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Jerzy Leszczynski

TitleProfessor of Chemistry, ICN Director
InstitutionJackson State University
DepartmentChemistry and Biochemistry
AddressPO Box 17910, Dept. of Chem. and Biochem., JSU
1400 J. R. Lynch Street
Jackson MS 39217
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    Collapse Biography 
    Collapse awards and honors
    1992AT&T Outstanding Faculty Award
    1992 - 1993Petroleum Research Fund Visiting Faculty Fellow, Rutgers University
    1995 - 1998Member of the Executive Committee for the International Society of Quantum Biology and Pharmacology
    1995Outstanding Faculty of the Year, Higher Education Appreciation Day, Working for Academic Excellence , Jackson State University
    1996STA Fellowship awarded by the Research Development Corporation of Japan
    2001 - 2007Portfolio Coordinator for Chemical – Biological Defense and Environmental Modeling, the University of Minnesota, Army High Performance Computing Research Center
    2001Presidential Distinguished Scholar Award, Jackson State University
    2001 - 2007Team Coordinator for Environmental Science, the University of Minnesota, Army High Performance Computing Research Center
    2001White House Millennium HBCU Award for Science and Technology
    2002Appears in “The Roll of Honor of the Polish Science,” Osrodek Przetwarzania Informacji, Poland
    2002Guest Professorship, Chinese Academy of Sciences, Shanghai
    2002Member of Research Board of Advisors for American Biographical Institute
    2002Member of the European Academy of Sciences
    2003Distinguished Faculty Fellow, 2003 ONR-ASEE Summer Faculty Research Program
    2003Honorary Doctorate, Dnipropetrovsk National University
    2003Honorary Member, International Academy of Engineering
    2003Medal for Distinguished Scientific Services, , Prydniprovsk State Academy of Civil Engineering
    2003Member, Ukrainian Ecological Academy of Sciences
    2004Honorary Professorship, Wroclaw University of Technology
    2004Member, European Academy of Sciences, Arts and Humanities
    2004Million Dollar Grantsmanship Award, Jackson State University
    2004Outstanding Mississippi Chemist, ACS Mississippi Section
    2004The Most Published Faculty in College of Science, Engineering and Technology Award, Jackson State University
    2005Faculty Research Productivity Award, Jackson State University
    2006Best Paper Award, 25th US Army Research Conference
    2006Distinguished Alumni Award , Wroclaw University of Technology
    2006Two Million Dollar Grantsmanship Award, Jackson State University
    2007The Maria Sklodowska-Curie’s Medal (Medal for prominent chemists working permanently abroad), Polish Chemical Society
    2008The Dag Mammarskjold Award (for individual contributions to global understanding), Jackson State University
    2009Honorary Professorship, Chongqing Normal University
    2009Member of Advisory Committee for the NSF Directorate of Mathematical and Physical Sciences
    2010Presidential Award for Excellence in Science, Mathematics, and Engineering Mentoring
    2010Professor – scientific title awarded by the President of the Republic of Poland, 2010
    2011 - 2012 NSF Advisory Committee on the Merit Review Process, Member
    2011National Academy of Inventors, Member
    2011National Science Board Task Force on Unsolicited Mild-Scale Research, Member
    2012High Grant Award Winner, Jackson State University

    Collapse Bibliographic 
    Collapse selected publications
    Publications listed below are automatically derived from MEDLINE/PubMed and other sources, which might result in incorrect or missing publications. Faculty can login to make corrections and additions.
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    PMC Citations indicate the number of times the publication was cited by articles in PubMed Central, and the Altmetric score represents citations in news articles and social media. (Note that publications are often cited in additional ways that are not shown here.) Fields are based on how the National Library of Medicine (NLM) classifies the publication's journal and might not represent the specific topic of the publication. Translation tags are based on the publication type and the MeSH terms NLM assigns to the publication. Some publications (especially newer ones and publications not in PubMed) might not yet be assigned Field or Translation tags.) Click a Field or Translation tag to filter the publications.
    1. Kar S, Leszczynski J. Open access in silico tools to predict the ADMET profiling of drug candidates. Expert Opin Drug Discov. 2020 Jul 31; 1-15. PMID: 32735147.
      Citations:    Fields:    
    2. Gorb L, Ilchenko M, Leszczynski J. A density functional theory study of simplest nanocomposites formed by graphene oxide and polyvinyl alcohol: geometry, interaction energy and vibrational spectrum. J Mol Model. 2020 Jun 25; 26(7):183. PMID: 32588140.
      Citations:    Fields:    
    3. Kar S, Leszczynski J. Is intraspecies QSTR model answer to toxicity data gap filling: Ecotoxicity modeling of chemicals to avian species. Sci Total Environ. 2020 Jun 01; 738:139858. PMID: 32526407.
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    4. Zhou JG, Yang S, Deng ZY, Leszczynski J. Relative Order of Acidity among Hydroxyl Groups of Oxyluciferin and Emission Light Colors in Aqueous Solution. J Photochem Photobiol A Chem. 2020 Jun 15; 397. PMID: 32612342.
      Citations:    
    5. Afantitis A, Melagraki G, Isigonis P, Tsoumanis A, Varsou DD, Valsami-Jones E, Papadiamantis A, Ellis LA, Sarimveis H, Doganis P, Karatzas P, Tsiros P, Liampa I, Lobaskin V, Greco D, Serra A, Kinaret PAS, Saarimäki LA, Grafström R, Kohonen P, Nymark P, Willighagen E, Puzyn T, Rybinska-Fryca A, Lyubartsev A, Alstrup Jensen K, Brandenburg JG, Lofts S, Svendsen C, Harrison S, Maier D, Tamm K, Jänes J, Sikk L, Dusinska M, Longhin E, Rundén-Pran E, Mariussen E, El Yamani N, Unger W, Radnik J, Tropsha A, Cohen Y, Leszczynski J, Ogilvie Hendren C, Wiesner M, Winkler D, Suzuki N, Yoon TH, Choi JS, Sanabria N, Gulumian M, Lynch I. NanoSolveIT Project: Driving nanoinformatics research to develop innovative and integrated tools for in silico nanosafety assessment. Comput Struct Biotechnol J. 2020; 18:583-602. PMID: 32226594.
      Citations:    
    6. Kapusta K, Sizochenko N, Anderson ML, Kolodziejczyk W, Voronkov EO, Saloni J, Leszczynski J, Hill GA. N-arylnaphthylamines as inhibitors of human immunodeficiency virus integrase - lens epithelium-derived growth factor interactions: theoretical studies. J Biomol Struct Dyn. 2020 Jan 31; 1-14. PMID: 31965914.
      Citations:    Fields:    
    7. Sviatenko LK, Gorb L, Leszczynski J, Leszczynska D, Okovytyy SI, Shukla MK. A density functional theory investigation of degradation of Nitroguanidine in the photoactivated triplet state. J Mol Model. 2019 Dec 03; 25(12):372. PMID: 31792603.
      Citations:    Fields:    
    8. Zubatiuk T, Hill G, Leszczynski J. How water affects mercury-halogen interaction in the atmosphere. J Mol Model. 2019 Nov 25; 25(12):357. PMID: 31768766.
      Citations:    Fields:    
    9. Khan M, Kar S, Wang J, Leszczynski J. Theoretical study of formate, tartrate, tartronate, and glycolate production from 6-carbon trioxylate intermediate in the citric acid cycle. J Mol Model. 2019 Nov 15; 25(12):347. PMID: 31729616.
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    10. Sizochenko N, Syzochenko M, Fjodorova N, Rasulev B, Leszczynski J. Evaluating genotoxicity of metal oxide nanoparticles: Application of advanced supervised and unsupervised machine learning techniques. Ecotoxicol Environ Saf. 2019 Dec 15; 185:109733. PMID: 31580980.
      Citations: 1     Fields:    Translation:HumansCells
    11. Sviatenko LK, Gorb L, Leszczynska D, Okovytyy SI, Shukla MK, Leszczynski J. Role of Singlet Oxygen in the Degradation of Selected Insensitive Munitions Compounds: A Comprehensive, Quantum Chemical Investigation. J Phys Chem A. 2019 Sep 05; 123(35):7597-7608. PMID: 31390208.
      Citations:    Fields:    
    12. Roy JK, Vasquez ES, Pinto HP, Kumari S, Walters KB, Leszczynski J. Computational and experimental approach to understanding the structural interplay of self-assembled end-terminated alkanethiolates on gold surfaces. Phys Chem Chem Phys. 2019 Nov 14; 21(42):23320-23328. PMID: 31432803.
      Citations:    Fields:    
    13. Zubatyuk R, Smith JS, Leszczynski J, Isayev O. Accurate and transferable multitask prediction of chemical properties with an atoms-in-molecules neural network. Sci Adv. 2019 Aug; 5(8):eaav6490. PMID: 31448325.
      Citations: 2     Fields:    
    14. Roy JK, Kar S, Leszczynski J. Optoelectronic Properties of C60 and C70 Fullerene Derivatives: Designing and Evaluating Novel Candidates for Efficient P3HT Polymer Solar Cells. Materials (Basel). 2019 Jul 16; 12(14). PMID: 31315218.
      Citations:    
    15. Ivashchenko VI, Turchi PEA, Gorb L, Leszczynski J, Medukh NR, Shevchenko RV. Temperature-induced phase transitions in the rock-salt type SiC: a first-principles study. J Phys Condens Matter. 2019 Jun 28; 31(40):405401. PMID: 31252417.
      Citations:    Fields:    
    16. Hoover G, Kar S, Guffey S, Leszczynski J, Sepúlveda MS. In vitro and in silico modeling of perfluoroalkyl substances mixture toxicity in an amphibian fibroblast cell line. Chemosphere. 2019 Oct; 233:25-33. PMID: 31163305.
      Citations: 1     Fields:    Translation:AnimalsCells
    17. Toropov AA, Toropova AP, Leszczynska D, Leszczynski J. "Ideal correlations" for biological activity of peptides. Biosystems. 2019 Jul; 181:51-57. PMID: 31028832.
      Citations:    Fields:    Translation:HumansAnimalsCells
    18. Petrosyan LS, Sizochenko N, Leszczynski J, Rasulev B. Modeling of Glass Transition Temperatures for Polymeric Coating Materials: Application of QSPR Mixture-based Approach. Mol Inform. 2019 08; 38(8-9):e1800150. PMID: 30945811.
      Citations:    Fields:    
    19. Kar S, Leszczynski J. Exploration of Computational Approaches to Predict the Toxicity of Chemical Mixtures. Toxics. 2019 Mar 19; 7(1). PMID: 30893892.
      Citations:    
    20. Samanta PN, Kar S, Leszczynski J. Recent Advances of In-Silico Modeling of Potent Antagonists for the Adenosine Receptors. Curr Pharm Des. 2019; 25(7):750-773. PMID: 30836910.
      Citations:    Fields:    Translation:Cells
    21. Toropova AP, Toropov AA, Benfenati E, Leszczynska D, Leszczynski J. Virtual Screening of Anti-Cancer Compounds: Application of Monte Carlo Technique. Anticancer Agents Med Chem. 2019; 19(2):148-153. PMID: 30360729.
      Citations:    Fields:    Translation:Humans
    22. Khan K, Kar S, Sanderson H, Roy K, Leszczynski J. Ecotoxicological Modeling, Ranking and Prioritization of Pharmaceuticals Using QSTR and i-QSTTR Approaches: Application of 2D and Fragment Based Descriptors. Mol Inform. 2019 08; 38(8-9):e1800078. PMID: 30474352.
      Citations:    Fields:    
    23. Sizochenko N, Gajewicz A, Leszczynski J, Puzyn T. Reply to the comment on "Causation or only correlation? Application of causal inference graphs for evaluating causality in nano-QSAR models" by D. A. Tasi, J. Csontos, B. Nagy, Z. Kónya and G. Tasi, Nanoscale, 2018, 10, C8NR02377H. Nanoscale. 2018 Nov 15; 10(44):20867-20868. PMID: 30383053.
      Citations:    Fields:    
    24. Jean J, Kar S, Leszczynski J. QSAR modeling of adipose/blood partition coefficients of Alcohols, PCBs, PBDEs, PCDDs and PAHs: A data gap filling approach. Environ Int. 2018 12; 121(Pt 2):1193-1203. PMID: 30376998.
      Citations:    Fields:    Translation:Humans
    25. Ojha PK, Kar S, Roy K, Leszczynski J. Toward comprehension of multiple human cells uptake of engineered nano metal oxides: quantitative inter cell line uptake specificity (QICLUS) modeling. Nanotoxicology. 2019 02; 13(1):14-34. PMID: 30354872.
      Citations:    Fields:    Translation:HumansCells
    26. Toropova AP, Toropov AA, Veselinovic AM, Veselinovic JB, Leszczynska D, Leszczynski J. Semi-correlations combined with the index of ideality of correlation: a tool to build up model of mutagenic potential. Mol Cell Biochem. 2019 Feb; 452(1-2):133-140. PMID: 30074137.
      Citations:    Fields:    Translation:Humans
    27. Roy JK, Kar S, Leszczynski J. Insight into the optoelectronic properties of designed solar cells efficient tetrahydroquinoline dye-sensitizers on TiO2(101) surface: first principles approach. Sci Rep. 2018 Jul 20; 8(1):10997. PMID: 30030505.
      Citations:    Fields:    
    28. Kar S, Ghosh S, Leszczynski J. Single or mixture halogenated chemicals? Risk assessment and developmental toxicity prediction on zebrafish embryos based on weighted descriptors approach. Chemosphere. 2018 Nov; 210:588-596. PMID: 30031342.
      Citations:    Fields:    Translation:HumansAnimals
    29. Golbamaki A, Golbamaki N, Sizochenko N, Rasulev B, Leszczynski J, Benfenati E. Genotoxicity induced by metal oxide nanoparticles: a weight of evidence study and effect of particle surface and electronic properties. Nanotoxicology. 2018 12; 12(10):1113-1129. PMID: 29888633.
      Citations:    Fields:    Translation:HumansAnimalsCells
    30. Samanta PN, Leszczynski J. High-temperature thermoelectric transport behavior of the Al/?-Al2O3 interface: impact of electron and phonon scattering at nanoscale metal-ceramic contacts. Phys Chem Chem Phys. 2018 May 30; 20(21):14513-14524. PMID: 29766155.
      Citations:    Fields:    
    31. Toropova AP, Toropov AA, Benfenati E, Leszczynska D, Leszczynski J. Prediction of antimicrobial activity of large pool of peptides using quasi-SMILES. Biosystems. 2018 Jul; 169-170:5-12. PMID: 29800627.
      Citations:    Fields:    Translation:Cells
    32. C P A, Subhramanian S, Sizochenko N, Melge AR, Leszczynski J, Mohan CG. Multiple e-Pharmacophore modeling to identify a single molecule that could target both streptomycin and paromomycin binding sites for 30S ribosomal subunit inhibition. J Biomol Struct Dyn. 2019 Apr; 37(6):1582-1596. PMID: 29633917.
      Citations:    Fields:    Translation:Cells
    33. Toropov AA, Sizochenko N, Toropova AP, Leszczynski J. Towards the Development of Global Nano-Quantitative Structure-Property Relationship Models: Zeta Potentials of Metal Oxide Nanoparticles. Nanomaterials (Basel). 2018 Apr 15; 8(4). PMID: 29662037.
      Citations:    
    34. Khan MH, Leszczynska D, Majumdar D, Roszak S, Leszczynski J. Interactions of Substituted Nitroaromatics with Model Graphene Systems: Applicability of Hammett Substituent Constants To Predict Binding Energies. ACS Omega. 2018 Mar 31; 3(3):2773-2785. PMID: 31458554.
      Citations:    
    35. Kapusta K, Sizochenko N, Karabulut S, Okovytyy S, Voronkov E, Leszczynski J. QSPR modeling of optical rotation of amino acids using specific quantum chemical descriptors. J Mol Model. 2018 Feb 17; 24(3):59. PMID: 29455382.
      Citations:    Fields:    Translation:Cells
    36. Gu J, Wang J, Leszczynski J. Structure and Energetics of (111) Surface of ?-Al2O3: Insights from DFT Including Periodic Boundary Approach. ACS Omega. 2018 Feb 28; 3(2):1881-1888. PMID: 31458500.
      Citations:    
    37. Golius A, Gorb L, Isayev O, Leszczynski J. Diffusion of energetic compounds through biological membrane: Application of classical MD and COSMOmic approximations. J Biomol Struct Dyn. 2019 Jan; 37(1):247-255. PMID: 29301457.
      Citations:    Fields:    Translation:Cells
    38. Sizochenko N, Mikolajczyk A, Jagiello K, Puzyn T, Leszczynski J, Rasulev B. How the toxicity of nanomaterials towards different species could be simultaneously evaluated: a novel multi-nano-read-across approach. Nanoscale. 2018 Jan 03; 10(2):582-591. PMID: 29168526.
      Citations: 1     Fields:    
    39. Kar S, Roy K, Leszczynski J. Applicability Domain: A Step Toward Confident Predictions and Decidability for QSAR Modeling. Methods Mol Biol. 2018; 1800:141-169. PMID: 29934891.
      Citations: 1     Fields:    
    40. Kar S, Roy K, Leszczynski J. Impact of Pharmaceuticals on the Environment: Risk Assessment Using QSAR Modeling Approach. Methods Mol Biol. 2018; 1800:395-443. PMID: 29934904.
