Precise molecular-level information on the water molecule is precious, since it affects our
interpretation of the role of water in a range of important applications of aqueous media …

Polarization is an important component of molecular interactions and is expected to play a
particularly significant role in inhomogeneous environments such as pores and interfaces …

Abstract Knowledge of the structure of hydrated ions in hydrophobic media is crucial for
understanding the mechanism of many biological processes and is relevant to a variety of …

To model a NaOTF Water-in-Salt (WiS) electrolyte using classical Molecular Dynamics (MD)
simulations, we explore various force fields where atomic polarization is accounted for at …

The hydration of three different monovalent cations was studied with a number of theoretical
approaches ranging from classical MD simulations to MD simulations with a polarizable …

Food and biological systems are generally multicomponent mixtures (including water,
organic solvents, dissolved solids, dissolved gases, ionic species, macromolecules). The …

We analyze and suggest improvements to a recently developed approximate continuum-
electrostatic model for proteins. The model, called BIBEE/I (boundary-integral based …

Chemical specificity of lipid models used in molecular dynamics simulations is essential to
accurately represent the complexity and diversity of biological membranes. This dissertation …

В данной работе проводится обзор основных типов и свойств ионных каналов,
существующих экспериментальных, теоретических подходов и моделей описания их …

Metal ions and nucleic acids are essential for a variety of biological functions. Metal ions
play roles in enzyme catalysis, signal transduction and muscle contraction, and the …