Jerzy Leszczynski to Computer Simulation
This is a "connection" page, showing publications Jerzy Leszczynski has written about Computer Simulation.
Connection Strength
8.648
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Kar S, Leszczynski J. Open access in silico tools to predict the ADMET profiling of drug candidates. Expert Opin Drug Discov. 2020 12; 15(12):1473-1487.
Score: 0.646
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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: 0.512
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Kar S, Leszczynski J. Recent Advances of Computational Modeling for Predicting Drug Metabolism: A Perspective. Curr Drug Metab. 2017; 18(12):1106-1122.
Score: 0.504
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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.
Score: 0.493
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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: 0.444
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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: 0.360
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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: 0.305
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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: 0.296
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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: 0.283
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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.
Score: 0.281
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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.
Score: 0.245
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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: 0.243
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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: 0.233
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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: 0.220
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Toropova AP, Toropov AA, Roncaglioni A, Benfenati E, Leszczynska D, Leszczynski J. The validation of predictive potential via the system of self-consistent models: the simulation of blood-brain barrier permeation of organic compounds. J Mol Model. 2023 Jun 29; 29(7):218.
Score: 0.198
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Kar S, Roy K, Leszczynski J. In Silico Tools and Software to Predict ADMET of New Drug Candidates. Methods Mol Biol. 2022; 2425:85-115.
Score: 0.178
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Kar S, Pathakoti K, Tchounwou PB, Leszczynska D, Leszczynski J. Evaluating the cytotoxicity of a large pool of metal oxide nanoparticles to Escherichia coli: Mechanistic understanding through In?Vitro and In Silico studies. Chemosphere. 2021 Feb; 264(Pt 1):128428.
Score: 0.163
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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 Oct 10; 738:139858.
Score: 0.160
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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.
Score: 0.143
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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.
Score: 0.135
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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.
Score: 0.135
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Ba?ares MA, Haase A, Tran L, Lobaskin V, Oberd?rster 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.
Score: 0.132
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Kar S, Sep?lveda 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.
Score: 0.130
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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: 0.127
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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.
Score: 0.127
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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.
Score: 0.112
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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: 0.106
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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: 0.103
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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.
Score: 0.102
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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.
Score: 0.102
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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.
Score: 0.095
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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.
Score: 0.089
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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.
Score: 0.085
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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.
Score: 0.084
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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.
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: 0.079
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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: 0.074
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Brudnik K, W?jcik-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.
Score: 0.071
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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.
Score: 0.070
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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: 0.068
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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: 0.068
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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: 0.065
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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: 0.063
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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.
Score: 0.060
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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: 0.060
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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: 0.055
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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.
Score: 0.042
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Hoover G, Kar S, Guffey S, Leszczynski J, Sep?lveda MS. In?vitro and in silico modeling of perfluoroalkyl substances mixture toxicity in an amphibian fibroblast cell line. Chemosphere. 2019 Oct; 233:25-33.
Score: 0.037
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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: 0.035
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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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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: 0.021
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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: 0.021
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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.
Score: 0.019
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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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Sponer JE, R?blova K, Mokdad A, Sychrovsk? 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.
Score: 0.016
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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, 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
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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: 0.008