      Citations:    Fields:    Translation:HumansAnimalsPHPublic Health
    41. Mirchi A, Sizochenko N, Dinadayalane T, Leszczynski J. Binding of Alkali Metal Ions with 1,3,5-Tri(phenyl)benzene and 1,3,5-Tri(naphthyl)benzene: The Effect of Phenyl and Naphthyl Ring Substitution on Cation-p Interactions Revealed by DFT Study. J Phys Chem A. 2017 Nov 22; 121(46):8927-8938. PMID: 29068230.
      Citations:    Fields:    
    42. Labidi H, Pinto HP, Leszczynski J, Riedel D. Exploiting a single intramolecular conformational switching Ni-TPP molecule to probe charge transfer dynamics at the nanoscale on bare Si(100)-2 × 1. Phys Chem Chem Phys. 2017 Nov 01; 19(42):28982-28992. PMID: 29063085.
      Citations:    Fields:    
    43. Mikolajczyk A, Sizochenko N, Mulkiewicz E, Malankowska A, Nischk M, Jurczak P, Hirano S, Nowaczyk G, Zaleska-Medynska A, Leszczynski J, Gajewicz A, Puzyn T. Evaluating the toxicity of TiO2-based nanoparticles to Chinese hamster ovary cells and Escherichia coli: a complementary experimental and computational approach. Beilstein J Nanotechnol. 2017; 8:2171-2180. PMID: 29114443.
      Citations:    
    44. Sizochenko N, Leszczynska D, Leszczynski J. Modeling of Interactions between the Zebrafish Hatching Enzyme ZHE1 and A Series of Metal Oxide Nanoparticles: Nano-QSAR and Causal Analysis of Inactivation Mechanisms. Nanomaterials (Basel). 2017 Oct 16; 7(10). PMID: 29035311.
      Citations:    
    45. Gorb L, Zubatiuk TA, Zubatyuk R, Hovorun D, Leszczynski J. d(A)3d(T)3 and d(G)3d(C)3 B-DNA mini-helixes: the DFT/M06-2x and DFT/B97-D3 comparison of geometrical and energetic characteristics. J Mol Model. 2017 Sep 26; 23(10):289. PMID: 28948401.
      Citations:    Fields:    Translation:Cells
    46. Copeland C, Menon O, Majumdar D, Roszak S, Leszczynski J. Understanding the influence of low-frequency vibrations on the hydrogen bonds of acetic acid and acetamide dimers. Phys Chem Chem Phys. 2017 Sep 20; 19(36):24866-24878. PMID: 28869271.
      Citations:    Fields:    
    47. Portis B, Mirchi A, Emami Khansari M, Pramanik A, Johnson CR, Powell DR, Leszczynski J, Hossain MA. An Ideal C3-Symmetric Sulfate Complex: Molecular Recognition of Oxoanions by m-Nitrophenyl- and Pentafluorophenyl-Functionalized Hexaurea Receptors. ACS Omega. 2017 Sep 30; 2(9):5840-5849. PMID: 28983526.
      Citations:    
    48. Bañares MA, Haase A, Tran L, Lobaskin V, Oberdörster G, Rallo R, Leszczynski J, Hoet P, Korenstein R, Hardy B, Puzyn T. CompNanoTox2015: novel perspectives from a European conference on computational nanotoxicology on predictive nanotoxicology. Nanotoxicology. 2017 Sep; 11(7):839-845. PMID: 28885075.
      Citations:    Fields:    Translation:HumansAnimals
    49. Ahmed L, Rasulev B, Kar S, Krupa P, Mozolewska MA, Leszczynski J. Inhibitors or toxins? Large library target-specific screening of fullerene-based nanoparticles for drug design purpose. Nanoscale. 2017 Jul 27; 9(29):10263-10276. PMID: 28696446.
      Citations: 1     Fields:    Translation:Cells
    50. Emami Khansari M, Mirchi A, Pramanik A, Johnson CR, Leszczynski J, Hossain MA. Remarkable hexafunctional anion receptor with operational urea-based inner cleft and thiourea-based outer cleft: Novel design with high-efficiency for sulfate binding. Sci Rep. 2017 07 20; 7(1):6032. PMID: 28729544.
      Citations: 2     Fields:    Translation:Cells
    51. Kar S, Sepúlveda MS, Roy K, Leszczynski J. Endocrine-disrupting activity of per- and polyfluoroalkyl substances: Exploring combined approaches of ligand and structure based modeling. Chemosphere. 2017 Oct; 184:514-523. PMID: 28622647.
      Citations:    Fields:    Translation:Humans
    52. Sviatenko LK, Gorb L, Leszczynska D, Okovytyy SI, Shukla MK, Leszczynski J. In silico kinetics of alkaline hydrolysis of 1,3,5-trinitro-1,3,5-triazinane (RDX): M06-2X investigation. Environ Sci Process Impacts. 2017 Mar 22; 19(3):388-394. PMID: 28079226.
      Citations:    Fields:    Translation:CellsPHPublic Health
    53. Sergeieva T, Bilichenko M, Holodnyak S, Monaykina YV, Okovytyy SI, Kovalenko SI, Voronkov E, Leszczynski J. Correction to "Origin of Substituent Effect on Tautomeric Behavior of 1,2,4-Triazole Derivatives: Combined Spectroscopic and Theoretical Study". J Phys Chem A. 2017 03 30; 121(12):2544. PMID: 28326780.
      Citations:    Fields:    
    54. Gooch A, Sizochenko N, Rasulev B, Gorb L, Leszczynski J. In vivo toxicity of nitroaromatics: A comprehensive quantitative structure-activity relationship study. Environ Toxicol Chem. 2017 08; 36(8):2227-2233. PMID: 28169452.
      Citations: 2     Fields:    Translation:Animals
    55. Toropova AP, Toropov AA, Leszczynska D, Leszczynski J. CORAL and Nano-QFAR: Quantitative feature - Activity relationships (QFAR) for bioavailability of nanoparticles (ZnO, CuO, Co3O4, and TiO2). Ecotoxicol Environ Saf. 2017 May; 139:404-407. PMID: 28192776.
      Citations: 1     Fields:    
    56. Gooch A, Sizochenko N, Sviatenko L, Gorb L, Leszczynski J. A quantum chemical based toxicity study of estimated reduction potential and hydrophobicity in series of nitroaromatic compounds. SAR QSAR Environ Res. 2017 Feb; 28(2):133-150. PMID: 28235392.
      Citations: 1     Fields:    Translation:HumansAnimalsCells
    57. Pham HT, Majumdar D, Leszczynski J, Nguyen MT. 4d and 5d bimetal doped tubular silicon clusters Si12M2 with M = Nb, Ta, Mo and W: a bimetallic configuration model. Phys Chem Chem Phys. 2017 Jan 25; 19(4):3115-3124. PMID: 28079906.
      Citations:    Fields:    
    58. Watkins M, Sizochenko N, Moore Q, Golebiowski M, Leszczynska D, Leszczynski J. Chlorophenol sorption on multi-walled carbon nanotubes: DFT modeling and structure-property relationship analysis. J Mol Model. 2017 Feb; 23(2):39. PMID: 28120122.
      Citations:    Fields:    
    59. Kar S, Leszczynski J. Recent Advances of Computational Modeling for Predicting Drug Metabolism: A Perspective. Curr Drug Metab. 2017; 18(12):1106-1122. PMID: 28595533.
      Citations:    Fields:    Translation:HumansAnimals
    60. Sergeieva T, Bilichenko M, Holodnyak S, Monaykina YV, Okovytyy SI, Kovalenko SI, Voronkov E, Leszczynski J. Origin of Substituent Effect on Tautomeric Behavior of 1,2,4-Triazole Derivatives: Combined Spectroscopic and Theoretical Study. J Phys Chem A. 2016 Dec 29; 120(51):10116-10122. PMID: 27977199.
      Citations:    Fields:    
    61. Karabulut S, Sizochenko N, Orhan A, Leszczynski J. A DFT-based QSAR study on inhibition of human dihydrofolate reductase. J Mol Graph Model. 2016 11; 70:23-29. PMID: 27649548.
      Citations: 3     Fields:    Translation:Humans
    62. Jagiello K, Grzonkowska M, Swirog M, Ahmed L, Rasulev B, Avramopoulos A, Papadopoulos MG, Leszczynski J, Puzyn T. Advantages and limitations of classic and 3D QSAR approaches in nano-QSAR studies based on biological activity of fullerene derivatives. J Nanopart Res. 2016; 18(9):256. PMID: 27642255.
      Citations:    
    63. Sviatenko LK, Gorb L, Hill FC, Leszczynska D, Shukla MK, Okovytyy SI, Hovorun D, Leszczynski J. In Silico Alkaline Hydrolysis of Octahydro-1,3,5,7-tetranitro-1,3,5,7-tetrazocine: Density Functional Theory Investigation. Environ Sci Technol. 2016 09 20; 50(18):10039-46. PMID: 27523798.
      Citations: 1     Fields:    Translation:Cells
    64. Toropova AP, Toropov AA, Veselinovic AM, Veselinovic JB, Leszczynska D, Leszczynski J. Monte Carlo-based quantitative structure-activity relationship models for toxicity of organic chemicals to Daphnia magna. Environ Toxicol Chem. 2016 11; 35(11):2691-2697. PMID: 27110865.
      Citations:    Fields:    Translation:Animals
    65. Klimenko K, Kuz'min V, Ognichenko L, Gorb L, Shukla M, Vinas N, Perkins E, Polishchuk P, Artemenko A, Leszczynski J. Novel enhanced applications of QSPR models: Temperature dependence of aqueous solubility. J Comput Chem. 2016 08 15; 37(22):2045-51. PMID: 27338156.
      Citations: 1     Fields:    
    66. Yilmaz V, Yilmaz H, Arslan Z, Leszczynski J. Novel Imprinted Polymer for the Preconcentration of Cadmium with Determination by Inductively Coupled Plasma Mass Spectrometry. Anal Lett. 2017; 50(3):482-499. PMID: 28239183.
      Citations:    
    67. Gu J, Wang J, Leszczynski J. Electron interaction with a DNA duplex: dCpdC:dGpdG. Phys Chem Chem Phys. 2016 05 21; 18(19):13657-65. PMID: 27139598.
      Citations:    Fields:    Translation:Cells
    68. Sizochenko N, Gajewicz A, Leszczynski J, Puzyn T. Causation or only correlation? Application of causal inference graphs for evaluating causality in nano-QSAR models. Nanoscale. 2016 Apr 07; 8(13):7203-8. PMID: 26972917.
      Citations: 3     Fields:    Translation:Cells
    69. Haque SA, Saeed MA, Jahan A, Wang J, Leszczynski J, Hossain MA. Experimental and Theoretical Aspects of Anion Complexes with a Thiophene-Based Cryptand. Comments Mod Chem A Comments Inorg Chem. 2016; 36(6):305-326. PMID: 28216803.
      Citations:    
    70. Watkins M, Sizochenko N, Rasulev B, Leszczynski J. Estimation of melting points of large set of persistent organic pollutants utilizing QSPR approach. J Mol Model. 2016 Mar; 22(3):55. PMID: 26874948.
      Citations:    Fields:    
    71. Sviatenko LK, Gorb L, Hill FC, Leszczynska D, Leszczynski J. Structure and electrochemical properties for complexes of nitrocompounds with inorganic ions: A theoretical approach. J Comput Chem. 2016 05 15; 37(13):1206-13. PMID: 26813584.
      Citations:    Fields:    
    72. Golius A, Gorb L, Michalkova Scott A, Hill FC, Shukla M, Goins AB, Johnson DR, Leszczynski J. Experimental and computational study of membrane affinity for selected energetic compounds. Chemosphere. 2016 Apr; 148:322-7. PMID: 26820779.
      Citations:    Fields:    Translation:PHPublic Health
    73. Sviatenko LK, Gorb L, Shukla MK, Seiter JM, Leszczynska D, Leszczynski J. Adsorption of 2,4,6,8,10,12-hexanitro-2,4,6,8,10,12-hexaazaisowurtzitane (CL-20) on a soil organic matter. A DFT M05 computational study. Chemosphere. 2016 Apr; 148:294-9. PMID: 26814703.
      Citations: 1     Fields:    Translation:Cells
    74. Kar S, Gajewicz A, Roy K, Leszczynski J, Puzyn T. Extrapolating between toxicity endpoints of metal oxide nanoparticles: Predicting toxicity to Escherichia coli and human keratinocyte cell line (HaCaT) with Nano-QTTR. Ecotoxicol Environ Saf. 2016 Apr; 126:238-244. PMID: 26773833.
      Citations: 5     Fields:    Translation:HumansCells
    75. Antypenko O, Kovalenko S, Rasulev B, Leszczynski J. Synthesis of 6-N-R-Tetrazolo[1,5-c]quinazolin-5(6H)-ones and Their Anticancer Activity. Acta Chim Slov. 2016; 63(3):638-45. PMID: 27640391.
      Citations:    Fields:    Translation:HumansCells
    76. Toropova AP, Toropov AA, Veselinovic AM, Veselinovic JB, Benfenati E, Leszczynska D, Leszczynski J. Nano-QSAR: Model of mutagenicity of fullerene as a mathematical function of different conditions. Ecotoxicol Environ Saf. 2016 Feb; 124:32-36. PMID: 26452192.
      Citations: 2     Fields:    Translation:Cells
    77. Zubatiuk T, Kukuev MA, Korolyova AS, Gorb L, Nyporko A, Hovorun D, Leszczynski J. Structure and Binding Energy of Double-Stranded A-DNA Mini-helices: Quantum-Chemical Study. J Phys Chem B. 2015 Oct 08; 119(40):12741-9. PMID: 26356008.
      Citations: 2     Fields:    Translation:Cells
    78. Sviatenko LK, Gorb L, Hill FC, Leszczynska D, Leszczynski J. Structure and Redox Properties of 5-Amino-3-nitro-1H-1,2,4-triazole (ANTA) Adsorbed on a Silica Surface: A DFT M05 Computational Study. J Phys Chem A. 2015 Jul 23; 119(29):8139-45. PMID: 26098296.
      Citations:    Fields:    
    79. Yilmaz H, Rasulev B, Leszczynski J. Modeling the Dispersibility of Single Walled Carbon Nanotubes in Organic Solvents by Quantitative Structure-Activity Relationship Approach. Nanomaterials (Basel). 2015 May 12; 5(2):778-791. PMID: 28347035.
      Citations:    
    80. Sviatenko LK, Gorb L, Hill FC, Leszczynska D, Okovytyy SI, Leszczynski J. Alkaline hydrolysis of hexahydro-1,3,5-trinitro-1,3,5-triazine: M06-2X investigation. Chemosphere. 2015 Sep; 134:31-8. PMID: 25911044.
      Citations: 1     Fields:    Translation:CellsPHPublic Health
    81. Golbamaki N, Rasulev B, Cassano A, Robinson RL, Benfenati E, Leszczynski J, Cronin MT. Correction: Genotoxicity of metal oxide nanomaterials: review of recent data and discussion of possible mechanisms. Nanoscale. 2015 Apr 14; 7(14):6388. PMID: 25776996.
      Citations:    Fields:    
    82. Yilmaz H, Sizochenko N, Rasulev B, Toropov A, Guzel Y, Kuz'min V, Leszczynska D, Leszczynski J. Amino substituted nitrogen heterocycle ureas as kinase insert domain containing receptor (KDR) inhibitors: Performance of structure-activity relationship approaches. J Food Drug Anal. 2015 Jun; 23(2):168-175. PMID: 28911371.
      Citations:    Fields:    
    83. Sviatenko LK, Isayev O, Gorb L, Hill FC, Leszczynska D, Leszczynski J. Are the reduction and oxidation properties of nitrocompounds dissolved in water different from those produced when adsorbed on a silica surface? A DFT M05-2X computational study. J Comput Chem. 2015 May 30; 36(14):1029-35. PMID: 25736204.
      Citations:    Fields:    Translation:Cells
    84. Golbamaki N, Rasulev B, Cassano A, Marchese Robinson RL, Benfenati E, Leszczynski J, Cronin MT. Genotoxicity of metal oxide nanomaterials: review of recent data and discussion of possible mechanisms. Nanoscale. 2015 Feb 14; 7(6):2154-98. PMID: 25580680.
      Citations: 20     Fields:    Translation:HumansAnimals
    85. Toropova AP, Toropov AA, Benfenati E, Leszczynska D, Leszczynski J. QSAR model as a random event: A case of rat toxicity. Bioorg Med Chem. 2015 Mar 15; 23(6):1223-30. PMID: 25703247.
      Citations: 3     Fields:    Translation:Animals
    86. Paytakov G, Dinadayalane T, Leszczynski J. Toward selection of efficient density functionals for van der Waals molecular complexes: comparative study of C-H···p and N-H···p interactions. J Phys Chem A. 2015 Feb 19; 119(7):1190-200. PMID: 25606662.
      Citations: 1     Fields:    
    87. Khansari ME, Johnson CR, Basaran I, Nafis A, Wang J, Leszczynski J, Hossain MA. Synthesis and anion binding studies of tris(3-aminopropyl)amine-based tripodal urea and thiourea receptors: Proton transfer-induced selectivity for hydrogen sulfate over sulfate. RSC Adv. 2015; 5(23):17606-17614. PMID: 28184300.
      Citations:    
    88. Shevchenko IV, Turcheniuk KV, Kirilchuk AA, Leszczynski J, Rozhenko AB. On the reaction of diaminocarbenes with aroylimines. J Org Chem. 2015 Feb 06; 80(3):1387-94. PMID: 25549661.
      Citations:    Fields:    
    89. Ahmed L, Rhaman MM, Mendy JS, Wang J, Fronczek FR, Powell DR, Leszczynski J, Hossain MA. Experimental and theoretical studies on halide binding with a p-xylyl-based azamacrocycle. J Phys Chem A. 2015 Jan 15; 119(2):383-94. PMID: 25517862.
