Jerzy Leszczynski to Thermodynamics
This is a "connection" page, showing publications Jerzy Leszczynski has written about Thermodynamics.
Connection Strength
4.578
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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: 0.420
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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.
Score: 0.412
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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: 0.136
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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: 0.123
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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: 0.114
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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: 0.112
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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: 0.110
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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: 0.107
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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: 0.106
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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.
Score: 0.100
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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: 0.099
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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: 0.094
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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.
Score: 0.093
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Czyznikowska Z, G?ra 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.
Score: 0.089
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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: 0.086
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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.
Score: 0.086
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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: 0.083
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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: 0.082
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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: 0.080
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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: 0.077
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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.
Score: 0.077
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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: 0.076
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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: 0.074
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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: 0.073
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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.
Score: 0.069
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Zi?lkowski 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.
Score: 0.067
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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: 0.066
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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: 0.065
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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: 0.063
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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: 0.063
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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: 0.063
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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: 0.062
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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.
Score: 0.062
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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.
Score: 0.061
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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: 0.061
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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: 0.059
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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: 0.059
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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: 0.059
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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: 0.058
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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: 0.057
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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: 0.054
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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: 0.054
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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.
Score: 0.053
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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: 0.047
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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: 0.046
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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: 0.039
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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: 0.031
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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: 0.030
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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.
Score: 0.029
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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: 0.027
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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: 0.027
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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: 0.025
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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: 0.024
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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.
Score: 0.024
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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: 0.023
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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: 0.023
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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: 0.020
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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: 0.020
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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: 0.020
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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: 0.018
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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: 0.018
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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, 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