We performed ab initio molecular dynamics (AIMD) simulations to benchmark bulk liquid
structures and to evaluate results from all-atom force field molecular dynamics (FFMD) …

Molecular simulations using Drude oscillator polarizable and nonpolarizable models for
water and ions are carried out to predict the dependence of the surface tension on salt …

The potential of mean force for the dissociation of a Ca–Cl ion pair in water is calculated
from ab initio molecular dynamics simulations. The constraint-force method is employed to …

The interactions of carboxylate anions with water and cations are important for a wide variety
of systems, both biological and synthetic. To gain insight on properties of the local …

Simulations of intrinsically disordered proteins (IDPs) use fixed charge models where the
charge states of ionizable residues are set using model compound pKa values. Recent …

The microscopic mechanisms of ion hydration and ion selectivity in biomolecular systems
are long-standing research topics, in which the difficulty is how to reasonably and accurately …

The topological control hypothesis presented by Bostick and Brooks [Proc. Natl. Acad. Sci.
USA 2007, 104, 9260] has sought to explain binding selectivity in potassium channels …

This study focuses on the systematic exploration of the emodepside conformations bound to
monovalent K+ ion using quantum mechanical density functional theory (DFT) calculations …

A cationic leak current known as an" omega current" may arise from mutations of the first
charged residue in the S4 of the voltage sensor domains of sodium and potassium voltage …

Thermochemistry of gas-phase ion-water clusters together with estimates of the hydration
free energy of the clusters and the water ligands are used to calculate the hydration free …