      Citations: 3     Fields:    Translation:Cells
    90. Toropov AA, Toropova AP, Veselinovic AM, Veselinovic JB, Nesmerak K, Raska I, Duchowicz PR, Castro EA, Kudyshkin VO, Leszczynska D, Leszczynski J. The Monte Carlo method based on eclectic data as an efficient tool for predictions of endpoints for nanomaterials - two examples of application. Comb Chem High Throughput Screen. 2015; 18(4):376-86. PMID: 25747446.
      Citations:    Fields:    Translation:Cells
    91. Reis H, Rasulev B, Papadopoulos MG, Leszczynski J. Reliable but Timesaving: In Search of an Efficient Quantum-chemical Method for the Description of Functional Fullerenes. Curr Top Med Chem. 2015; 15(18):1845-58. PMID: 25961522.
      Citations:    Fields:    
    92. Mikolajczyk A, Pinto HP, Gajewicz A, Puzyn T, Leszczynski J. Ab Initio Studies of Anatase TiO2 (101) Surface-supported Au8 Clusters. Curr Top Med Chem. 2015; 15(18):1859-67. PMID: 25961526.
      Citations: 1     Fields:    
    93. Zubatiuk T, Shishkin O, Gorb L, Hovorun D, Leszczynski J. Structural waters in the minor and major grooves of DNA--a major factor governing structural adjustments of the A-T mini-helix. J Phys Chem B. 2015 Jan 15; 119(2):381-91. PMID: 25495126.
      Citations:    Fields:    Translation:Cells
    94. Yengui M, Pinto HP, Leszczynski J, Riedel D. Atomic scale study of corrugating and anticorrugating states on the bare Si(1?0?0) surface. J Phys Condens Matter. 2015 Feb 04; 27(4):045001. PMID: 25524935.
      Citations: 1     Fields:    
    95. Gajewicz A, Cronin MT, Rasulev B, Leszczynski J, Puzyn T. Novel approach for efficient predictions properties of large pool of nanomaterials based on limited set of species: nano-read-across. Nanotechnology. 2015 Jan 09; 26(1):015701. PMID: 25473798.
      Citations: 9     Fields:    Translation:Humans
    96. Sizochenko N, Rasulev B, Gajewicz A, Kuz'min V, Puzyn T, Leszczynski J. From basic physics to mechanisms of toxicity: the "liquid drop" approach applied to develop predictive classification models for toxicity of metal oxide nanoparticles. Nanoscale. 2014 Nov 21; 6(22):13986-93. PMID: 25317542.
      Citations: 8     Fields:    Translation:HumansCells
    97. Toropova AP, Toropov AA, Rallo R, Leszczynska D, Leszczynski J. Optimal descriptor as a translator of eclectic data into prediction of cytotoxicity for metal oxide nanoparticles under different conditions. Ecotoxicol Environ Saf. 2015 Feb; 112:39-45. PMID: 25463851.
      Citations: 6     Fields:    Translation:Cells
    98. Gu J, Wang J, Leszczynski J. Photoinduced electron detachment and proton transfer: the proposal for alternative path of formation of triplet states of guanine (G) and cytosine (C) pair. J Phys Chem B. 2015 Feb 12; 119(6):2454-8. PMID: 25340559.
      Citations:    Fields:    Translation:Cells
    99. Toropova AP, Toropov AA, Benfenati E, Korenstein R, Leszczynska D, Leszczynski J. Optimal nano-descriptors as translators of eclectic data into prediction of the cell membrane damage by means of nano metal-oxides. Environ Sci Pollut Res Int. 2015 Jan; 22(1):745-57. PMID: 25223357.
      Citations: 1     Fields:    Translation:Cells
    100. Sviatenko L, Kinney C, Gorb L, Hill FC, Bednar AJ, Okovytyy S, Leszczynski J. Comprehensive investigations of kinetics of alkaline hydrolysis of TNT (2,4,6-trinitrotoluene), DNT (2,4-dinitrotoluene), and DNAN (2,4-dinitroanisole). Environ Sci Technol. 2014 Sep 02; 48(17):10465-74. PMID: 25083594.
      Citations: 2     Fields:    Translation:Cells
    101. Toropova AP, Toropov AA, Benfenati E, Puzyn T, Leszczynska D, Leszczynski J. Optimal descriptor as a translator of eclectic information into the prediction of membrane damage: the case of a group of ZnO and TiO2 nanoparticles. Ecotoxicol Environ Saf. 2014 Oct; 108:203-9. PMID: 25086232.
      Citations: 2     Fields:    Translation:HumansCells
    102. Roszak R, Roszak S, Majumdar D, Firlej L, Kuchta B, Leszczynski J. Unique bonding nature of carbon-substituted Be2 dimer inside the carbon (sp(2)) network. J Phys Chem A. 2014 Jul 31; 118(30):5727-33. PMID: 25007126.
      Citations: 1     Fields:    
    103. Gajewicz A, Schaeublin N, Rasulev B, Hussain S, Leszczynska D, Puzyn T, Leszczynski J. Towards understanding mechanisms governing cytotoxicity of metal oxides nanoparticles: hints from nano-QSAR studies. Nanotoxicology. 2015 May; 9(3):313-25. PMID: 24983896.
      Citations: 15     Fields:    Translation:HumansCells
    104. Kar S, Gajewicz A, Puzyn T, Roy K, Leszczynski J. Periodic table-based descriptors to encode cytotoxicity profile of metal oxide nanoparticles: a mechanistic QSTR approach. Ecotoxicol Environ Saf. 2014 Sep; 107:162-9. PMID: 24949897.
      Citations: 4     Fields:    Translation:Cells
    105. Sviatenko LK, Gorb L, Hovorun D, Leszczynski J. In silico kinetics and mechanism of interaction of cis-2-butene-1,4-dial with 2'-deoxycytidine. Chem Res Toxicol. 2014 Jun 16; 27(6):981-9. PMID: 24841187.
      Citations:    Fields:    Translation:Cells
    106. Karabulut S, Paytakov G, Leszczynski J. Reduction of aflatoxin B1 to aflatoxicol: a comprehensive DFT study provides clues to its toxicity. J Sci Food Agric. 2014 Dec; 94(15):3134-40. PMID: 24652695.
      Citations: 2     Fields:    Translation:HumansCells
    107. Turabekova M, Rasulev B, Theodore M, Jackman J, Leszczynska D, Leszczynski J. Immunotoxicity of nanoparticles: a computational study suggests that CNTs and C60 fullerenes might be recognized as pathogens by Toll-like receptors. Nanoscale. 2014 Apr 07; 6(7):3488-95. PMID: 24548972.
      Citations: 12     Fields:    Translation:HumansCells
    108. Sergeieva TY, Voskoboynik OY, Okovytyy SI, Kovalenko SI, Shishkina SV, Shishkin OV, Leszczynski J. Hydrazinolysis of 3-R-[1,2,4]triazino[2,3-c]quinazolin-2-ones. Synthetic and theoretical aspects. J Phys Chem A. 2014 Mar 13; 118(10):1895-905. PMID: 24533576.
      Citations:    Fields:    Translation:Cells
    109. Chomicz L, Furmanchuk A, Leszczynski J, Rak J. Electron induced single strand break and cyclization: a DFT study on the radiosensitization mechanism of the nucleotide of 8-bromoguanine. Phys Chem Chem Phys. 2014 Apr 14; 16(14):6568-74. PMID: 24569645.
      Citations: 2     Fields:    Translation:Cells
    110. Paytakov G, Gorb L, Stepanyugin A, Samiylenko S, Hovorun D, Leszczynski J. Homodimers of cytosine and 1-methylcytosine. A DFT study of geometry, relative stability and H-NMR shifts in gas-phase and selected solvents. J Mol Model. 2014 Mar; 20(3):2115. PMID: 24549791.
      Citations:    Fields:    Translation:Cells
    111. Rhaman MM, Ahmed L, Wang J, Powell DR, Leszczynski J, Hossain MA. Encapsulation and selectivity of sulfate with a furan-based hexaazamacrocyclic receptor in water. Org Biomol Chem. 2014 Apr 07; 12(13):2045-8. PMID: 24554233.
      Citations: 7     Fields:    Translation:Cells
    112. Rozhenko AB, Schoeller WW, Leszczynski J. On the stability of perfluoroalkyl-substituted singlet carbenes: a coupled-cluster quantum chemical study. J Phys Chem A. 2014 Feb 27; 118(8):1479-88. PMID: 24471524.
      Citations:    Fields:    
    113. He X, Aker WG, Leszczynski J, Hwang HM. Using a holistic approach to assess the impact of engineered nanomaterials inducing toxicity in aquatic systems. J Food Drug Anal. 2014 Mar; 22(1):128-146. PMID: 24673910.
      Citations: 2     Fields:    Translation:HumansAnimals
    114. Gu J, Wang J, Leszczynski J. Electron interaction with phosphate cytidine oligomer dCpdC: base-centered radical anions and their electronic spectra. J Phys Chem B. 2014 Jan 30; 118(4):915-20. PMID: 24397482.
      Citations:    Fields:    Translation:Cells
    115. Turabekova MA, Rasulev BF, Dzhakhangirov FN, Toropov AA, Leszczynska D, Leszczynski J. Aconitum and delphinium diterpenoid alkaloids of local anesthetic activity: comparative QSAR analysis based on GA-MLRA/PLS and optimal descriptors approach. J Environ Sci Health C Environ Carcinog Ecotoxicol Rev. 2014; 32(3):213-38. PMID: 25226219.
      Citations: 1     Fields:    Translation:Animals
    116. Hassan A, Dinadayalane TC, Grabowski SJ, Leszczynski J. Structural, energetic, spectroscopic and QTAIM analyses of cation-p interactions involving mono- and bi-cyclic ring fused benzene systems. Phys Chem Chem Phys. 2013 Dec 28; 15(48):20839-56. PMID: 24196371.
      Citations: 1     Fields:    
    117. Karabulut S, Namli H, Kurtaran R, Yildirim LT, Leszczynski J. Modeling the intermolecular interactions: molecular structure of N-3-hydroxyphenyl-4-methoxybenzamide. J Mol Graph Model. 2014 Mar; 48:1-8. PMID: 24361848.
      Citations:    Fields:    Translation:Cells
    118. Toropov AA, Toropova AP, Raska I, Leszczynska D, Leszczynski J. Comprehension of drug toxicity: software and databases. Comput Biol Med. 2014 Feb; 45:20-5. PMID: 24480159.
      Citations: 3     Fields:    Translation:HumansAnimals
    119. Zubatiuk TA, Shishkin OV, Gorb L, Hovorun DM, Leszczynski J. B-DNA characteristics are preserved in double stranded d(A)3·d(T)3 and d(G)3·d(C)3 mini-helixes: conclusions from DFT/M06-2X study. Phys Chem Chem Phys. 2013 Nov 07; 15(41):18155-66. PMID: 24065071.
      Citations: 5     Fields:    Translation:Cells
    120. Wang J, Gu J, Nguyen MT, Springsteen G, Leszczynski J. From formamide to adenine: a self-catalytic mechanism for an abiotic approach. J Phys Chem B. 2013 Nov 14; 117(45):14039-45. PMID: 24147593.
      Citations: 1     Fields:    Translation:Cells
    121. Ahmed L, Rasulev B, Turabekova M, Leszczynska D, Leszczynski J. Receptor- and ligand-based study of fullerene analogues: comprehensive computational approach including quantum-chemical, QSAR and molecular docking simulations. Org Biomol Chem. 2013 Sep 21; 11(35):5798-808. PMID: 23900343.
      Citations: 5     Fields:    Translation:HumansCells
    122. Kadlubanski P, Calderón-Mojica K, Rodriguez WA, Majumdar D, Roszak S, Leszczynski J. Role of the multipolar electrostatic interaction energy components in strong and weak cation-p interactions. J Phys Chem A. 2013 Aug 22; 117(33):7989-8000. PMID: 23895641.
      Citations:    Fields:    
    123. Karabulut S, Namli H, Leszczynski J. Detection of tautomer proportions of dimedone in solution: a new approach based on theoretical and FT-IR viewpoint. J Comput Aided Mol Des. 2013 Aug; 27(8):681-8. PMID: 23922034.
      Citations:    Fields:    
    124. Wang J, Gu J, Nguyen MT, Springsteen G, Leszczynski J. From formamide to purine: a self-catalyzed reaction pathway provides a feasible mechanism for the entire process. J Phys Chem B. 2013 Aug 15; 117(32):9333-42. PMID: 23902343.
      Citations: 4     Fields:    Translation:Cells
    125. Lv W, Chen Y, Li D, Chen X, Leszczynski J. Methyl-triclosan binding to human serum albumin: multi-spectroscopic study and visualized molecular simulation. Chemosphere. 2013 Oct; 93(6):1125-30. PMID: 23911262.
      Citations: 1     Fields:    Translation:HumansCells
    126. Chomicz L, Leszczynski J, Rak J. Electron-induced degradation of 8-bromo-2'-deoxyadenosine 3',5'-diphosphate, a DNA radiosensitizing nucleotide. J Phys Chem B. 2013 Jul 25; 117(29):8681-8. PMID: 23802987.
      Citations: 1     Fields:    
    127. Karabulut S, Leszczynski J. Anomeric and rotameric preferences of glucopyranose in vacuo, water and organic solvents. J Mol Model. 2013 Sep; 19(9):3637-45. PMID: 23756829.
      Citations:    Fields:    Translation:Cells
    128. Toropov AA, Toropova AP, Puzyn T, Benfenati E, Gini G, Leszczynska D, Leszczynski J. QSAR as a random event: modeling of nanoparticles uptake in PaCa2 cancer cells. Chemosphere. 2013 Jun; 92(1):31-7. PMID: 23566368.
      Citations: 13     Fields:    Translation:HumansCells
    129. Nguyen VS, Orlando TM, Leszczynski J, Nguyen MT. Theoretical study of the decomposition of formamide in the presence of water molecules. J Phys Chem A. 2013 Mar 28; 117(12):2543-55. PMID: 23461351.
      Citations: 5     Fields:    Translation:Cells
    130. Palamarchuk GV, Shishkin OV, Gorb L, Leszczynski J. Nucleic acid bases in anionic 2'-deoxyribonucleotides: a DFT/B3LYP study of structures, relative stability, and proton affinities. J Phys Chem B. 2013 Mar 14; 117(10):2841-9. PMID: 23425497.
      Citations: 1     Fields:    Translation:Cells
    131. Wang J, Gu J, Nguyen MT, Springsteen G, Leszczynski J. From formamide to purine: an energetically viable mechanistic reaction pathway. J Phys Chem B. 2013 Feb 28; 117(8):2314-20. PMID: 23347082.
      Citations: 2     Fields:    Translation:Cells
    132. Toropov AA, Toropova AP, Benfenati E, Gini G, Leszczynska D, Leszczynski J, De Nucci G. QSAR models for inhibitors of physiological impact of Escherichia coli that leads to diarrhea. Biochem Biophys Res Commun. 2013 Mar 08; 432(2):214-25. PMID: 23402755.
      Citations: 1     Fields:    Translation:HumansCells
    133. Cato MA, Majumdar D, Roszak S, Leszczynski J. Exploring Relative Thermodynamic Stabilities of Formic Acid and Formamide Dimers - Role of Low-Frequency Hydrogen-Bond Vibrations. J Chem Theory Comput. 2013 Feb 12; 9(2):1016-26. PMID: 26588744.
      Citations:    Fields:    
    134. Sviatenko LK, Gorb L, Hill FC, Leszczynski J. Theoretical study of ionization and one-electron oxidation potentials of N-heterocyclic compounds. J Comput Chem. 2013 May 15; 34(13):1094-100. PMID: 23335274.
      Citations:    Fields:    Translation:Cells
    135. Lubinski L, Urbaszek P, Gajewicz A, Cronin MT, Enoch SJ, Madden JC, Leszczynska D, Leszczynski J, Puzyn T. Evaluation criteria for the quality of published experimental data on nanomaterials and their usefulness for QSAR modelling. SAR QSAR Environ Res. 2013; 24(12):995-1008. PMID: 24313439.
      Citations: 6     Fields:    Translation:Animals
    136. Andrey A. Toropov, Alla P. Toropova, Emilio Benfenati , Giuseppina Gini , Danuta Leszczynska, Jerzy Leszczynski. Chemosphere. CORAL: QSPR model of water solubility based on local and global SMILES attributes. 2013; 90:877–880.
    137. Dinadayalane TC, Paytakov G, Leszczynski J. Computational study on C-H...p interactions of acetylene with benzene, 1,3,5-trifluorobenzene and coronene. J Mol Model. 2013 Jul; 19(7):2855-64. PMID: 23247410.
      Citations: 1     Fields:    Translation:Cells
    138. Toropova AP, Toropov AA, Martyanov SE, Benfenati E, Gini G, Leszczynska D, Leszczynski J. CORAL: Monte Carlo Method as a Tool for the Prediction of the Bioconcentration Factor of Industrial Pollutants. Mol Inform. 2013 Feb; 32(2):145-54. PMID: 27481276.
      Citations: 3     Fields:    
    139. Shishkin OV, Dopieralski P, Omelchenko IV, Gorb L, Latajka Z, Leszczynski J. Entropy versus aromaticity in the conformational dynamics of aromatic rings. J Mol Model. 2013 Oct; 19(10):4073-7. PMID: 23179769.
      Citations:    Fields:    
    140. Alla P. Toropova, Andrey A. Toropov, Emilio Benfenati, Giuseppina Gini, Danuta Leszczynska, Jerzy Leszczynski. Chemometrics and Intelligent Laboratory Systems. CORAL: Models of toxicity of binary mixtures. 2012; 119:39–43.
