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Leszczynski, Jerzy
One or more keywords matched the following items that are connected to Leszczynski, Jerzy
Item TypeName
Academic Article Theoretical studies on the intermolecular interactions of potentially primordial base-pair analogues.
Academic Article New insight on structural properties of hydrated nucleic acid bases from ab initio molecular dynamics.
Academic Article Adsorption of thymine and uracil on 1:1 clay mineral surfaces: comprehensive ab initio study on influence of sodium cation and water.
Academic Article Hydration of nucleic acid bases: a Car-Parrinello molecular dynamics approach.
Academic Article Novel view on the mechanism of water-assisted proton transfer in the DNA bases: bulk water hydration.
Academic Article Theoretical study of the surface properties of poly(dimethylsiloxane) and poly(tetrafluoroethylene).
Academic Article Toward robust computational electrochemical predicting the environmental fate of organic pollutants.
Academic Article Evaluation of natural and nitramine binding energies to 3-D models of the S1S2 domains in the N-methyl-D-aspartate receptor.
Academic Article Aromatic Base Stacking in DNA: From ab initio Calculations to Molecular Dynamics Simulations.
Academic Article Validation of a novel secretion modification region (SMR) of HIV-1 Nef using cohort sequence analysis and molecular modeling.
Academic Article Molecular simulations of adsorption of RDX and TATP on IRMOF-1(Be).
Academic Article In silico structure-function analysis of E. cloacae nitroreductase.
Academic Article Inhibitors or toxins? Large library target-specific screening of fullerene-based nanoparticles for drug design purpose.
Academic Article Diffusion of energetic compounds through biological membrane: Application of classical MD and COSMOmic approximations.
Academic Article Multiple e-Pharmacophore modeling to identify a single molecule that could target both streptomycin and paromomycin binding sites for 30S ribosomal subunit inhibition.
Academic Article Recent Advances of In-Silico Modeling of Potent Antagonists for the Adenosine Receptors.
Academic Article Are isolated nucleic acid bases really planar? A Car-Parrinello molecular dynamics study.
Academic Article Ab initio molecular dynamics study on the initial chemical events in nitramines: thermal decomposition of CL-20.
Concept Molecular Dynamics Simulation
Academic Article Protein reliability analysis and virtual screening of natural inhibitors for SARS-CoV-2 main protease (Mpro) through docking, molecular mechanic & dynamic, and ADMET profiling.
Academic Article Interaction of epoxy-based hydrogels and water: A molecular dynamics simulation study.
Academic Article Identification of potential antivirals against 3CLpro enzyme for the treatment of SARS-CoV-2: A multi-step virtual screening study.
Academic Article 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.
Search Criteria
  • Molecular Dynamics Simulation
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