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Molecular modeling of organic and biomolecular systems using BOSS and MCPRO
Article first published online: 30 SEP 2005
DOI: 10.1002/jcc.20297
Copyright © 2005 Wiley Periodicals, Inc.
1096-987X/asset/cover.gif?v=1&s=4429aac2462ebd499c13b3d7fe983679c5767778 "Journal of Computational Chemistry")
Additional Information
How to Cite
Jorgensen, W. L. and Tirado–Rives, J. (2005), Molecular modeling of organic and biomolecular systems using BOSS and MCPRO. J. Comput. Chem., 26: 1689–1700. doi: 10.1002/jcc.20297
Publication History
- Issue published online: 30 SEP 2005
- Article first published online: 30 SEP 2005
- Manuscript Accepted: 21 MAR 2005
- Manuscript Received: 31 JAN 2005
Funded by
- National Science Foundation. Grant Number: CHE-0130996
- National Institutes of Health. Grant Number: GM-32136
- Abstract
- Article
- References
- Cited By
Keywords:
- BOSS;
- MCPRO;
- molecular modeling;
- conformational search;
- QM/MM;
- Monte Carlo statistical mechanics;
- enzymatic reactions;
- protein–ligand binding
Abstract
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. © 2005 Wiley Periodicals, Inc. J Comput Chem 26: 1689–1700, 2005