    141. Isayev O, Crespo-Hernández CE, Gorb L, Hill FC, Leszczynski J. In silico structure-function analysis of E. cloacae nitroreductase. Proteins. 2012 Dec; 80(12):2728-41. PMID: 22865652.
      Citations: 3     Fields:    Translation:Cells
    142. Scott AM, Gorb L, Mobley EA, Hill FC, Leszczynski J. Predictions of Gibbs free energies for the adsorption of polyaromatic and nitroaromatic environmental contaminants on carbonaceous materials: efficient computational approach. Langmuir. 2012 Sep 18; 28(37):13307-17. PMID: 22909085.
      Citations: 3     Fields:    Translation:Cells
    143. Andrey A. Toropov, Alla P. Toropova, Emilio Benfenati, Giuseppina Gini, Tomasz Puzyn , Danuta Leszczynska, Jerzy Leszczynski. Chemosphere. Novel application of the CORAL software to model cytotoxicity of metal oxide nanoparticles to bacteria Escherichia coli. 2012; 89:1098–1102.
    144. Toropov AA, Toropova AP, Rasulev BF, Benfenati E, Gini G, Leszczynska D, Leszczynski J. CORAL: binary classifications (active/inactive) for Liver-Related Adverse Effects of Drugs. Curr Drug Saf. 2012 Sep; 7(4):257-61. PMID: 23062237.
      Citations: 2     Fields:    Translation:Humans
    145. Toropov AA, Toropova AP, Benfenati E, Gini G, Leszczynska D, Leszczynski J. Calculation of molecular features with apparent impact on both activity of mutagens and activity of anticancer agents. Anticancer Agents Med Chem. 2012 Sep; 12(7):807-17. PMID: 22583412.
      Citations:    Fields:    Translation:Humans
    146. Toropov AA, Toropova AP, Benfenati E, Gini G, Leszczynska D, Leszczynski J. CORAL: QSPR model of water solubility based on local and global SMILES attributes. Chemosphere. 2013 Jan; 90(2):877-80. PMID: 22921649.
      Citations: 1     Fields:    Translation:CellsPHPublic Health
    147. Alla P. Toropova, Andrey A. Toropov, Emilio Benfenati , Giuseppina Gini, Danuta Leszczynska, Jerzy Leszczynski. Chemometrics and Intelligent Laboratory Systems. CORAL: Quantitative models for estimating bioconcentration factor of organic compounds. 2012; 118:70–73.
    148. D. Majumdar, Szczepan Roszak, and Jerzy Leszczynski. The Canadian Journal of Chemical Engineering. Theoretical Studies on the Structure and Electronic Properties of Cubic Gold Nanoclusters. 2012; 90:852–859.
    149. Isioma Enwerem, Jing Wang, Jerzy Leszczynski. Computational and Theoretical Chemistry. In search of active RGD peptides: Theoretical study of hydrogen bonding in five-member ring cyclic-RGD isomers. 2012; 998:141–147.
    150. Cleaves HJ, Michalkova Scott A, Hill FC, Leszczynski J, Sahai N, Hazen R. Mineral-organic interfacial processes: potential roles in the origins of life. Chem Soc Rev. 2012 Aug 21; 41(16):5502-25. PMID: 22743683.
      Citations: 28     Fields:    Translation:Cells
    151. Toropov AA, Toropova AP, Benfenati E, Gini G, Puzyn T, Leszczynska D, Leszczynski J. Novel application of the CORAL software to model cytotoxicity of metal oxide nanoparticles to bacteria Escherichia coli. Chemosphere. 2012 Nov; 89(9):1098-102. PMID: 22704203.
      Citations: 8     Fields:    Translation:Cells
    152. Gu J, Leszczynski J, Schaefer HF. Interactions of electrons with bare and hydrated biomolecules: from nucleic acid bases to DNA segments. Chem Rev. 2012 Nov 14; 112(11):5603-40. PMID: 22694487.
      Citations: 8     Fields:    
    153. Gajewicz A, Rasulev B, Dinadayalane TC, Urbaszek P, Puzyn T, Leszczynska D, Leszczynski J. Advancing risk assessment of engineered nanomaterials: application of computational approaches. Adv Drug Deliv Rev. 2012 Dec; 64(15):1663-93. PMID: 22664229.
      Citations: 17     Fields:    Translation:HumansAnimalsPHPublic Health
    154. Agnieszka Gajewicz , Bakhtiyor Rasulev, Tandabany C. Dinadayalane, Piotr Urbaszek, Tomasz Puzyn, Danuta Leszczynska, Jerzy Leszczynski. Advanced Drug Delivery Reviews. Advancing risk assessment of engineered nanomaterials: Application of computational approaches. 2012; 64:1663–1693.
    155. Campbell PE, Isayev O, Ali SA, Roth WW, Huang MB, Powell MD, Leszczynski J, Bond VC. Validation of a novel secretion modification region (SMR) of HIV-1 Nef using cohort sequence analysis and molecular modeling. J Mol Model. 2012 Oct; 18(10):4603-13. PMID: 22643973.
      Citations: 7     Fields:    Translation:Cells
    156. Toropov AA, Toropova AP, Rasulev BF, Benfenati E, Gini G, Leszczynska D, Leszczynski J. CORAL: QSPR modeling of rate constants of reactions between organic aromatic pollutants and hydroxyl radical. J Comput Chem. 2012 Sep 05; 33(23):1902-6. PMID: 22641453.
      Citations: 2     Fields:    
    157. Wang J, Gu J, Leszczynski J. The electronic spectra and the H-bonding pattern of the sulfur and selenium substituted guanines. J Comput Chem. 2012 Jul 15; 33(19):1587-93. PMID: 22514093.
      Citations: 1     Fields:    Translation:Cells
    158. Hill FC, Sviatenko LK, Gorb L, Okovytyy SI, Blaustein GS, Leszczynski J. DFT M06-2X investigation of alkaline hydrolysis of nitroaromatic compounds. Chemosphere. 2012 Jul; 88(5):635-43. PMID: 22513338.
      Citations: 2     Fields:    Translation:Cells
    159. A. P. Toropova, A. A. Toropov, B. F. Rasulev, E. Benfenati, G. Gini, D. Leszczynska & J. Leszczynski. Struct Chem. QSAR models for ACE-inhibitor activity of tri-peptides based on representation of the molecular structure by graph of atomic orbitals and SMILES. 2012; 23:1873–1878.
    160. Ognichenko LN, Kuz'min VE, Gorb L, Hill FC, Artemenko AG, Polischuk PG, Leszczynski J. QSPR Prediction of Lipophilicity for Organic Compounds Using Random Forest Technique on the Basis of Simplex Representation of Molecular Structure. Mol Inform. 2012 Apr; 31(3-4):273-80. PMID: 27477097.
      Citations:    Fields:    
    161. Wang J, Gu J, Leszczynski J. Could hydrolysis of arsenic substituted DNA be prevented? Protection arises from stacking interactions. Chem Commun (Camb). 2012 Apr 14; 48(30):3626-8. PMID: 22391888.
      Citations: 2     Fields:    Translation:Cells
    162. Andrey A. Toropov, , Alla P. Toropova, Emilio Benfenati, Gillseppina Gini, Danllta Leszczynska and Jerzy Leszczynski. Allti-Cancer Agents in Medicinal Chemistry. Calculation of Molecular Features with Apparent Impact on Both Activity of Mutagens and Activity of Anticancer Agents. 2012; 12:807-817.
    163. Sviatenko L, Gorb L, Hovorun D, Leszczynski J. Interaction of 2'-deoxyadenosine with cis-2-butene-1,4-dial: computational approach to analysis of multistep chemical reactions. J Phys Chem A. 2012 Mar 08; 116(9):2333-42. PMID: 22315946.
      Citations: 3     Fields:    Translation:Cells
    164. Irina V. Omelchenko, Oleg V. Shishkin, Leonid Gorb , Frances C. Hill, Jerzy Leszczynski. Struct Chem. Properties, aromaticity, and substituents effects in poly nitro- and amino-substituted benzenes. 2012; 23:1585–1597. View Publication.
    165. Gu J, Wang J, Xie Y, Leszczynski J, Schaefer HF. Structural and electronic property responses to the arsenic/phosphorus exchange in GC-related DNA of the B-form. J Comput Chem. 2012 Mar 30; 33(8):817-21. PMID: 22298190.
      Citations: 1     Fields:    Translation:Cells
    166. Primera-Pedrozo OM, Arslan Z, Rasulev B, Leszczynski J. Room temperature synthesis of PbSe quantum dots in aqueous solution: stabilization by interactions with ligands. Nanoscale. 2012 Feb 21; 4(4):1312-20. PMID: 22273747.
      Citations: 3     Fields:    
    167. Gu J, Wang J, Leszczynski J. Electron attachment to the cytosine-centered DNA single strands: does base stacking matter? J Phys Chem B. 2012 Feb 02; 116(4):1458-66. PMID: 22225006.
      Citations:    Fields:    Translation:Cells
    168. Scott AM, Petrova T, Odbadrakh K, Nicholson DM, Fuentes-Cabrera M, Lewis JP, Hill FC, Leszczynski J. Molecular simulations of adsorption of RDX and TATP on IRMOF-1(Be). J Mol Model. 2012 Jul; 18(7):3363-78. PMID: 22271094.
      Citations: 3     Fields:    Translation:Cells
    169. Leonid Gorb, Frances C. Hill, Yana Kholod, Eugeniy N. Muratov, Victor E. Kuz'min, and Jerzy Leszczynski. Practical Aspects of Computational Chemistry: An Overview of the Last Two Decades and Current Trends; Eds. J. Leszczynski and M. K. Shukla. Progress in Predictions of Environmentally Inportant Physicochemical Properties of Energetic Materials: Applications of Quantum-Chemical Calculations. 2012; 2:335-360.
    170. Devashis Majumdar, Szczepan Roszak, and Jerzy Leszczynski. Practical Aspects of Computational Chemistry: An Overview of the Last Two Decades and Current Trends. Application of Quantum-Chemicalmical Techniques to Model Environmental Mercury Depletion Reactions. 2012; 2:435-470.
    171. Bakhtiyor Rasulev, Marquita Watkins, Melissa Theodore, Joany Jackman, and Jerzy Leszczynski. Nanoscience & Nanotechnology-Asia. Structures and Stabilities: Quantum-Chemical Study of Aun (n = 2-2016) Nanoclusters by Extended Huckel and DFT Approaches. 2012; 2:2-10.
    172. H. James Cleaves II, Andrea Michalkova Scott, Frances C. Hill, Jerzy Leszczynski, Nita Sahaide, and Robert Hazen. Chem. Soc. Rev. Mineral–organic interfacial processes: potential roles in the origins of Life. 2012; 41:5502–5525.
    173. Jiande Gu, Jing Wang, and Jerzy Leszczynski. Practical Aspects of Computational Chemistry: An Overview of the Last Two Decades and Current Trends. Potential Path of DNA Damage: Electron Attachment-Induced DNA Single-Strand Breaks. 2012; 2:511-536.
    174. Liudmyla N. Ognichenko, Victor E. Kuz'min, Leonid Gorb, Eugene N. Muratov, Anatoly G. Artemenko, Nikolay A. Kovdienko, G. Polishchuk, Frances C. Hill, and Jerzy Leszczynski. Practical Aspects of Computational Chemistry: An Overview of the Last Two Decades and Current Trends; Eds. J. Leszczynski and M. K. Shukla. New Advances in QSPR/QSAR Analysis of Nitrocompounds: Solubility, Lipophilicity, and Toxicity. 2012; 2:279–334.
    175. Tandabany C. Dinadayalane, Danuta Leszczynska, and Jerzy Leszczynski. Towards Efficient Designing of Safe Nanomaterials Innovative Merge of Computational Approaches and Experimental Techniques. Eds. Tomasz Puzyn and Jerzy Leszczynski. Graphene: Properties, Biomedical Applications and Toxicity. 2012; 1–26.
    176. Manoj K. Shukla, Frances Hill, and Jerzy Leszczynski. Towards Efficient Designing of Safe Nanomaterials Innovative Merge of Computational Approaches and Experimental Techniques. Eds. Tomasz Puzyn and Jerzy Leszczynski. Interactions of Carbon Nanostructures and Small Gold Clusters with Nucleic A cid Bases and Watson-Crick Base Pairs and Nanocontacts Involving Mn-C6rrMn (M == Au, Ag, and Pd; n == 2-8) System: Computational Elucidation of Structures and Characteristics. 2012; 108–147.
    177. A. A. Toropov, A. P. Toropova, B. F. Rasulev, E. Benfenati, G. Gini, D. Leszczynska, J. Leszczynski. Current Drug Safety. CORAL: Binary Classifications (Active/Inactive) for Liver-Related Adverse Effects of Drugs. 2012; 7:257-261.
    178. B. Rasulev, A. Gajewicz, T. Puzyn, D. Leszczynska and J. Leszczynski. Towards Efficient Designing of Safe Nanomaterials Innovative Merge of Computational Approaches and Experimental Techniques. Eds. Tomasz Puzyn and Jerzy Leszczynski. Nano-QSAR: Advances and Challenges. 2012; 220–256.
    179. Toropov AA, Toropova AP, Benfenati E, Gini G, Leszczynska D, Leszczynski J. CORAL: classification model for predictions of anti-sarcoma activity. Curr Top Med Chem. 2012; 12(24):2741-4. PMID: 23368100.
      Citations: 2     Fields:    Translation:Humans
    180. Toropov AA, Toropova AP, Benfenati E, Gini G, Leszczynska D, Leszczynski J. SMILES-based QSAR approaches for carcinogenicity and anticancer activity: comparison of correlation weights for identical SMILES attributes. Anticancer Agents Med Chem. 2011 Dec; 11(10):974-82. PMID: 22023046.
      Citations:    Fields:    Translation:HumansAnimals
    181. Rasulev B, Turabekova M, Gorska M, Kulig K, Bielejewska A, Lipkowski J, Leszczynski J. Use of quantitative structure-enantioselective retention relationship for the liquid chromatography chiral separation prediction of the series of pyrrolidin-2-one compounds. Chirality. 2012 Jan; 24(1):72-7. PMID: 22121071.
      Citations: 1     Fields:    
    182. Gu J, Wang J, Leszczynski J. Low energy electron attachment to the adenosine site of DNA. J Phys Chem B. 2011 Dec 15; 115(49):14831-7. PMID: 22034990.
      Citations: 1     Fields:    
    183. Tai TB, Kadlubanski P, Roszak S, Majumdar D, Leszczynski J, Nguyen MT. Electronic structures and thermochemical properties of the small silicon-doped boron clusters B(n)Si (n=1-7) and their anions. Chemphyschem. 2011 Nov 18; 12(16):2948-58. PMID: 21984168.
      Citations:    Fields:    
    184. Szyperska A, Gajewicz A, Mazurkiewicz K, Leszczynski J, Rak J. Theoretical studies on interactions between low energy electrons and protein-DNA fragments: valence anions of AT-amino acids side chain complexes. Phys Chem Chem Phys. 2011 Nov 21; 13(43):19499-507. PMID: 21960161.
      Citations:    Fields:    Translation:Cells
    185. Sokalski WA, Burda JV, Leszczynski J. International conference: Modeling and Design of Molecular Materials--MDMM 2010 (4-8 July 2010, Wroclaw, Poland). J Mol Model. 2011 Sep; 17(9):2131. PMID: 21805126.
      Citations:    Fields:    
    186. Nguyen VS, Swinnen S, Leszczynski J, Nguyen MT. Hydrazine bisalane is a potential compound for chemical hydrogen storage. A theoretical study. Dalton Trans. 2011 Sep 14; 40(34):8540-8. PMID: 21776513.
      Citations:    Fields:    
    187. Ford-Green J, Isayev O, Gorb L, Perkins EJ, Leszczynski J. Evaluation of natural and nitramine binding energies to 3-D models of the S1S2 domains in the N-methyl-D-aspartate receptor. J Mol Model. 2012 Apr; 18(4):1273-84. PMID: 21735122.
      Citations:    Fields:    Translation:HumansCells
    188. Omelchenko IV, Shishkin OV, Gorb L, Leszczynski J, Fias S, Bultinck P. Aromaticity in heterocyclic analogues of benzene: comprehensive analysis of structural aspects, electron delocalization and magnetic characteristics. Phys Chem Chem Phys. 2011 Dec 14; 13(46):20536-48. PMID: 21725559.
      Citations: 3     Fields:    Translation:Cells
    189. Artemenko AG, Muratov EN, Kuz'min VE, Muratov NN, Varlamova EV, Kuz'mina AV, Gorb LG, Golius A, Hill FC, Leszczynski J, Tropsha A. QSAR analysis of the toxicity of nitroaromatics in Tetrahymena pyriformis: structural factors and possible modes of action. SAR QSAR Environ Res. 2011 Jul-Sep; 22(5-6):575-601. PMID: 21714735.
      Citations: 8     Fields:    Translation:Animals
    190. Toropova AP, Toropov AA, Benfenati E, Gini G, Leszczynska D, Leszczynski J. CORAL: quantitative structure-activity relationship models for estimating toxicity of organic compounds in rats. J Comput Chem. 2011 Sep; 32(12):2727-33. PMID: 21656789.
      Citations: 7     Fields:    Translation:Animals
    191. Wang J, Gu J, Leszczynski J. The electronic spectra of the sandwich stacked PFBT: a theoretical study. J Phys Chem A. 2011 Jun 23; 115(24):6376-82. PMID: 21630677.
