Jerzy Leszczynski to Models, Molecular
This is a "connection" page, showing publications Jerzy Leszczynski has written about Models, Molecular.
Connection Strength
11.947
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Toropova AP, Toropov AA, Leszczynska D, Leszczynski J. How the CORAL software can be used to select compounds for efficient treatment of neurodegenerative diseases? Toxicol Appl Pharmacol. 2020 12 01; 408:115276.
Score: 0.598
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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: 0.493
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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.
Score: 0.450
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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.
Score: 0.401
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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: 0.378
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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: 0.372
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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.
Score: 0.370
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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.
Score: 0.363
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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.
Score: 0.341
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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: 0.340
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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.
Score: 0.335
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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.
Score: 0.327
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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.
Score: 0.318
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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: 0.311
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Burda JV, Sokalski AW, Leszczynski J. International workshop on "Modeling interaction in biomolecules IV", held in Hrub? Sk?la, 14-19 September 2009. J Mol Model. 2010 Nov; 16(11):1671.
Score: 0.300
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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.
Score: 0.291
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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: 0.286
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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: 0.257
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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: 0.248
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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.
Score: 0.223
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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.
Score: 0.208
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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.
Score: 0.191
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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.
Score: 0.188
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Gorb L, Pekh A, Nyporko A, Ilchenko M, Golius A, Zubatiuk T, Zubatyuk R, Dubey I, Hovorun DM, Leszczynski J. Effect of Microenvironment on the Geometrical Structure of d(A)5 d(T)5 and d(G)5 d(C)5 DNA Mini-Helixes and the Dickerson Dodecamer: A Density Functional Theory Study. J Phys Chem B. 2020 10 22; 124(42):9343-9353.
Score: 0.150
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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.
Score: 0.131
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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.
Score: 0.127
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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.
Score: 0.121
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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: 0.110
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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.
Score: 0.109
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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: 0.101
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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.
Score: 0.101
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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.
Score: 0.099
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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: 0.095
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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.
Score: 0.091
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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.
Score: 0.091
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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.
Score: 0.090
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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.
Score: 0.089
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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.
Score: 0.088
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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.
Score: 0.084
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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.
Score: 0.079
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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: 0.078
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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: 0.075
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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.
Score: 0.072
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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: 0.072
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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: 0.069
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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.
Score: 0.069
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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.
Score: 0.067
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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: 0.065
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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.
Score: 0.064
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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.
Score: 0.064
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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.
Score: 0.063
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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: 0.063
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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.
Score: 0.062
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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: 0.062
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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: 0.061
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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: 0.061
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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: 0.061
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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.
Score: 0.060
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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: 0.059
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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: 0.058
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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: 0.058
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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: 0.056
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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.
Score: 0.056
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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: 0.055
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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.
Score: 0.055
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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: 0.054
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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.
Score: 0.053
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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.
Score: 0.052
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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.
Score: 0.052
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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: 0.052
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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: 0.051
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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.
Score: 0.049
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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.
Score: 0.049
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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.
Score: 0.049
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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: 0.047
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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.
Score: 0.046
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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: 0.045
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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: 0.039
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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.
Score: 0.036
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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.
Score: 0.034
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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: 0.030
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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: 0.028
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Sponer J, Flori?n J, Hobza P, Leszczynski J. Nonplanar DNA base pairs. J Biomol Struct Dyn. 1996 Apr; 13(5):827-33.
Score: 0.027
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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.
Score: 0.023
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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.
Score: 0.021
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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.
Score: 0.020
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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.
Score: 0.019
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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: 0.019
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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.
Score: 0.017
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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.
Score: 0.016
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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.
Score: 0.016
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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: 0.015
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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.
Score: 0.013
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Lukin O, M?ller WM, M?ller U, Kaufmann A, Schmidt C, Leszczynski J, V?gtle F. Covalent chemistry and conformational dynamics of topologically chiral amide-based molecular knots. Chemistry. 2003 Aug 04; 9(15):3507-17.
Score: 0.011
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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.
Score: 0.009
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Sponer J, Berger I, Spackov? 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.
Score: 0.009
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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: 0.007
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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: 0.007