Jerzy Leszczynski to Models, Chemical
This is a "connection" page, showing publications Jerzy Leszczynski has written about Models, Chemical.
Connection Strength
10.889
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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.
Score: 0.547
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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.
Score: 0.474
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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.
Score: 0.465
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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.
Score: 0.452
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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.
Score: 0.442
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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.
Score: 0.356
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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.
Score: 0.336
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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.
Score: 0.335
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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.
Score: 0.331
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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.
Score: 0.328
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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.
Score: 0.325
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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.
Score: 0.316
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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.
Score: 0.303
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Close DM, Crespo-Hern?ndez 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.
Score: 0.294
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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.
Score: 0.290
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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.
Score: 0.286
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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.
Score: 0.273
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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.
Score: 0.265
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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.
Score: 0.259
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Isayev O, Rasulev B, Gorb L, Leszczynski J. Structure-toxicity relationships of nitroaromatic compounds. Mol Divers. 2006 May; 10(2):233-45.
Score: 0.258
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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.
Score: 0.258
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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.
Score: 0.256
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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.
Score: 0.254
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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.
Score: 0.249
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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.
Score: 0.241
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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.
Score: 0.235
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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.
Score: 0.136
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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.
Score: 0.127
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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.
Score: 0.114
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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.
Score: 0.104
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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.
Score: 0.103
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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.
Score: 0.103
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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.
Score: 0.098
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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.
Score: 0.089
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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.
Score: 0.089
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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.
Score: 0.086
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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.
Score: 0.084
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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.
Score: 0.079
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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.
Score: 0.078
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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.
Score: 0.074
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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.
Score: 0.073
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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.
Score: 0.071
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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.
Score: 0.069
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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.
Score: 0.069
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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.
Score: 0.069
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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.
Score: 0.068
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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.
Score: 0.064
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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.
Score: 0.063
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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.
Score: 0.061
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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.
Score: 0.060
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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.
Score: 0.060
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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.
Score: 0.055
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Gorb L, Podolyan Y, Leszczynski J, Siebrand W, Fern?ndez-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.
Score: 0.044
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Venkateswarlu D, Leszczynski J. Tautomeric equilibria in 8-oxopurines: implications for mutagenicity. J Comput Aided Mol Des. 1998 Jul; 12(4):373-82.
Score: 0.037
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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.
Score: 0.033
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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.
Score: 0.029
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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.
Score: 0.023
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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.
Score: 0.023
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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.
Score: 0.021
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Sponer JE, V?zquez-Mayagoitia A, Sumpter BG, Leszczynski J, Sponer J, Otyepka M, Ban?s P, Fuentes-Cabrera M. Theoretical studies on the intermolecular interactions of potentially primordial base-pair analogues. Chemistry. 2010 Mar 08; 16(10):3057-65.
Score: 0.021
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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.
Score: 0.019
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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.
Score: 0.017
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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.
Score: 0.017
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Sponer J, Mokdad A, Sponer JE, Spackov? 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.
Score: 0.013
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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.
Score: 0.009
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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.
Score: 0.007