      Citations:    Fields:    Translation:Cells
    192. Sviatenko L, Isayev O, Gorb L, Hill F, Leszczynski J. Toward robust computational electrochemical predicting the environmental fate of organic pollutants. J Comput Chem. 2011 Jul 30; 32(10):2195-203. PMID: 21541957.
      Citations: 1     Fields:    Translation:Cells
    193. Michalkova A, Tulyani S, Beals J, Leszczynski J. Theoretical study of the surface properties of poly(dimethylsiloxane) and poly(tetrafluoroethylene). J Mol Model. 2012 Jan; 18(1):239-50. PMID: 21523541.
      Citations:    Fields:    Translation:Cells
    194. Zimmermann T, Leszczynski J, Burda JV. Activation of the cisplatin and transplatin complexes in solution with constant pH and concentration of chloride anions; quantum chemical study. J Mol Model. 2011 Sep; 17(9):2385-93. PMID: 21523556.
      Citations: 7     Fields:    Translation:Cells
    195. Saloni J, Kadlubanski P, Roszak S, Majumdar D, Hill G, Leszczynski J. The evolution of bonding and thermodynamic properties of boron-doped small carbon clusters: an ab initio study. Chemphyschem. 2011 May 09; 12(7):1358-66. PMID: 21488139.
      Citations:    Fields:    
    196. Michalkova A, Robinson TL, Leszczynski J. Adsorption of thymine and uracil on 1:1 clay mineral surfaces: comprehensive ab initio study on influence of sodium cation and water. Phys Chem Chem Phys. 2011 May 07; 13(17):7862-81. PMID: 21437301.
      Citations: 4     Fields:    Translation:Cells
    197. Nguyen VS, Swinnen S, Leszczynski J, Nguyen MT. Formation and hydrogen release of hydrazine bisborane: transfer vs. attachment of a borane. Phys Chem Chem Phys. 2011 Apr 14; 13(14):6649-56. PMID: 21384002.
      Citations:    Fields:    Translation:Cells
    198. Michalkova A, Gorb L, Hill F, Leszczynski J. Can the Gibbs free energy of adsorption be predicted efficiently and accurately: an M05-2X DFT study. J Phys Chem A. 2011 Mar 24; 115(11):2423-30. PMID: 21361266.
      Citations: 4     Fields:    
    199. Puzyn T, Rasulev B, Gajewicz A, Hu X, Dasari TP, Michalkova A, Hwang HM, Toropov A, Leszczynska D, Leszczynski J. Using nano-QSAR to predict the cytotoxicity of metal oxide nanoparticles. Nat Nanotechnol. 2011 Mar; 6(3):175-8. PMID: 21317892.
      Citations: 67     Fields:    Translation:Cells
    200. Shim J, Klobukowski M, Barysz M, Leszczynski J. Calibration and applications of the ?MP2 method for calculating core electron binding energies. Phys Chem Chem Phys. 2011 Apr 07; 13(13):5703-11. PMID: 21311785.
      Citations: 1     Fields:    
    201. Furmanchuk A, Isayev O, Gorb L, Shishkin OV, Hovorun DM, Leszczynski J. Novel view on the mechanism of water-assisted proton transfer in the DNA bases: bulk water hydration. Phys Chem Chem Phys. 2011 Mar 14; 13(10):4311-7. PMID: 21253641.
      Citations: 3     Fields:    Translation:Cells
    202. Futera Z, Koval T, Leszczynski J, Gu J, Mitoraj M, Srebro M, Burda JV. Exploring a reaction mechanism for acetato ligand replacement in paddlewheel tetrakisacetatodirhodium (II,II) complex by ammonia: computational density functional theory study. J Phys Chem A. 2011 Feb 10; 115(5):784-94. PMID: 21229993.
      Citations:    Fields:    Translation:Cells
    203. Nguyen VS, Abbott HL, Dawley MM, Orlando TM, Leszczynski J, Nguyen MT. Theoretical study of formamide decomposition pathways. J Phys Chem A. 2011 Feb 10; 115(5):841-51. PMID: 21229996.
      Citations: 6     Fields:    Translation:Cells
    204. Kholod YA, Gryn'ova G, Gorb L, Hill FC, Leszczynski J. Evaluation of the dependence of aqueous solubility of nitro compounds on temperature and salinity: a COSMO-RS simulation. Chemosphere. 2011 Apr; 83(3):287-94. PMID: 21215986.
      Citations: 2     Fields:    
    205. Liao MS, Bonifassi P, Leszczynski J, Ray PC, Huang MJ, Watts JD. Structure, bonding, and linear optical properties of a series of silver and gold nanorod clusters: DFT/TDDFT studies. J Phys Chem A. 2010 Dec 09; 114(48):12701-8. PMID: 21062075.
      Citations: 1     Fields:    Translation:Cells
    206. Burda JV, Sokalski AW, Leszczynski J. International workshop on "Modeling interaction in biomolecules IV", held in Hrubá Skála, 14-19 September 2009. J Mol Model. 2010 Nov; 16(11):1671. PMID: 20848149.
      Citations:    Fields:    
    207. Mikolajczyk MM, Zalesny R, Czyznikowska Z, Toman P, Leszczynski J, Bartkowiak W. Long-range corrected DFT calculations of charge-transfer integrals in model metal-free phthalocyanine complexes. J Mol Model. 2011 Sep; 17(9):2143-9. PMID: 20978917.
      Citations: 1     Fields:    Translation:Cells
    208. Leszczynski J. Bionanoscience: Nano meets bio at the interface. Nat Nanotechnol. 2010 Sep; 5(9):633-4. PMID: 20818408.
      Citations: 5     Fields:    Translation:Cells
    209. Czyznikowska Z, Góra RW, Zalesny R, Lipkowski P, Jarzembska KN, Dominiak PM, Leszczynski J. Structural variability and the nature of intermolecular interactions in Watson-Crick B-DNA base pairs. J Phys Chem B. 2010 Jul 29; 114(29):9629-44. PMID: 20604521.
      Citations: 4     Fields:    Translation:Cells
    210. Uchimiya M, Gorb L, Isayev O, Qasim MM, Leszczynski J. One-electron standard reduction potentials of nitroaromatic and cyclic nitramine explosives. Environ Pollut. 2010 Oct; 158(10):3048-53. PMID: 20656388.
      Citations: 2     Fields:    Translation:Cells
    211. Furmanchuk A, Shishkin OV, Isayev O, Gorb L, Leszczynski J. New insight on structural properties of hydrated nucleic acid bases from ab initio molecular dynamics. Phys Chem Chem Phys. 2010 Sep 07; 12(33):9945-54. PMID: 20532343.
      Citations: 1     Fields:    Translation:Cells
    212. Turabekova MA, Rasulev BF, Dzhakhangirov FN, Leszczynska D, Leszczynski J. Aconitum and Delphinium alkaloids of curare-like activity. QSAR analysis and molecular docking of alkaloids into AChBP. Eur J Med Chem. 2010 Sep; 45(9):3885-94. PMID: 20594622.
      Citations: 1     Fields:    Translation:AnimalsCells
    213. Kovdienko NA, Polishchuk PG, Muratov EN, Artemenko AG, Kuz'min VE, Gorb L, Hill F, Leszczynski J. Application of Random Forest and Multiple Linear Regression Techniques to QSPR Prediction of an Aqueous Solubility for Military Compounds. Mol Inform. 2010 May 17; 29(5):394-406. PMID: 27463195.
      Citations: 2     Fields:    
    214. Rasulev B, Kusic H, Leszczynska D, Leszczynski J, Koprivanac N. QSAR modeling of acute toxicity on mammals caused by aromatic compounds: the case study using oral LD50 for rats. J Environ Monit. 2010 May; 12(5):1037-44. PMID: 21491673.
      Citations:    Fields:    Translation:Animals
    215. Gu J, Wang J, Leszczynski J. Electron attachment-induced DNA single-strand breaks at the pyrimidine sites. Nucleic Acids Res. 2010 Sep; 38(16):5280-90. PMID: 20430827.
      Citations: 2     Fields:    
    216. Xiong R, Keffer DJ, Fuentes-Cabrera M, Nicholson DM, Michalkova A, Petrova T, Leszczynski J, Odbadrakh K, Doss BL, Lewis JP. Effect of charge distribution on RDX adsorption in IRMOF-10. Langmuir. 2010 Apr 20; 26(8):5942-50. PMID: 20205416.
      Citations: 1     Fields:    
    217. Furmanchuk A, Isayev O, Shishkin OV, Gorb L, Leszczynski J. Hydration of nucleic acid bases: a Car-Parrinello molecular dynamics approach. Phys Chem Chem Phys. 2010 Apr 14; 12(14):3363-75. PMID: 20352671.
      Citations:    Fields:    Translation:Cells
    218. Majumdar D, Roszak S, Leszczynski J. Density functional theory based studies on the nature of Raman and resonance Raman scattering of nerve agent bound to gold and oxide-supported gold clusters: a plausible way of detection. J Phys Chem A. 2010 Apr 01; 114(12):4340-53. PMID: 20201537.
      Citations:    Fields:    
    219. Toropova AP, Toropov AA, Benfenati E, Gini G, Leszczynska D, Leszczynski J. CORAL: QSPR models for solubility of [C60] and [C70] fullerene derivatives. Mol Divers. 2011 Feb; 15(1):249-56. PMID: 20349134.
      Citations: 1     Fields:    
    220. Bamgbelu A, Wang J, Leszczynski J. TDDFT study of the optical properties of Cy5 and its derivatives. J Phys Chem A. 2010 Mar 18; 114(10):3551-5. PMID: 20155959.
      Citations: 1     Fields:    
    221. Muratov EN, Kuz'min VE, Artemenko AG, Kovdienko NA, Gorb L, Hill F, Leszczynski J. New QSPR equations for prediction of aqueous solubility for military compounds. Chemosphere. 2010 May; 79(8):887-90. PMID: 20233619.
      Citations:    Fields:    Translation:CellsPHPublic Health
    222. Szyperska A, Rak J, Leszczynski J, Li X, Ko YJ, Wang H, Bowen KH. Low-energy-barrier proton transfer induced by electron attachment to the guanine...cytosine base pair. Chemphyschem. 2010 Mar 15; 11(4):880-8. PMID: 20127929.
      Citations: 1     Fields:    Translation:Cells
    223. Petrova T, Tarabara I, Palchikov V, Kasyan L, Kosenkov D, Okovytyy S, Gorb L, Shishkina S, Shishkin O, Leszczynski J. Ethanolysis of N-substituted norbornane epoxyimides: discovery of diverse pathways depending on substituent's character. Org Biomol Chem. 2010 May 07; 8(9):2142-57. PMID: 20401391.
      Citations:    Fields:    Translation:Cells
    224. Sponer JE, Vázquez-Mayagoitia A, Sumpter BG, Leszczynski J, Sponer J, Otyepka M, Banás P, Fuentes-Cabrera M. Theoretical studies on the intermolecular interactions of potentially primordial base-pair analogues. Chemistry. 2010 Mar 08; 16(10):3057-65. PMID: 20119984.
      Citations: 2     Fields:    Translation:Cells
    225. Basilevsky MV, Grigoriev FV, Nikitina EA, Leszczynski J. Implicit electrostatic solvent model with continuous dielectric permittivity function. J Phys Chem B. 2010 Feb 25; 114(7):2457-66. PMID: 20166682.
      Citations:    Fields:    
    226. Quan Z, Purser C, Baker RC, Dwyer T, Bhagat R, Sheng Y, Leszczynski JR. Determination of derivatized urea in exhaled breath condensate by LC-MS. J Chromatogr Sci. 2010 Feb; 48(2):140-4. PMID: 20109293.
      Citations: 1     Fields:    Translation:Humans
    227. Toropov AA, Toropova AP, Benfenati E, Leszczynska D, Leszczynski J. SMILES-based optimal descriptors: QSAR analysis of fullerene-based HIV-1 PR inhibitors by means of balance of correlations. J Comput Chem. 2010 Jan 30; 31(2):381-92. PMID: 19479738.
      Citations: 4     Fields:    Translation:HumansCells
    228. Gu J, Wang J, Leszczynski J. Comprehensive analysis of DNA strand breaks at the guanosine site induced by low-energy electron attachment. Chemphyschem. 2010 Jan 18; 11(1):175-81. PMID: 19937667.
      Citations: 2     Fields:    
    229. Zubatyuk RI, Gorb L, Shishkin OV, Qasim M, Leszczynski J. Exploration of density functional methods for one-electron reduction potential of nitrobenzenes. J Comput Chem. 2010 Jan 15; 31(1):144-50. PMID: 19422001.
      Citations: 1     Fields:    
    230. Toropov AA, Toropova AP, Benfenati E, Leszczynska D, Leszczynski J. InChI-based optimal descriptors: QSAR analysis of fullerene[C60]-based HIV-1 PR inhibitors by correlation balance. Eur J Med Chem. 2010 Apr; 45(4):1387-94. PMID: 20116899.
      Citations: 4     Fields:    
    231. Hossain MA, Saeed MA, Gryn'ova G, Powell DR, Leszczynski J. Unusual complexes of trapped methanol with azacryptands. CrystEngComm. 2010 Jan 01; 2010(12):4042-4044. PMID: 21423787.
      Citations:    
    232. Kholod YA, Muratov EN, Gorb LG, Hill FC, Artemenko AG, Kuz'min VE, Qasim M, Leszczynski J. Application of quantum chemical approximations to environmental problems: prediction of water solubility for nitro compounds. Environ Sci Technol. 2009 Dec 15; 43(24):9208-15. PMID: 20000511.
      Citations: 1     Fields:    
    233. Sheng Y, Bean HD, Mamajanov I, Hud NV, Leszczynski J. Comprehensive investigation of the energetics of pyrimidine nucleoside formation in a model prebiotic reaction. J Am Chem Soc. 2009 Nov 11; 131(44):16088-95. PMID: 19839590.
      Citations: 6     Fields:    Translation:Cells
    234. Cook SM, Aker WG, Rasulev BF, Hwang HM, Leszczynski J, Jenkins JJ, Shockley V. Choosing safe dispersing media for C60 fullerenes by using cytotoxicity tests on the bacterium Escherichia coli. J Hazard Mater. 2010 Apr 15; 176(1-3):367-73. PMID: 19962827.
      Citations: 1     Fields:    Translation:Cells
    235. Puzyn T, Leszczynska D, Leszczynski J. Toward the development of "nano-QSARs": advances and challenges. Small. 2009 Nov; 5(22):2494-509. PMID: 19787675.
      Citations: 32     Fields:    Translation:HumansAnimals
    236. Okovytyy SI, Sviatenko LK, Gaponov AO, Tarabara IN, Kasyan LI, Leszczynski J. Comprehensive DFT and MP2 level investigations of reaction of 2,3-dihydro-1,5-benzodiazepine-2-thiones with hydrazine. J Phys Chem A. 2009 Oct 22; 113(42):11376-81. PMID: 19780601.
      Citations: 1     Fields:    
    237. Wang J, Gu J, Leszczynski J. Effect of stacking interactions on the spectra of the monomer of PFBT: a theoretical study. J Phys Chem A. 2009 Sep 24; 113(38):10224-30. PMID: 19711936.
      Citations:    Fields:    
    238. Kobylecka M, Leszczynski J, Rak J. Stability of the valence anion of cytosine is governed by nucleobases sequence in the double stranded DNA pi-stack: A computational study. J Chem Phys. 2009 Aug 28; 131(8):085103. PMID: 19725636.
      Citations:    Fields:    Translation:Cells
    239. Kosenkov D, Kholod YA, Gorb L, Shishkin OV, Kuramshina GM, Dovbeshko GI, Leszczynski J. Effect of a pH change on the conformational stability of the modified nucleotide queuosine monophosphate. J Phys Chem A. 2009 Aug 20; 113(33):9386-95. PMID: 19630370.
      Citations:    Fields:    Translation:Cells
    240. Puzyn T, Mostrag A, Falandysz J, Kholod Y, Leszczynski J. Predicting water solubility of congeners: chloronaphthalenes--a case study. J Hazard Mater. 2009 Oct 30; 170(2-3):1014-22. PMID: 19524360.
      Citations: 5     Fields:    
    241. Kosenkov D, Kholod Y, Gorb L, Shishkin O, Hovorun DM, Mons M, Leszczynski J. Ab initio kinetic simulation of gas-phase experiments: tautomerization of cytosine and guanine. J Phys Chem B. 2009 Apr 30; 113(17):6140-50. PMID: 19351126.
      Citations: 6     Fields:    Translation:Cells
    242. Barysz M, Mentel L, Leszczynski J. Recovering four-component solutions by the inverse transformation of the infinite-order two-component wave functions. J Chem Phys. 2009 Apr 28; 130(16):164114. PMID: 19405568.
      Citations:    Fields:    
    243. Palamarchuk GV, Shishkin OV, Gorb L, Leszczynski J. Dependence of deformability of geometries and characteristics of intramolecular hydrogen bonds in canonical 2'-deoxyribonucleotides on DNA conformations. J Biomol Struct Dyn. 2009 Apr; 26(5):653-62. PMID: 19236114.
      Citations: 1     Fields:    Translation:Cells
    244. Zubatyuk RI, Shishkin OV, Gorb L, Leszczynski J. Homonuclear versus heteronuclear resonance-assisted hydrogen bonds: tautomerism, aromaticity, and intramolecular hydrogen bonding in heterocyclic systems with different exocyclic proton donor/acceptor. J Phys Chem A. 2009 Mar 26; 113(12):2943-52. PMID: 19296712.
