▪ Abstract This review discusses methods for the incorporation of quantum mechanical
effects into enzyme kinetics simulations in which the enzyme is an explicit part of the model …

An overview is provided of the capabilities for the current versions of the BOSS and MCPRO
programs for molecular modeling of organic and biomolecular systems. Recent applications …

Comparative protein structure modeling predicts the three‐dimensional structure of a given
protein sequence (target) based primarily on its alignment to one or more proteins of known …

An overview is provided on the development and status of potential energy functions that are
used in atomic-level statistical mechanics and molecular dynamics simulations of water and …

One of the main challenges in drug discovery is predicting protein–ligand binding affinity.
Recently, machine learning approaches have made substantial progress on this task …

We design functionalized nanopores in graphene monolayers and show by molecular
dynamics simulations that they provide highly selective passage of hydrated ions. Only ions …

We present an all‐atom additive empirical force field for the hexopyranose monosaccharide
form of glucose and its diastereomers allose, altrose, galactose, gulose, idose, mannose …

The use of molecular dynamics simulation to investigate the properties of hydration water
around proteins is outlined. A variety of structural and dynamical properties of the protein …

Recent advances in molecular dynamics methodology have made it possible to study
routinely the microscopic details of chemical processes in the condensed phase using high …

Roughly half of the drug overdose-related deaths in the United States are related to
synthetic opioids represented by fentanyl which is a potent agonist of mu-opioid receptor …