Artificial ion channels with ion permeability and selectivity comparable to their biological
counterparts are highly desired for efficient separation, biosensing, and energy conversion …

Accurate in silico prediction of protein–ligand binding affinities has been a primary objective
of structure-based drug design for decades due to the putative value it would bring to the …

How are water's material properties encoded within the structure of the water molecule? This
is pertinent to understanding Earth's living systems, its materials, its geochemistry and …

Classical 3-point rigid water models are most widely used due to their computational
efficiency. Recently, we introduced a new approach to constructing classical rigid water …

Selected thermodynamic and physical characteristics of ions were compared in relation to
their permeation ability during membrane filtration. The characteristics analyzed included …

We describe the development, current features, and some directions for future development
of the Amber package of computer programs. This package evolved from a program that was …

In order to evaluate hydrate-based desalination (HBD), experiments with seawater samples
were carried out at various conditions (ie hydraulic pressure, washing step, and hydrate …

Alkali (Li+, Na+, K+, Rb+, and Cs+) and halide (F−, Cl−, Br−, and I−) ions play an important
role in many biological phenomena, roles that range from stabilization of biomolecular …

We find, through atomistic molecular dynamics simulation of native cyclodextrins (CDs) in
water, that although the outer surface of a CD appears like a truncated cone, the inner cavity …

We study the system-size dependence of translational diffusion coefficients and viscosities
in molecular dynamics simulations under periodic boundary conditions. Simulations of water …