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ABSTRACT:
SUBMITTER: Vanommeslaeghe K
PROVIDER: S-EPMC2888302 | biostudies-literature | 2010 Mar
REPOSITORIES: biostudies-literature
Vanommeslaeghe K K Hatcher E E Acharya C C Kundu S S Zhong S S Shim J J Darian E E Guvench O O Lopes P P Vorobyov I I Mackerell A D AD
Journal of computational chemistry 20100301 4
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 force field to drug-like molecules is presented. The resulting CHARMM General Force Field (CGenFF) covers a wide range of chemical groups present in biomolecules and drug-like molecules, including a large number of heterocyclic scaffolds. The parametrization philosophy behind the force field focuses on quality at the e ...[more]