      Citations:    Fields:    Translation:Cells
    245. Dinadayalane TC, Leszczynski J. In the pursuit of small "red shift" of C-H stretching vibrational frequency of C-H...pi interactions for benzene dimer: How to amend MP2 calculations to reproduce the experimental results. J Chem Phys. 2009 Feb 28; 130(8):081101. PMID: 19256586.
      Citations: 3     Fields:    
    246. Szyperska A, Rak J, Leszczynski J, Li X, Ko YJ, Wang H, Bowen KH. Valence anions of 9-methylguanine-1-methylcytosine complexes. Computational and photoelectron spectroscopy studies. J Am Chem Soc. 2009 Feb 25; 131(7):2663-9. PMID: 19170629.
      Citations: 4     Fields:    Translation:Cells
    247. Grabowski SJ, Krygowski TM, Leszczynski J. An analysis of substituent effects in ethane derivatives: the quantum theory of atoms in molecules approach. J Phys Chem A. 2009 Feb 12; 113(6):1105-10. PMID: 19127995.
      Citations: 2     Fields:    
    248. Kusic H, Rasulev B, Leszczynska D, Leszczynski J, Koprivanac N. Prediction of rate constants for radical degradation of aromatic pollutants in water matrix: a QSAR study. Chemosphere. 2009 May; 75(8):1128-34. PMID: 19201442.
      Citations: 8     Fields:    
    249. Okovytyy SI, Sviatenko LK, Gaponov AO, Tarabara IN, Kasyan LI, Leszczynski J. Theoretical study of mechanism of 2,3-dihydro-1,5-benzodiazepin-2-ones hydrazinolysis. J Phys Chem A. 2009 Feb 26; 113(8):1475-80. PMID: 19191522.
      Citations:    Fields:    Translation:Cells
    250. Qasim M, Gorb L, Magers D, Honea P, Leszczynski J, Moore B, Taylor L, Middleton M. Structure and reactivity of TNT and related species: application of spectroscopic approaches and quantum-chemical approximations toward understanding transformation mechanisms. J Hazard Mater. 2009 Aug 15; 167(1-3):154-63. PMID: 19200649.
      Citations: 1     Fields:    Translation:Cells
    251. Karamanis P, Pouchan C, Leszczynski J. Electric dipole (hyper)polarizabilities of selected X2Y2 and X3Y3 (X = Al, Ga, In and Y = P, As): III-V semiconductor clusters. An ab initio comparative study. J Phys Chem A. 2008 Dec 25; 112(51):13662-71. PMID: 19093824.
      Citations:    Fields:    
    252. Rao JS, Dinadayalane TC, Leszczynski J, Sastry GN. Comprehensive study on the solvation of mono- and divalent metal cations: Li+, Na+, K+, Be2+, Mg2+ and Ca2+. J Phys Chem A. 2008 Dec 18; 112(50):12944-53. PMID: 18834092.
      Citations: 9     Fields:    Translation:Cells
    253. Simeon T, Balasubramanian K, Leszczynski J. New insights into the chemical and electronic properties of C69M [M = In-, Tl-, Sb+, Bi+] species. J Phys Chem A. 2008 Nov 27; 112(47):12179-86. PMID: 18973318.
      Citations:    Fields:    
    254. Kobylecka M, Leszczynski J, Rak J. Valence anion of thymine in the DNA pi-stack. J Am Chem Soc. 2008 Nov 19; 130(46):15683-7. PMID: 18954049.
      Citations:    Fields:    Translation:Cells
    255. Brudnik K, Wójcik-Pastuszka D, Jodkowski JT, Leszczynski J. Theoretical study of the kinetics and mechanism of the decomposition of trifluoromethanol, trichloromethanol, and tribromomethanol in the gas phase. J Mol Model. 2008 Dec; 14(12):1159-72. PMID: 18855022.
      Citations: 3     Fields:    Translation:Cells
    256. Pluta T, Avramopoulos A, Papadopoulos MG, Leszczynski J. On the origin of the large electron correlation contribution to the hyperpolarizabilities of some diacetylene rare gas compounds. J Chem Phys. 2008 Oct 14; 129(14):144308. PMID: 19045148.
      Citations:    Fields:    
    257. Karamanis P, Xenides D, Leszczynski J. Polarizability evolution on natural and artificial low dimensional binary semiconductor systems: A case study of stoichiometric aluminum phosphide semiconductor clusters. J Chem Phys. 2008 Sep 07; 129(9):094708. PMID: 19044887.
      Citations:    Fields:    
    258. Yu M, Urban MW, Sheng Y, Leszczynski J. Molecular recognition at methyl methacrylate/n-butyl acrylate (MMA/nBA) monomer unit boundaries of phospholipids at p-MMA/nBA copolymer surfaces. Langmuir. 2008 Sep 16; 24(18):10382-9. PMID: 18693704.
      Citations:    Fields:    Translation:Cells
    259. Isayev O, Gorb L, Qasim M, Leszczynski J. Ab initio molecular dynamics study on the initial chemical events in nitramines: thermal decomposition of CL-20. J Phys Chem B. 2008 Sep 04; 112(35):11005-13. PMID: 18686996.
      Citations: 4     Fields:    
    260. Dinadayalane TC, Afanasiev D, Leszczynski J. Structures and energetics of the cation-pi interactions of Li+, Na+, and K+ with cup-shaped molecules: effect of ring addition to benzene and cavity selectivity. J Phys Chem A. 2008 Aug 28; 112(34):7916-24. PMID: 18672865.
      Citations: 4     Fields:    Translation:Cells
    261. Burda JV, Sokalski AW, Leszczynski J. International workshop on "Modeling Interaction in Biomolecules III", held in Prague September 8th-13th, 2007. J Mol Model. 2008 Aug; 14(8):649. PMID: 18563456.
      Citations:    Fields:    
    262. Poltev VI, Gonzalez E, Deriabina A, Martinez A, Furmanchuk A, Gorb L, Leszczynski J. Electron correlated ab initio study of amino group flexibility for improvement of molecular mechanics simulations on nucleic acid conformations and interactions. J Biol Phys. 2007 Dec; 33(5-6):499-514. PMID: 19669535.
      Citations: 1     Fields:    
    263. Dyguda-Kazimierowicz E, Sokalski WA, Leszczynski J. Gas-phase mechanisms of degradation of hazardous organophosphorus compounds: do they follow a common pattern of alkaline hydrolysis reaction as in phosphotriesterase? J Phys Chem B. 2008 Aug 14; 112(32):9982-91. PMID: 18630959.
      Citations: 2     Fields:    Translation:Cells
    264. Shishkina SV, Shishkin OV, Desenko SM, Leszczynski J. Conjugation and hyperconjugation in conformational analysis of cyclohexene derivatives containing an exocyclic double bond. J Phys Chem A. 2008 Jul 31; 112(30):7080-9. PMID: 18613653.
      Citations:    Fields:    
    265. Michalkova A, Kosenkov D, Gorb L, Leszczynski J. Thermodynamics and kinetics of intramolecular water assisted proton transfer in Na+ -1-methylcytosine water complexes. J Phys Chem B. 2008 Jul 24; 112(29):8624-33. PMID: 18590323.
      Citations: 2     Fields:    Translation:Cells
    266. Kuz'min VE, Muratov EN, Artemenko AG, Gorb L, Qasim M, Leszczynski J. The effect of nitroaromatics' composition on their toxicity in vivo: novel, efficient non-additive 1D QSAR analysis. Chemosphere. 2008 Jul; 72(9):1373-80. PMID: 18558419.
      Citations: 5     Fields:    
    267. Petrova T, Okovytyy S, Gorb L, Leszczynski J. Computational study of the aminolysis of anhydrides: effect of the catalysis to the reaction of succinic anhydride with methylamine in gas phase and nonpolar solution. J Phys Chem A. 2008 Jun 12; 112(23):5224-35. PMID: 18491887.
      Citations: 1     Fields:    
    268. Toropov AA, Rasulev BF, Leszczynski J. QSAR modeling of acute toxicity by balance of correlations. Bioorg Med Chem. 2008 Jun 01; 16(11):5999-6008. PMID: 18482841.
      Citations: 5     Fields:    Translation:Animals
    269. Karamanis P, Leszczynski J. Correlations between bonding, size, and second hyperpolarizability (gamma) of small semiconductor clusters: ab initio study on Al(n)P(n) clusters with n=2, 3, 4, 6, and 9. J Chem Phys. 2008 Apr 21; 128(15):154323. PMID: 18433225.
      Citations:    Fields:    
    270. Wielgus P, Roszak S, Majumdar D, Saloni J, Leszczynski J. Theoretical studies on the bonding and thermodynamic properties of Ge n Si m (m+n=5) clusters: the precursors of germanium/silicon nanomaterials. J Chem Phys. 2008 Apr 14; 128(14):144305. PMID: 18412443.
      Citations:    Fields:    
    271. Close DM, Crespo-Hernández CE, Gorb L, Leszczynski J. Theoretical elucidation of conflicting experimental data on vertical ionization potentials of microhydrated thymine. J Phys Chem A. 2008 May 15; 112(19):4405-9. PMID: 18402430.
      Citations: 2     Fields:    Translation:Cells
    272. Kuz'min VE, Muratov EN, Artemenko AG, Gorb L, Qasim M, Leszczynski J. The effects of characteristics of substituents on toxicity of the nitroaromatics: HiT QSAR study. J Comput Aided Mol Des. 2008 Oct; 22(10):747-59. PMID: 18385948.
      Citations: 5     Fields:    Translation:AnimalsCells
    273. Shukla MK, Leszczynski J. Hydration-dependent structural deformation of guanine in the electronic singlet excited state. J Phys Chem B. 2008 Apr 24; 112(16):5139-52. PMID: 18380499.
      Citations:    Fields:    Translation:Cells
    274. Wang J, Gu J, Leszczynski J. Theoretical modeling study for the phosphonylation mechanisms of the catalytic triad of acetylcholinesterase by sarin. J Phys Chem B. 2008 Mar 20; 112(11):3485-94. PMID: 18303880.
      Citations: 2     Fields:    Translation:Cells
    275. Ray PC, Bonifassi P, Leszczynski J. Influence of the central metal ion on nonlinear optical and two-photon absorption properties of push-pull transition metal porphyrins. J Phys Chem A. 2008 Apr 03; 112(13):2870-9. PMID: 18302349.
      Citations:    Fields:    
    276. Shukla MK, Dubey M, Leszczynski J. Theoretical investigation of electronic structures and properties of C60-gold nanocontacts. ACS Nano. 2008 Feb; 2(2):227-34. PMID: 19206622.
      Citations: 1     Fields:    Translation:Cells
    277. Kobylecka M, Gu J, Rak J, Leszczynski J. Barrier-free proton transfer in the valence anion of 2'-deoxyadenosine-5'-monophosphate. II. A computational study. J Chem Phys. 2008 Jan 28; 128(4):044315. PMID: 18247957.
      Citations:    Fields:    Translation:Cells
    278. Sponer JE, Sumpter BG, Leszczynski J, Sponer J, Fuentes-Cabrera M. Theoretical study on the factors controlling the stability of the borate complexes of ribose, arabinose, lyxose, and xylose. Chemistry. 2008; 14(32):9990-8. PMID: 18810746.
      Citations: 5     Fields:    Translation:Cells
    279. Kholod Y, Kosenkov D, Okovytyy S, Gorb L, Qasim M, Leszczynski J. CL-20 photodecomposition: ab initio foundations for identification of products. Spectrochim Acta A Mol Biomol Spectrosc. 2008 Nov 01; 71(1):230-7. PMID: 18262832.
      Citations:    Fields:    Translation:Cells
    280. Pavelka M, Shukla MK, Leszczynski J, Burda JV. Theoretical study of hydrated copper(II) interactions with guanine: a computational density functional theory study. J Phys Chem A. 2008 Jan 17; 112(2):256-67. PMID: 18085753.
      Citations: 2     Fields:    Translation:Cells
    281. Kosenkov D, Gorb L, Shishkin OV, Sponer J, Leszczynski J. Tautomeric equilibrium, stability, and hydrogen bonding in 2'-deoxyguanosine monophosphate complexed with Mg2+. J Phys Chem B. 2008 Jan 10; 112(1):150-7. PMID: 18069814.
      Citations: 3     Fields:    Translation:Cells
    282. Doskocz M, Roszak S, Majumdar D, Doskocz J, Gancarz R, Leszczynski J. Theoretical studies on the mechanism of C-P bond cleavage of a model alpha-aminophosphonate in acidic condition. J Phys Chem A. 2008 Mar 13; 112(10):2077-81. PMID: 18001015.
      Citations: 1     Fields:    Translation:Cells
    283. Turabekova MA, Rasulev BF, Levkovich MG, Abdullaev ND, Leszczynski J. Aconitum and Delphinium sp. alkaloids as antagonist modulators of voltage-gated Na+ channels. AM1/DFT electronic structure investigations and QSAR studies. Comput Biol Chem. 2008 Apr; 32(2):88-101. PMID: 18201930.
      Citations: 2     Fields:    Translation:AnimalsCells
    284. Rasulev BF, Saidkhodzhaev AI, Nazrullaev SS, Akhmedkhodzhaeva KS, Khushbaktova ZA, Leszczynski J. Molecular modelling and QSAR analysis of the estrogenic activity of terpenoids isolated from Ferula plants. SAR QSAR Environ Res. 2007 Oct-Dec; 18(7-8):663-73. PMID: 18038366.
      Citations: 3     Fields:    Translation:AnimalsCells
    285. Wielgus P, Majumdar D, Roszak S, Leszczynski J. Structure and properties of the low-lying electronic states of CeC(2) and CeC(2)(+). J Chem Phys. 2007 Sep 28; 127(12):124307. PMID: 17902903.
      Citations:    Fields:    
    286. Langner KM, Sokalski WA, Leszczynski J. Intriguing relations of interaction energy components in stacked nucleic acids. J Chem Phys. 2007 Sep 21; 127(11):111102. PMID: 17887817.
      Citations: 4     Fields:    Translation:Cells
    287. Saloni J, Roszak S, Miller M, Leszczynski J. Thermodynamic studies of bromine-iodine competition in the formation of NaSnXYZ (X, Y, Z, = Br or I) complexes. J Phys Chem A. 2007 Sep 20; 111(37):9139-44. PMID: 17722887.
      Citations:    Fields:    
    288. Shukla MK, Leszczynski J. Electronic spectra, excited state structures and interactions of nucleic acid bases and base assemblies: a review. J Biomol Struct Dyn. 2007 Aug; 25(1):93-118. PMID: 17676942.
      Citations: 2     Fields:    Translation:Cells
    289. Gu J, Wang J, Leszczynski J. Iso-guanine quintet complexes coordinated by mono valent cations (Na+, K+, Rb+, and Cs+). J Comput Chem. 2007 Aug; 28(11):1790-5. PMID: 17394242.
      Citations: 2     Fields:    
    290. Isayev O, Gorb L, Leszczynski J. Theoretical calculations: can Gibbs free energy for intermolecular complexes be predicted efficiently and accurately? J Comput Chem. 2007 Jul 15; 28(9):1598-1609. PMID: 17340602.
      Citations: 2     Fields:    
    291. Bean HD, Sheng Y, Collins JP, Anet FA, Leszczynski J, Hud NV. Formation of a beta-pyrimidine nucleoside by a free pyrimidine base and ribose in a plausible prebiotic reaction. J Am Chem Soc. 2007 Aug 08; 129(31):9556-7. PMID: 17629276.
      Citations: 14     Fields:    Translation:Cells
    292. Sponer JE, Réblova K, Mokdad A, Sychrovský V, Leszczynski J, Sponer J. Leading RNA tertiary interactions: structures, energies, and water insertion of A-minor and P-interactions. A quantum chemical view. J Phys Chem B. 2007 Aug 02; 111(30):9153-64. PMID: 17602515.
      Citations: 11     Fields:    
    293. Wang S, Sheng Y, Feng M, Leszczynski J, Wang L, Tachikawa H, Yu H. Light-induced cytotoxicity of 16 polycyclic aromatic hydrocarbons on the US EPA priority pollutant list in human skin HaCaT keratinocytes: relationship between phototoxicity and excited state properties. Environ Toxicol. 2007 Jun; 22(3):318-27. PMID: 17497637.
      Citations: 7     Fields:    Translation:HumansCells
    294. Qasim M, Kholod Y, Gorb L, Magers D, Honea P, Leszczynski J. Application of quantum-chemical approximations to environmental problems: Prediction of physical and chemical properties of TNT and related species. Chemosphere. 2007 Oct; 69(7):1144-50. PMID: 17512030.
      Citations:    Fields:    Translation:CellsPHPublic Health
    295. Gerega A, Lapinski L, Nowak MJ, Furmanchuk A, Leszczynski J. Systematic effect of benzo-annelation on oxo-hydroxy tautomerism of heterocyclic compounds. Experimental matrix-isolation and theoretical study. J Phys Chem A. 2007 Jun 14; 111(23):4934-43. PMID: 17511432.
      Citations: 1     Fields:    Translation:Cells
    296. Crespo-Hernandez CE, Close DM, Gorb L, Leszczynski J. Determination of redox potentials for the Watson-Crick base pairs, DNA nucleosides, and relevant nucleoside analogues. J Phys Chem B. 2007 May 17; 111(19):5386-95. PMID: 17447808.
      Citations: 22     Fields:    Translation:Cells
    297. Barysz M, Leszczynski J. Relativistic two-component infinite order method for atomic core ionization potentials. J Chem Phys. 2007 Apr 21; 126(15):154106. PMID: 17461613.
