Validating the CHARMM36m protein force field with LJ-PME reveals altered hydrogen bonding dynamics under elevated pressures

Abstract

Enzymes may behave differently at high pressures found in environments such as the ocean floor, but molecular dynamics force fields are not well characterized at high pressures. Here the CHARMM36m force field is validated against NMR data at variable pressures up to 2500 bar, using ubiquitin as a model protein.