Abstract CHARMM (Chemistry at HARvard Molecular Mechanics) is a highly versatile and
widely used molecular simulation program. It has been developed over the last three …

Lipid areas (A ℓ), bilayer area compressibilities (KA), bilayer bending constants (KC), and
monolayer spontaneous curvatures (c 0) from simulations using the CHARMM36 force field …

The weighted ensemble (WE) strategy has been demonstrated to be highly efficient in
generating pathways and rate constants for rare events such as protein folding and protein …

Molecular dynamics simulations require barostats to be performed at a constant pressure.
The usual recipe is to employ the Berendsen barostat first, which displays a first-order …

A powerful approach to the study of interfaces has been developing rapidly in the past
decade. It is based on the spectroscopic methods of secondharmonic (SHG) and sum …

The development of the CHARMM additive all-atom lipid force field (FF) is traced from the
early 1990s to the most recent version (C36) published in 2010. Though simulations with …

Knowledge of the structure and dynamics of membranes has traditionally been fragmentary
at the atomic level. This is due partly to the fluid character of membranes under physiological …

Molecular dynamics simulations have become a popular and powerful technique to study
lipids and membrane proteins. We present some general questions and issues that should …

This review presents the state of the art in molecular simulations of interfacial systems and of
the calculation of the surface tension from the underlying intermolecular potential. We …

Canonical molecular dynamics MD and Monte Carlo MC simulations for liquid/vapor
equilibrium in truncated Lennard-Jones fluid have been carried out. Different results for …