Automation of the Charmm General Force Field for Drug-Like Molecules
نویسندگان
چکیده
منابع مشابه
CHARMM general force field: A force field for drug-like molecules compatible with the CHARMM all-atom additive biological force fields
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 he...
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ژورنال
عنوان ژورنال: Biophysical Journal
سال: 2011
ISSN: 0006-3495
DOI: 10.1016/j.bpj.2010.12.3519