CHARMM36m: an improved force field for folded and intrinsically disordered proteins.

Jing HuangSarah RauscherGrzegorz NawrockiTing RanMichael F FeigBert L de GrootHelmut GrubmüllerAlexander D MacKerell

Published in: Nature methods (2016)

The all-atom additive CHARMM36 protein force field is widely used in molecular modeling and simulations. We present its refinement, CHARMM36m (http://mackerell.umaryland.edu/charmm_ff.shtml), with improved accuracy in generating polypeptide backbone conformational ensembles for intrinsically disordered peptides and proteins.

Keyphrases

molecular dynamics
single molecule
amino acid
protein protein
binding protein
small molecule
monte carlo