期刊
JOURNAL OF COMPUTATIONAL CHEMISTRY
卷 26, 期 16, 页码 1689-1700出版社
WILEY
DOI: 10.1002/jcc.20297
关键词
BOSS; MCPRO; molecular modeling; conformational search; QM/MM; Monte Carlo statistical; mechanics; enzymatic reactions; protein-ligand binding
资金
- NIGMS NIH HHS [GM-32136] Funding Source: Medline
An overview is provided of the capabilities for the current versions of the BOSS and MCPRO programs for molecular modeling of organic and biomolecular systems. Recent applications are noted, particularly for QM/MM studies of organic and enzymatic reactions and for protein-ligand binding. (c) 2005 Wiley Periodicals, Inc.
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