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The Journal of Chemical Physics|December 12, 2019
Enhanced solvation force extrapolation for speeding up molecular dynamics simulations of complex biochemical liquidsIgor Omelyan, Andriy KovalenkoPhysical Chemistry Chemical Physics : PCCP|October 1, 2009
A molecular theory of liquid interfacesAndriy Kovalenko, Fumio HirataJournal of Chemical Theory and Computation|November 18, 2015
MTS-MD of Biomolecules Steered with 3D-RISM-KH Mean Solvation Forces Accelerated with Generalized Solvation Force ExtrapolationIgor Omelyan, Andriy KovalenkoThe Journal of Physical Chemistry. B|December 21, 2010
Spatial decomposition of solvation free energy based on the 3D integral equation theory of molecular liquid: application to miniproteinsTakeshi Yamazaki, Andriy KovalenkoThe Journal of Physical Chemistry. B|July 21, 2006
Self-consistent molecular theory of polymers in melts and solutionsLucian Livadaru, Andriy KovalenkoJournal of Molecular Modeling|September 12, 2020
Density functional theory and 3D-RISM-KH molecular theory of solvation studies of CO2 reduction on Cu-, Cu2O-, Fe-, and Fe3O4-based nanocatalystsAndriy Kovalenko, Vladimir NeburchilovThe Journal of Chemical Physics|December 24, 2011
Multiple time scale molecular dynamics for fluids with orientational degrees of freedom. II. Canonical and isokinetic ensemblesIgor P Omelyan, Andriy KovalenkoJournal of Chemical Theory and Computation|November 24, 2015
Overcoming the Barrier on Time Step Size in Multiscale Molecular Dynamics Simulation of Molecular LiquidsIgor P Omelyan, Andriy KovalenkoThe Journal of Chemical Physics|December 3, 2008
Molecular theory of hydrodynamic boundary conditions in nanofluidicsAlexander E Kobryn, Andriy KovalenkoThe Journal of Chemical Physics|September 29, 2011
Multiple time scale molecular dynamics for fluids with orientational degrees of freedom. I. Microcanonical ensembleIgor P Omelyan, Andriy KovalenkoPageof 14