      Citations:    Fields:    
    298. Isayev O, Gorb L, Zilberberg I, Leszczynski J. Electronic structure and bonding of {Fe(PhNO2)}6 complexes: a density functional theory study. J Phys Chem A. 2007 May 10; 111(18):3571-6. PMID: 17441694.
      Citations:    Fields:    
    299. Dyguda-Kazimierowicz E, Sokalski WA, Leszczynski J. Non-empirical study of the phosphorylation reaction catalyzed by 4-methyl-5-beta-hydroxyethylthiazole kinase: relevance of the theory of intermolecular interactions. J Mol Model. 2007 Jul; 13(6-7):839-49. PMID: 17384969.
      Citations:    Fields:    Translation:Cells
    300. Isayev O, Furmanchuk A, Shishkin OV, Gorb L, Leszczynski J. Are isolated nucleic acid bases really planar? A Car-Parrinello molecular dynamics study. J Phys Chem B. 2007 Apr 05; 111(13):3476-80. PMID: 17388492.
      Citations: 2     Fields:    Translation:Cells
    301. Shishkina SV, Shishkin OV, Desenko SM, Leszczynski J. Heterocyclic analogues of cyclohexene: theoretical studies of the molecular structures and ring-inversion processes. J Phys Chem A. 2007 Mar 29; 111(12):2368-75. PMID: 17388328.
      Citations:    Fields:    
    302. Bolshakov VI, Rossikhin VV, Voronkov EO, Okovytyy SI, Leszczynski J. The performance of the new 6-31G(##) basis set: molecular structures and vibrational frequencies of transition metal carbonyls. J Comput Chem. 2007 Mar; 28(4):778-82. PMID: 17226828.
      Citations:    Fields:    
    303. Wang J, Gu J, Leszczynski J, Feliks M, Sokalski WA. Oxime-induced reactivation of sarin-inhibited AChE: a theoretical mechanisms study. J Phys Chem B. 2007 Mar 08; 111(9):2404-8. PMID: 17298091.
      Citations: 2     Fields:    Translation:Cells
    304. Toropov AA, Leszczynska D, Leszczynski J. Predicting water solubility and octanol water partition coefficient for carbon nanotubes based on the chiral vector. Comput Biol Chem. 2007 Apr; 31(2):127-8. PMID: 17363328.
      Citations: 6     Fields:    
    305. Zubatyuk RI, Volovenko YM, Shishkin OV, Gorb L, Leszczynski J. Aromaticity-controlled tautomerism and resonance-assisted hydrogen bonding in heterocyclic enaminone-iminoenol systems. J Org Chem. 2007 Feb 02; 72(3):725-35. PMID: 17253787.
      Citations: 2     Fields:    Translation:Cells
    306. Parthasarathi R, Subramanian V, Sathyamurthy N, Leszczynski J. Solvation of H3O+ by phenol: hydrogen bonding vs pi complexation. J Phys Chem A. 2007 Jan 11; 111(1):2-5. PMID: 17201380.
      Citations:    Fields:    
    307. Gu J, Wang J, Rak J, Leszczynski J. Findings on the electron-attachment-induced abasic site in a DNA double helix. Angew Chem Int Ed Engl. 2007; 46(19):3479-81. PMID: 17394266.
      Citations: 2     Fields:    Translation:Cells
    308. Doskocz J, Doskocz M, Roszak S, Soloducho J, Leszczynski J. Theoretical studies of symmetric five-membered heterocycle derivatives of carbazole and fluorene: precursors of conducting polymers. J Phys Chem A. 2006 Dec 28; 110(51):13989-94. PMID: 17181360.
      Citations: 1     Fields:    Translation:Cells
    309. Allen RN, Lipkowski P, Shukla MK, Leszczynski J. Vibrational analysis of complexes of urate with IA group metal cations (Li+, Na+ and K+). Spectrochim Acta A Mol Biomol Spectrosc. 2007 Nov; 68(3):639-45. PMID: 17336139.
      Citations:    Fields:    
    310. Szymczak JJ, Urban J, Roszak S, Leszczynski J. The nature of variations of ammonia proton affinity in an argon environment. J Phys Chem A. 2006 Dec 07; 110(48):13099-105. PMID: 17134171.
      Citations:    Fields:    
    311. Saloni J, Roszak S, Miller M, Leszczynski J. Theoretical thermodynamics and the nature of interactions of the quasi-binary NaCl-SnCl(2) system. J Phys Chem A. 2006 Nov 16; 110(45):12535-9. PMID: 17091961.
      Citations:    Fields:    
    312. Michalkova A, Martinez J, Zhikol OA, Gorb L, Shishkin OV, Leszczynska D, Leszczynski J. Theoretical study of adsorption of sarin and soman on tetrahedral edge clay mineral fragments. J Phys Chem B. 2006 Oct 26; 110(42):21175-83. PMID: 17048942.
      Citations:    Fields:    
    313. Sponer JE, Leszczynski J, Sponer J. Mechanism of action of anticancer titanocene derivatives: an insight from quantum chemical calculations. J Phys Chem B. 2006 Oct 05; 110(39):19632-6. PMID: 17004831.
      Citations: 1     Fields:    Translation:HumansCells
    314. Wang J, Gu J, Leszczynski J. A model study of interactions between TcAChE peripheral site segment Tyr70Val71 and loop 1 of Fasciculin 2. J Biomol Struct Dyn. 2006 Oct; 24(2):139-48. PMID: 16928137.
      Citations: 1     Fields:    Translation:AnimalsCells
    315. Mons M, Piuzzi F, Dimicoli I, Gorb L, Leszczynski J. Near-UV resonant two-photon ionization spectroscopy of gas phase guanine: evidence for the observation of three rare tautomers. J Phys Chem A. 2006 Sep 28; 110(38):10921-4. PMID: 16986824.
      Citations: 1     Fields:    Translation:Cells
    316. Lipkowski P, Grabowski SJ, Leszczynski J. Properties of the halogen-hydride interaction: an ab initio and "atoms in molecules" analysis. J Phys Chem A. 2006 Aug 31; 110(34):10296-302. PMID: 16928121.
      Citations: 6     Fields:    
    317. Forde GK, Forde AE, Hill G, Ford A, Nazario A, Leszczynski J. Comprehensive study of the effects of methylation on tautomeric equilibria of nucleic acid bases. J Phys Chem B. 2006 Aug 10; 110(31):15564-71. PMID: 16884280.
      Citations: 2     Fields:    Translation:Cells
    318. Dolgonos G, Lukin O, Elstner M, Peslherbe GH, Leszczynski J. Toward a reversible isolation of a C20 fullerene inside a tetraureacalix[4]arene dimer. A theoretical study. J Phys Chem A. 2006 Aug 03; 110(30):9405-10. PMID: 16869690.
      Citations: 1     Fields:    
    319. Gu J, Wang J, Leszczynski J. Electron attachment-induced DNA single strand breaks: C3'-O3' sigma-bond breaking of pyrimidine nucleotides predominates. J Am Chem Soc. 2006 Jul 26; 128(29):9322-3. PMID: 16848454.
      Citations: 3     Fields:    Translation:Cells
    320. Ray PC, Bonifassi P, Leszczynski J. Effect of conjugation path length on quadratic nonlinear optical properties of monomer and aggregates of zwitterionic merocyanine dyes. J Phys Chem A. 2006 Jul 20; 110(28):8963-9. PMID: 16836460.
      Citations:    Fields:    
    321. Gu J, Wang J, Leszczynski J. Molecular basis of the recognition process: hydrogen-bonding patterns in the guanine primary recognition site of ribonuclease T1. J Phys Chem B. 2006 Jul 13; 110(27):13590-6. PMID: 16821886.
      Citations: 1     Fields:    Translation:Cells
    322. Majumdar D, Roszak S, Leszczynski J. Probing the acetylcholinesterase inhibition of sarin: a comparative interaction study of the inhibitor and acetylcholine with a model enzyme cavity. J Phys Chem B. 2006 Jul 13; 110(27):13597-607. PMID: 16821887.
      Citations: 1     Fields:    Translation:Animals
    323. Close DM, Crespo-Hernandez CE, Gorb L, Leszczynski J. Influence of microhydration on the ionization energy thresholds of thymine: comparisons of theoretical calculations with experimental values. J Phys Chem A. 2006 Jun 15; 110(23):7485-90. PMID: 16759139.
      Citations: 2     Fields:    Translation:Cells
    324. Saloni J, Roszak S, Hilpert K, Popovic A, Miller M, Leszczynski J. Mass spectrometric and quantum chemical studies of the thermodynamics and bonding of neutral and ionized LnCl, LnCl2, and LnCl3 species (Ln = Ce, Lu). Inorg Chem. 2006 May 29; 45(11):4508-17. PMID: 16711701.
      Citations:    Fields:    
    325. Ziólkowski M, Grabowski SJ, Leszczynski J. Cooperativity in hydrogen-bonded interactions: ab initio and "atoms in molecules" analyses. J Phys Chem A. 2006 May 25; 110(20):6514-21. PMID: 16706409.
      Citations: 9     Fields:    Translation:Cells
    326. Isayev O, Rasulev B, Gorb L, Leszczynski J. Structure-toxicity relationships of nitroaromatic compounds. Mol Divers. 2006 May; 10(2):233-45. PMID: 16710810.
      Citations: 5     Fields:    Translation:Animals
    327. Langner KM, Kedzierski P, Sokalski WA, Leszczynski J. Physical nature of ethidium and proflavine interactions with nucleic acid bases in the intercalation plane. J Phys Chem B. 2006 May 18; 110(19):9720-7. PMID: 16686524.
      Citations: 6     Fields:    Translation:Cells
    328. Allen RN, Shukla MK, Burda JV, Leszczynski J. Theoretical study of interaction of urate with li(+), na(+), k(+), be(2+), mg(2+), and ca(2+) metal cations. J Phys Chem A. 2006 May 11; 110(18):6139-44. PMID: 16671685.
      Citations:    Fields:    
    329. Grabowski SJ, Sokalski WA, Leszczynski J. The possible covalent nature of N-H...O hydrogen bonds in formamide dimer and related systems: an ab initio study. J Phys Chem A. 2006 Apr 13; 110(14):4772-9. PMID: 16599445.
      Citations: 9     Fields:    
    330. Wang J, Gu J, Leszczynski J. Phosphonylation mechanisms of sarin and acetylcholinesterase: a model DFT study. J Phys Chem B. 2006 Apr 13; 110(14):7567-73. PMID: 16599539.
      Citations: 6     Fields:    Translation:Cells
    331. Grabowski SJ, Sokalski WA, Dyguda E, Leszczynski J. Quantitative classification of covalent and noncovalent H-bonds. J Phys Chem B. 2006 Apr 06; 110(13):6444-6. PMID: 16570938.
      Citations: 12     Fields:    Translation:Cells
    332. Bao X, Wang J, Gu J, Leszczynski J. DNA strand breaks induced by near-zero-electronvolt electron attachment to pyrimidine nucleotides. Proc Natl Acad Sci U S A. 2006 Apr 11; 103(15):5658-63. PMID: 16585526.
      Citations: 7     Fields:    Translation:Cells
    333. Grabowski SJ, Dubis AT, Palusiak M, Leszczynski J. Heteronuclear intermolecular resonance-assisted hydrogen bonds. The structure of pyrrole-2-carboxamide (PyCa). J Phys Chem B. 2006 Mar 30; 110(12):5875-82. PMID: 16553393.
      Citations:    Fields:    
    334. Shishkin OV, Palamarchuk GV, Gorb L, Leszczynski J. Intramolecular hydrogen bonds in canonical 2'-deoxyribonucleotides: an atoms in molecules study. J Phys Chem B. 2006 Mar 09; 110(9):4413-22. PMID: 16509743.
      Citations: 1     Fields:    Translation:Cells
    335. Wielgus P, Gora RW, Szefczyk B, Roszak S, Leszczynski J. On the influence of microsolvation by argon atoms on the electron affinity properties of water dimer. J Chem Phys. 2006 Mar 07; 124(9):94304. PMID: 16526854.
      Citations:    Fields:    Translation:Cells
    336. Forde GK, Kedzierski P, Sokalski WA, Forde AE, Hill GA, Leszczynski J. Physical nature of interactions within the active site of cytosine-5-methyltransferase. J Phys Chem A. 2006 Feb 16; 110(6):2308-13. PMID: 16466269.
      Citations: 1     Fields:    Translation:Cells
    337. Wielgus P, Roszak S, Majumdar D, Leszczynski J. Thermodynamic properties of germanium/carbon microclusters. J Chem Phys. 2005 Dec 15; 123(23):234309. PMID: 16392922.
      Citations:    Fields:    
    338. Podolyan Y, Gorb L, Leszczynski J. Rare tautomer hypothesis supported by theoretical studies: ab initio investigations of prototropic tautomerism in the N-methyl-p base. J Phys Chem A. 2005 Nov 17; 109(45):10445-50. PMID: 16833342.
      Citations: 2     Fields:    Translation:Cells
    339. Dinadayalane TC, Gayatri G, Sastry GN, Leszczynski J. Competitive Diels-Alder reactions: cyclopentadiene and phospholes with butadiene. J Phys Chem A. 2005 Oct 20; 109(41):9310-23. PMID: 16833273.
      Citations: 1     Fields:    
    340. Close DM, Crespo-Hernández CE, Gorb L, Leszczynski J. The influence of microhydration on the ionization energy thresholds of uracil and thymine. J Phys Chem A. 2005 Oct 20; 109(41):9279-83. PMID: 16833269.
      Citations: 3     Fields:    
    341. Sponer JE, Leszczynski J, Sychrovský V, Sponer J. Sugar edge/sugar edge base pairs in RNA: stabilities and structures from quantum chemical calculations. J Phys Chem B. 2005 Oct 06; 109(39):18680-9. PMID: 16853403.
      Citations: 14     Fields:    Translation:Cells
    342. Qasim M, Fredrickson H, Honea P, Furey J, Leszczynski J, Okovytyy S, Szecsody J, Kholod Y. Prediction of CL-20 chemical degradation pathways, theoretical and experimental evidence for dependence on competing modes of reaction. SAR QSAR Environ Res. 2005 Oct; 16(5):495-515. PMID: 16272046.
      Citations:    Fields:    Translation:Cells
    343. Shukla MK, Leszczynski J. Effect of hydration on the lowest singlet PiPi* excited-state geometry of guanine: a theoretical study. J Phys Chem B. 2005 Sep 15; 109(36):17333-9. PMID: 16853213.
      Citations:    Fields:    Translation:Cells
    344. Shukla MK, Leszczynski J. Excited state proton transfer in guanine in the gas phase and in water solution: a theoretical study. J Phys Chem A. 2005 Sep 01; 109(34):7775-80. PMID: 16834154.
      Citations: 3     Fields:    
    345. Echt O, Fiegele T, Rümmele M, Probst M, Matt-Leubner S, Urban J, Mach P, Leszczynski J, Scheier P, Märk TD. Ionization energies of argon clusters: a combined experimental and theoretical study. J Chem Phys. 2005 Aug 22; 123(8):084313. PMID: 16164297.
      Citations:    Fields:    
    346. Ray PC, Leszczynski J. Two-photon absorption and first nonlinear optical properties of ionic octupolar molecules: structure-function relationships and solvent effects. J Phys Chem A. 2005 Aug 04; 109(30):6689-96. PMID: 16834021.
      Citations: 1     Fields:    
    347. Gora RW, Grabowski SJ, Leszczynski J. Dimers of formic acid, acetic acid, formamide and pyrrole-2-carboxylic acid: an ab initio study. J Phys Chem A. 2005 Jul 28; 109(29):6397-405. PMID: 16833984.
      Citations: 7     Fields:    
    348. Wang J, Gu J, Leszczynski J. Hydrogen-bonding interactions in the binding of loop 1 of fasciculin 2 to Torpedo californica acetylcholinesterase: a density functional theory study. J Phys Chem B. 2005 Jul 21; 109(28):13761-9. PMID: 16852724.
      Citations: 1     Fields:    Translation:AnimalsCells
    349. Gorb L, Kaczmarek A, Gorb A, Sadlej AJ, Leszczynski J. Thermodynamics and kinetics of intramolecular proton transfer in Guanine. Post Hartree-Fock study. J Phys Chem B. 2005 Jul 21; 109(28):13770-6. PMID: 16852725.
      Citations: 4     Fields:    Translation:Cells
    350. Burda JV, Zeizinger M, Leszczynski J. Hydration process as an activation of trans- and cisplatin complexes in anticancer treatment. DFT and ab initio computational study of thermodynamic and kinetic parameters. J Comput Chem. 2005 Jul 15; 26(9):907-14. PMID: 15841473.
      Citations: 10     Fields:    Translation:Cells
    351. Niewodniczanski W, Bartkowiak W, Leszczynski J. Reinvestigation of molecular structure and barrier to internal rotation of pyridinium N-phenolate betaine dye. J Mol Model. 2005 Sep; 11(4-5):392-7. PMID: 16007432.
      Citations: 1     Fields:    Translation:Cells
    352. Sponer JE, Spackova N, Leszczynski J, Sponer J. Principles of RNA base pairing: structures and energies of the trans Watson-Crick/sugar edge base pairs. J Phys Chem B. 2005 Jun 09; 109(22):11399-410. PMID: 16852393.
      Citations: 20     Fields:    Translation:Cells
    353. Burda JV, Shukla MK, Leszczynski J. Theoretical model of the aqua-copper [Cu(H2O)5]+ cation interactions with guanine. J Mol Model. 2005 Sep; 11(4-5):362-9. PMID: 15928918.
      Citations:    Fields:    Translation:Cells
    354. Grabowski SJ, Sokalski WA, Leszczynski J. How short can the H...H intermolecular contact be? New findings that reveal the covalent nature of extremely strong interactions. J Phys Chem A. 2005 May 19; 109(19):4331-41. PMID: 16833763.
