41 citations · 53 across the 4 of their papers we have counts for
4 papers
Enhanced solvation force extrapolation for speeding up molecular dynamics simulations of complex biochemical liquids
Igor Omelyan, Andriy Kovalenko
We propose an enhanced approach to the extrapolation of mean potential forces acting on atoms of solute macromolecules due to their interactions with solvent atoms in complex bioch…
Molecular theory of solvation: Methodology summary and illustrations
A. Kovalenko
Integral equation theory of molecular liquids based on statistical mechanics is quite promising as an essential part of multiscale methodology for chemical and biomolecular nanosys…
Resistance functions for two unequal spheres in linear flow at low Reynolds number with the Navier slip boundary condition
Kengo Ichiki, Alexander E. Kobryn, Andriy Kovalenko
Resistance functions for two spherical particles with the Navier slip boundary condition in general linear flows, including rigid translation, rigid rotation, and strain, at low Re…
Single-sided-hydrogenated graphene: Density functional theorypredictions
Bhalchandra S. Pujari, Sergey Gusarov, Michael Brett +1
Hydrogenation has proven to be an effective tool to open the bandgap of graphene. In the present density functional study we demonstrate that single-side-hydrogenated graphene is a…