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Published in 2019 at "Journal of chemical theory and computation"
DOI: 10.1021/acs.jctc.9b00591
Abstract: Molecular dynamics (MD) simulations have become increasingly popular in studying the motions and functions of biomolecules. The accuracy of the simulation, however, is highly determined by the molecular mechanics (MM) force field (FF), a set…
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Keywords:
protein;
amino acid;
ff19sb;
backbone ... See more keywords