      Citations: 10     Fields:    Translation:Cells
    355. Lewanowicz A, Olszowski A, Dziekonski P, Leszczynski J. Spectroscopic characteristics of the micro-environmentally induced H-bond transformation in anil-type species: experimental and theoretical study. J Mol Model. 2005 Sep; 11(4-5):398-406. PMID: 15871034.
      Citations:    Fields:    Translation:Cells
    356. Zhikol OA, Shishkin OV, Lyssenko KA, Leszczynski J. Electron density distribution in stacked benzene dimers: a new approach towards the estimation of stacking interaction energies. J Chem Phys. 2005 Apr 08; 122(14):144104. PMID: 15847513.
      Citations: 5     Fields:    Translation:Cells
    357. Okovytyy S, Kholod Y, Qasim M, Fredrickson H, Leszczynski J. The mechanism of unimolecular decomposition of 2,4,6,8,10,12-hexanitro-2,4,6,8,10,12-hexaazaisowurtzitane. A computational DFT study. J Phys Chem A. 2005 Mar 31; 109(12):2964-70. PMID: 16833616.
      Citations: 1     Fields:    
    358. Sponer JE, Spacková N, Kulhanek P, Leszczynski J, Sponer J. Non-Watson-Crick base pairing in RNA. quantum chemical analysis of the cis Watson-Crick/sugar edge base pair family. J Phys Chem A. 2005 Mar 17; 109(10):2292-301. PMID: 16838999.
      Citations: 17     Fields:    Translation:Cells
    359. Hilpert K, Roszak S, Saloni J, Miller M, Lipkowski P, Leszczynski J. The dimerization of SnCl2(g): mass spectrometric and theoretical studies. J Phys Chem A. 2005 Feb 24; 109(7):1286-94. PMID: 16833442.
      Citations:    Fields:    
    360. Dyguda E, Grembecka J, Sokalski WA, Leszczynski J. Origins of the activity of PAL and LAP enzyme inhibitors: toward ab initio binding affinity prediction. J Am Chem Soc. 2005 Feb 16; 127(6):1658-9. PMID: 15700998.
      Citations: 6     Fields:    Translation:AnimalsCells
    361. Gora RW, Sokalski WA, Leszczynski J, Pett VB. The nature of interactions in the ionic crystal of 3-pentenenitrile, 2-nitro-5-oxo, ion(-1), sodium. J Phys Chem B. 2005 Feb 10; 109(5):2027-33. PMID: 16851188.
      Citations: 4     Fields:    
    362. Seda J, Burda JV, Leszczynski J. Study of electronic spectra of free-base porphin and Mg-porphin: comprehensive comparison of variety of ab initio, DFT, and semiempirical methods. J Comput Chem. 2005 Feb; 26(3):294-303. PMID: 15622549.
      Citations:    Fields:    
    363. Gorb L, Shishkin O, Leszczynski J. Charges of phosphate groups. A role in stabilization of 2'-deoxyribonucleotides. A DFT investigation. J Biomol Struct Dyn. 2005 Feb; 22(4):441-54. PMID: 15588107.
      Citations: 1     Fields:    Translation:Cells
    364. Wang J, Roszak S, Gu J, Leszczynski J. Comprehensive global energy minimum modeling of the sarin-serine adduct. J Phys Chem B. 2005 Jan 20; 109(2):1006-14. PMID: 16866473.
      Citations: 2     Fields:    Translation:Cells
    365. Gu J, Wang J, Leszczynski J. H-bonding patterns in the platinated guanine-cytosine base pair and guanine-cytosine-guanine-cytosine base tetrad: an electron density deformation analysis and AIM study. J Am Chem Soc. 2004 Oct 06; 126(39):12651-60. PMID: 15453799.
      Citations: 2     Fields:    Translation:Cells
    366. Rode MF, Roszak S, Szymczak JJ, Sadlej J, Leszczynski J. The effect of electron detachment on the structure and properties of the chlorine-acetonitrile anionic complex. J Chem Phys. 2004 Oct 01; 121(13):6277-81. PMID: 15446921.
      Citations:    Fields:    
    367. Shishkin OV, Gorb L, Zhikol OA, Leszczynski J. Conformational analysis of canonical 2-deoxyribonucleotides. 2. Purine nucleotides. J Biomol Struct Dyn. 2004 Oct; 22(2):227-44. PMID: 15317483.
      Citations: 2     Fields:    Translation:Cells
    368. Gorb L, Podolyan Y, Dziekonski P, Sokalski WA, Leszczynski J. Double-proton transfer in adenine-thymine and guanine-cytosine base pairs. A post-Hartree-Fock ab initio study. J Am Chem Soc. 2004 Aug 18; 126(32):10119-29. PMID: 15303888.
      Citations: 9     Fields:    Translation:Cells
    369. Kaczmarek A, Sadlej AJ, Leszczynski J. Monomer basis-set truncation effects in calculations of interaction energies: A model study. J Chem Phys. 2004 May 01; 120(17):7837-48. PMID: 15267699.
      Citations:    Fields:    
    370. Shukla MK, Leszczynski J. TDDFT investigation on nucleic acid bases: comparison with experiments and standard approach. J Comput Chem. 2004 Apr 15; 25(5):768-78. PMID: 14978720.
      Citations: 4     Fields:    
    371. Sheng Y, Roszak S, Leszczynski J. Microsolvation of N2H): the nature of interactions in N2H+-(H2)n (n = 1-14) complexes. J Chem Phys. 2004 Mar 01; 120(9):4324-32. PMID: 15268602.
      Citations:    Fields:    
    372. Gora RW, Bartkowiak W, Roszak S, Leszczynski J. Intermolecular interactions in solution: elucidating the influence of the solvent. J Chem Phys. 2004 Feb 08; 120(6):2802-13. PMID: 15268426.
      Citations: 3     Fields:    
    373. Shishkin OV, Gorb L, Zhikol OA, Leszczynski J. Conformational analysis of canonical 2-deoxyribonucleotides. 1. Pyrimidine nucleotides. J Biomol Struct Dyn. 2004 Feb; 21(4):537-54. PMID: 14692798.
      Citations: 3     Fields:    Translation:Cells
    374. Burda JV, Zeizinger M, Leszczynski J. Activation barriers and rate constants for hydration of platinum and palladium square-planar complexes: an ab initio study. J Chem Phys. 2004 Jan 15; 120(3):1253-62. PMID: 15268251.
      Citations: 6     Fields:    Translation:Cells
    375. Babincová M, Leszczynska D, Sourivong P, Babinec P, Leszczynski J. Principles of magnetodynamic chemotherapy. Med Hypotheses. 2004; 62(3):375-7. PMID: 14975506.
      Citations: 1     Fields:    
    376. Srinivas GN, Anoop A, Jemmis ED, Hamilton TP, Lammertsma K, Leszczynski J, Schaefer HF. Nonplanarity at tri-coordinated aluminum and gallium: cyclic structures for X3Hn(m) (X = B, Al, Ga). J Am Chem Soc. 2003 Dec 31; 125(52):16397-407. PMID: 14692782.
      Citations:    Fields:    
    377. Burda JV, Leszczynski J. How strong can the bend be on a DNA helix from cisplatin? DFT and MP2 quantum chemical calculations of cisplatin-bridged DNA purine bases. Inorg Chem. 2003 Nov 03; 42(22):7162-72. PMID: 14577785.
      Citations: 10     Fields:    Translation:Cells
    378. Kozhin M, Yanov I, Leszczynski J. Network visualization system for computational chemistry. J Comput Chem. 2003 Oct; 24(13):1678-88. PMID: 12926010.
      Citations:    Fields:    
    379. Flood A, Hubbard C, Forde G, Hill G, Gorb L, Leszczynski J. Theoretical Ab initio study of the effects of methylation on the nature of hydrogen bonding in A:T base pair. J Biomol Struct Dyn. 2003 Oct; 21(2):297-302. PMID: 12956613.
      Citations:    Fields:    Translation:HumansCells
    380. Lukin O, Müller WM, Müller U, Kaufmann A, Schmidt C, Leszczynski J, Vögtle F. Covalent chemistry and conformational dynamics of topologically chiral amide-based molecular knots. Chemistry. 2003 Aug 04; 9(15):3507-17. PMID: 12898678.
      Citations:    Fields:    Translation:Cells
    381. Sponer J, Mokdad A, Sponer JE, Spacková N, Leszczynski J, Leontis NB. Unique tertiary and neighbor interactions determine conservation patterns of Cis Watson-Crick A/G base-pairs. J Mol Biol. 2003 Jul 25; 330(5):967-78. PMID: 12860120.
      Citations: 21     Fields:    Translation:Cells
    382. Anikin NA, Bugaenko VL, Frash MV, Gorb L, Leszczynski J. Localized basis orbitals: minimization of 2-electron integrals array and orthonormality of basis set. J Comput Chem. 2003 Jul 15; 24(9):1132-41. PMID: 12759912.
      Citations:    Fields:    
    383. Tchounwou PB, Newsome C, Glass K, Centeno JA, Leszczynski J, Bryant J, Okoh J, Ishaque A, Brower M. Environmental toxicology and health effects associated with dinitrotoluene exposure. Rev Environ Health. 2003 Jul-Sep; 18(3):203-29. PMID: 14672515.
      Citations: 2     Fields:    Translation:HumansAnimalsPHPublic Health
    384. Forde G, Gorb L, Shiskin O, Flood A, Hubbard C, Hill G, Leszczynski J. Molecular structure and properties of protonated and methylated derivatives of cytosine. J Biomol Struct Dyn. 2003 Jun; 20(6):819-28. PMID: 12744711.
      Citations: 2     Fields:    Translation:Cells
    385. Forde G, Flood A, Salter L, Hill G, Gorb L, Leszczynski J. Theoretical ab initio study of the effects of methylation on structure and stability of G:C Watson-Crick base pair. J Biomol Struct Dyn. 2003 Jun; 20(6):811-7. PMID: 12744710.
      Citations:    Fields:    Translation:Cells
    386. Lapinski L, Nowak MJ, Kwiatkowski JS, Leszczynski J. Photochemical syn-anti isomerization reactions in N2-hydroxyisocytosines--an experimental matrix isolation and theoretical study. Photochem Photobiol. 2003 Mar; 77(3):243-52. PMID: 12685650.
      Citations:    Fields:    
    387. Dong S, Fu PP, Shirsat RN, Hwang HM, Leszczynski J, Yu H. UVA light-induced DNA cleavage by isomeric methylbenz[a]anthracenes. Chem Res Toxicol. 2002 Mar; 15(3):400-7. PMID: 11896688.
      Citations: 9     Fields:    Translation:Cells
    388. Sponer JE, Leszczynski J, Glahé F, Lippert B, Sponer J. Protonation of platinated adenine nucleobases. Gas phase vs condensed phase picture. Inorg Chem. 2001 Jul 02; 40(14):3269-78. PMID: 11421670.
      Citations: 2     Fields:    Translation:Cells
    389. Huang MJ, Leszczynski J. An ab initio theoretical study of the stereoisomers of tetrahydrocannabinols. J Comput Aided Mol Des. 2001 Apr; 15(4):323-33. PMID: 11349815.
      Citations: 1     Fields:    
    390. Stepanenko T, Lapinski L, Nowak MJ, Kwiatkowski JS, Leszczynski J. Tautomerism and infrared spectra of 2-thiopurine: an experimental matrix isolation and theoretical ab initio and density functional theory study. Spectrochim Acta A Mol Biomol Spectrosc. 2001 Feb; 57(2):375-83. PMID: 11206573.
      Citations:    Fields:    Translation:Cells
    391. Sponer J, Leszczynski J, Hobza P. Electronic properties, hydrogen bonding, stacking, and cation binding of DNA and RNA bases. Biopolymers. 2001-2002; 61(1):3-31. PMID: 11891626.
      Citations: 59     Fields:    Translation:Cells
    392. Gorb L, Podolyan Y, Leszczynski J, Siebrand W, Fernández-Ramos A, Smedarchina Z. A quantum-dynamics study of the prototropic tautomerism of guanine and its contribution to spontaneous point mutations in Escherichia coli. Biopolymers. 2001-2002; 61(1):77-83. PMID: 11891630.
      Citations: 2     Fields:    Translation:Cells
    393. Yanov I, Leszczynski J. The molecular structure and electronic spectrum of the C@C60 endohedral complex: an ab initio study. J Mol Graph Model. 2001; 19(2):232-5. PMID: 11391874.
      Citations:    Fields:    Translation:Cells
    394. Leszczynski J. Computational studies on nucleic acid building blocks. Biopolymers. 2001-2002; 61(1):1-2. PMID: 11891625.
      Citations:    Fields:    Translation:Cells
    395. Kwiatkowski JS, Leszczynski J, Venkatraman R. Molecular structure and vibrational raman and infrared spectra of bromochlorofluoromethane and its silicon and germanium analogs: quantum-mechanical DFT and MP2 calculations. Spectrochim Acta A Mol Biomol Spectrosc. 2000 Dec; 56(14):2659-68. PMID: 11145332.
      Citations:    Fields:    Translation:Cells
    396. Sponer J, Sponer JE, Leszczynski J. Cation-pi and amino-acceptor interactions between hydrated metal cations and DNA bases. A quantum-chemical view. J Biomol Struct Dyn. 2000 Jun; 17(6):1087-96. PMID: 10949174.
      Citations: 1     Fields:    
    397. Burda JV, Sponer J, Leszczynski J. The interactions of square platinum(II) complexes with guanine and adenine: a quantum-chemical ab initio study of metalated tautomeric forms. J Biol Inorg Chem. 2000 Apr; 5(2):178-88. PMID: 10819463.
      Citations: 3     Fields:    Translation:Cells
    398. Sponer J, Berger I, Spacková N, Leszczynski J, Hobza P. Aromatic Base Stacking in DNA: From ab initio Calculations to Molecular Dynamics Simulations. J Biomol Struct Dyn. 2000; 17 Suppl 1:1-24. PMID: 22607400.
      Citations: 3     Fields:    Translation:Cells
    399. Sponer J, Sabat M, Burda JV, Leszczynski J, Hobza P, Lippert B. Metal ions in non-complementary DNA base pairs: an ab initio study of Cu(I), Ag(I), and Au(I) complexes with the cytosine-adenine base pair. J Biol Inorg Chem. 1999 Oct; 4(5):537-45. PMID: 10550682.
      Citations: 4     Fields:    Translation:Cells
    400. Sponer J, Sabat M, Burda JV, Doody AM, Leszczynski J, Hobza P. Stabilization of the purine.purine.pyrimidine DNA base triplets by divalent metal cations. J Biomol Struct Dyn. 1998 Aug; 16(1):139-43. PMID: 9745903.
      Citations: 5     Fields:    Translation:Cells
    401. Venkateswarlu D, Leszczynski J. Tautomeric equilibria in 8-oxopurines: implications for mutagenicity. J Comput Aided Mol Des. 1998 Jul; 12(4):373-82. PMID: 9777495.
      Citations: 6     Fields:    Translation:Cells
    402. Lapinski L, Nowak MJ, Kolos R, Kwiatkowski JS, Leszczynski J. Spectroscopic identification of 2,4-pyrimidinedithiol; an experimental matrix isolation and ab initio Hartree-Fock and density functional theory study. Spectrochim Acta A Mol Biomol Spectrosc. 1998 May; 54A(5):685-93. PMID: 9679317.
      Citations:    Fields:    
    403. Sponer J, Gabb HA, Leszczynski J, Hobza P. Base-base and deoxyribose-base stacking interactions in B-DNA and Z-DNA: a quantum-chemical study. Biophys J. 1997 Jul; 73(1):76-87. PMID: 9199773.
      Citations: 38     Fields:    Translation:Cells
    404. Sponer J, Burda JV, Mejzlík P, Leszczynski J, Hobza P. Hydrogen-bonded trimers of DNA bases and their interaction with metal cations: ab initio quantum-chemical and empirical potential study. J Biomol Struct Dyn. 1997 Apr; 14(5):613-28. PMID: 9130083.
      Citations: 6     Fields:    Translation:Cells
    405. Sponer J, Leszczynski J, Hobza P. Hydrogen bonding and stacking of DNA bases: a review of quantum-chemical ab initio studies. J Biomol Struct Dyn. 1996 Aug; 14(1):117-35. PMID: 8877568.
      Citations: 18     Fields:    Translation:Cells
    406. Sponer J, Florián J, Hobza P, Leszczynski J. Nonplanar DNA base pairs. J Biomol Struct Dyn. 1996 Apr; 13(5):827-33. PMID: 8723777.
      Citations: 11     Fields:    Translation:Cells
    407. Sponer J, Leszczynski J, Vetterl V, Hobza P. Base stacking and hydrogen bonding in protonated cytosine dimer: the role of molecular ion-dipole and induction interactions. J Biomol Struct Dyn. 1996 Feb; 13(4):695-706. PMID: 8906890.
      Citations: 9     Fields:    Translation:Cells
    408. Florián J, Leszczynski J. Theoretical investigation of the molecular structure of the pi kappa DNA base pair. J Biomol Struct Dyn. 1995 Apr; 12(5):1055-62. PMID: 7626240.
      Citations: 2     Fields:    Translation:Cells
    409. Szczepaniak K, Person WB, Leszczynski J, Kwiatkowski JS. Tautomerism of thioguanine. Experimental matrix isolation and theoretical quantum-mechanical studies. Postepy Biochem. 1995; 41(5 Suppl):300-8. PMID: 8797227.
      Citations:    Fields:    Translation:Cells
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