Jerzy Leszczynski to Molecular Dynamics Simulation
This is a "connection" page, showing publications Jerzy Leszczynski has written about Molecular Dynamics Simulation.
Connection Strength
5.485
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Samanta PN, Majumdar D, Leszczynski J. Elucidating Atomistic Insight into the Dynamical Responses of the SARS-CoV-2 Main Protease for the Binding of Remdesivir Analogues: Leveraging Molecular Mechanics To Decode the Inhibition Mechanism. J Chem Inf Model. 2023 06 12; 63(11):3404-3422.
Score: 0.851
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Roy JK, Pinto HP, Leszczynski J. Interaction of epoxy-based hydrogels and water: A molecular dynamics simulation study. J Mol Graph Model. 2021 07; 106:107915.
Score: 0.735
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Samanta PN, Kar S, Leszczynski J. Recent Advances of In-Silico Modeling of Potent Antagonists for the Adenosine Receptors. Curr Pharm Des. 2019; 25(7):750-773.
Score: 0.628
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Golius A, Gorb L, Isayev O, Leszczynski J. Diffusion of energetic compounds through biological membrane: Application of classical MD and COSMOmic approximations. J Biomol Struct Dyn. 2019 Jan; 37(1):247-255.
Score: 0.588
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Scott AM, Petrova T, Odbadrakh K, Nicholson DM, Fuentes-Cabrera M, Lewis JP, Hill FC, Leszczynski J. Molecular simulations of adsorption of RDX and TATP on IRMOF-1(Be). J Mol Model. 2012 Jul; 18(7):3363-78.
Score: 0.388
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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: 0.369
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Furmanchuk A, Isayev O, Gorb L, Shishkin OV, Hovorun DM, Leszczynski J. Novel view on the mechanism of water-assisted proton transfer in the DNA bases: bulk water hydration. Phys Chem Chem Phys. 2011 Mar 14; 13(10):4311-7.
Score: 0.362
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Furmanchuk A, Shishkin OV, Isayev O, Gorb L, Leszczynski J. New insight on structural properties of hydrated nucleic acid bases from ab initio molecular dynamics. Phys Chem Chem Phys. 2010 Sep 07; 12(33):9945-54.
Score: 0.347
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Kumar V, Kar S, De P, Roy K, Leszczynski J. Identification of potential antivirals against 3CLpro enzyme for the treatment of SARS-CoV-2: A multi-step virtual screening study. SAR QSAR Environ Res. 2022 May; 33(5):357-386.
Score: 0.197
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Kapusta K, Kar S, Collins JT, Franklin LM, Kolodziejczyk W, Leszczynski J, Hill GA. Protein reliability analysis and virtual screening of natural inhibitors for SARS-CoV-2 main protease (Mpro) through docking, molecular mechanic & dynamic, and ADMET profiling. J Biomol Struct Dyn. 2021 10; 39(17):6810-6827.
Score: 0.176
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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: 0.150
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Ahmed L, Rasulev B, Kar S, Krupa P, Mozolewska MA, Leszczynski J. Inhibitors or toxins? Large library target-specific screening of fullerene-based nanoparticles for drug design purpose. Nanoscale. 2017 Jul 27; 9(29):10263-10276.
Score: 0.142
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Isayev O, Crespo-Hern?ndez CE, Gorb L, Hill FC, Leszczynski J. In silico structure-function analysis of E. cloacae nitroreductase. Proteins. 2012 Dec; 80(12):2728-41.
Score: 0.101
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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: 0.093
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Sviatenko L, Isayev O, Gorb L, Hill F, Leszczynski J. Toward robust computational electrochemical predicting the environmental fate of organic pollutants. J Comput Chem. 2011 Jul 30; 32(10):2195-203.
Score: 0.092
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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: 0.092
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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: 0.086
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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: 0.042
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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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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