A great deal of progress has been made over the last two decades in developing force fields
suitablefor predicting the structures and dynamics of molecules. Examples include the …

The widely used CHARMM additive all‐atom force field includes parameters for proteins,
nucleic acids, lipids, and carbohydrates. In the present article, an extension of the CHARMM …

Accurate force‐field (FF) parameters are key to reliable prediction of properties obtained
from molecular modeling (MM) and molecular dynamics (MD) simulations. With ever …

Although molecular dynamics (MD) simulations have been used extensively to study the
structural dynamics of proteins, the role of MD simulation in studies of nucleic acid based …

Computer simulations offer a valuable way to study membrane systems, from simple lipid
bilayers to large transmembrane protein complexes and lipid‐nucleic acid complexes for …

In contrast to ordinary polymers, the vast majority of biological macromolecules adopt highly
ordered three-dimensional structures that define their functions. The key to folding of a …

Highlights•Induced polarisation is an essential component of biomolecular interactions like
cation-pi, hydrogen bonding, and ionic interactions.•Advances in simulation algorithms and …

Protein structure and dynamics can be characterized on the atomistic level with both nuclear
magnetic resonance (NMR) experiments and molecular dynamics (MD) simulations. Here …

Molecular dynamics (MD) simulations have become popular in materials science,
biochemistry, biophysics and several other fields. Improvements in computational resources …

Various approaches have been proposed to include the effect of pH in molecular dynamics
(MD) simulations. Among these, the λ-dynamics approach proposed by Brooks and co …