Journal
JOURNAL OF COMPUTATIONAL CHEMISTRY
Volume 26, Issue 16, Pages 1689-1700Publisher
WILEY
DOI: 10.1002/jcc.20297
Keywords
BOSS; MCPRO; molecular modeling; conformational search; QM/MM; Monte Carlo statistical; mechanics; enzymatic reactions; protein-ligand binding
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Funding
- NIGMS NIH HHS [GM-32136] Funding Source: Medline
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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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