Jerzy Leszczynski to Molecular Structure
This is a "connection" page, showing publications Jerzy Leszczynski has written about Molecular Structure.
Connection Strength
3.597
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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.
Score: 0.125
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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.
Score: 0.120
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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: 0.115
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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.
Score: 0.114
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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.
Score: 0.109
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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.
Score: 0.108
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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: 0.107
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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.
Score: 0.107
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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.
Score: 0.107
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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.
Score: 0.100
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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.
Score: 0.097
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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.
Score: 0.094
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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.
Score: 0.089
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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.
Score: 0.082
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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: 0.082
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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: 0.082
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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: 0.077
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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.
Score: 0.076
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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.
Score: 0.071
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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.
Score: 0.070
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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: 0.069
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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.
Score: 0.069
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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.
Score: 0.069
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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.
Score: 0.068
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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: 0.067
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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: 0.067
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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: 0.067
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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.
Score: 0.066
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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.
Score: 0.065
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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.
Score: 0.064
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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.
Score: 0.063
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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: 0.063
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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: 0.062
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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: 0.061
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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.
Score: 0.059
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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: 0.059
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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: 0.058
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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.
Score: 0.057
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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: 0.053
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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.
Score: 0.051
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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.
Score: 0.051
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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.
Score: 0.036
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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.
Score: 0.034
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Flori?n 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.
Score: 0.029
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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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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.
Score: 0.023
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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.
Score: 0.022
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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: 0.022
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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.
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: 0.020
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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.
Score: 0.019
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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.
Score: 0.018
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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.
Score: 0.017
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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.
Score: 0.017
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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.
Score: 0.017
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Sponer JE, Spackov? 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.
Score: 0.014
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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.
Score: 0.010
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Sponer J, Burda JV, Mejzl?k 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.
Score: 0.008