Many applications in chemistry, biology, and energy storage/conversion research rely on
molecular simulations to provide fundamental insight into structural and transport properties …

This Review explores the dynamic behavior of water within nanopores and biological
channels in lipid bilayer membranes. We focus on molecular simulation studies, alongside …

Molecular mechanics force fields that explicitly account for induced polarization represent
the next generation of physical models for molecular dynamics simulations. Several …

Almost 50 years have passed from the first computer simulations of water, and a large
number of molecular models have been proposed since then to elucidate the unique …

The MB-pol many-body potential has recently emerged as an accurate molecular model for
water simulations from the gas to the condensed phase. In this study, the accuracy of MB-pol …

Presented is a polarizable force field based on a classical Drude oscillator framework,
currently implemented in the programs CHARMM and NAMD, for modeling and molecular …

We present a detailed overview of classical molecular simulation studies examining the self-
diffusion coefficient of water. The self-diffusion coefficient is directly associated with the …

We use the MB-pol theoretical/computational framework to introduce a new family of data-
driven many-body potential energy functions (PEFs) for water, named MB-pol (2023). By …

We report the iAMOEBA (“inexpensive AMOEBA”) classical polarizable water model. The
iAMOEBA model uses a direct approximation to describe electronic polarizability, in which …

Modern simulation and modeling approaches to investigation of biomolecular structure and
function rely heavily on a variety of methods—water models—to approximate the influence …