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Plos One|February 26, 2021
Cloning and high-level expression of monomeric human superoxide dismutase 1 (SOD1) and its interaction with pyrimidine analogsMarcia LeVatte, Matthias Lipfert, Dipankar Roy, et al.Journal of Computer-Aided Molecular Design|November 6, 2019
The role of hydration effects in 5-fluorouridine binding to SOD1: insight from a new 3D-RISM-KH based protocol for including structural water in docking simulationsVijaya Kumar Hinge, Nikolay Blinov, Dipankar Roy, et al.Journal of Chemical Theory and Computation|November 27, 2015
Spatial Decomposition Analysis of the Thermodynamics of Cyclodextrin ComplexationTakeshi Yamazaki, Andriy KovalenkoJournal of Molecular Modeling|January 12, 2022
Response to Comment on "Density Functional Theory and 3D-RISM-KH molecular theory of solvation studies of CO2 reduction on Cu-, Cu2O-, Fe-, and Fe3O4-based nanocatalysts"Andriy Kovalenko, Vladimir NeburchilovThe Journal of Chemical Physics|August 31, 2004
Molecular description of the collapse of hydrophobic polymer chains in waterLucian Livadaru, Andriy KovalenkoPhysical Review. E, Statistical, Nonlinear, and Soft Matter Physics|April 3, 2012
Interpretation of atomic motion in flexible molecules: accelerating molecular dynamics simulationsIgor Omelyan, Andriy KovalenkoNano Letters|January 13, 2006
Fundamental mechanism of translocation across liquidlike membranes: toward control over nanoparticle behaviorLucian Livadaru, Andriy KovalenkoPhysical Chemistry Chemical Physics : PCCP|October 3, 2017
Multiscale methods framework: self-consistent coupling of molecular theory of solvation with quantum chemistry, molecular simulations, and dissipative particle dynamicsAndriy Kovalenko, Sergey GusarovThe Journal of Chemical Physics|January 7, 2014
Multiple time step molecular dynamics in the optimized isokinetic ensemble steered with the molecular theory of solvation: accelerating with advanced extrapolation of effective solvation forcesIgor Omelyan, Andriy KovalenkoJournal of Colloid and Interface Science|September 19, 2006
The role of capillary and surface forces in the crossover behavior of solid nanoparticles at liquid interfacesLucian Livadaru, Andriy KovalenkoPageof 14