BOSS (molecular mechanics): Difference between revisions
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* [[Molecular modelling]] |
* [[Molecular modelling]] |
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* [[Molecular graphics]] |
* [[Molecular graphics]] |
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* [[Molecule editor]] |
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* [[Molecular design software]] |
* [[Molecular design software]] |
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* [[List of software for Monte Carlo molecular modeling]] |
* [[List of software for Monte Carlo molecular modeling]] |
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Revision as of 04:29, 29 May 2015
BOSS[1] (an acronym for Biochemical and Organic Simulation System) is a general-purpose molecular modeling program that performs molecular mechanics calculations, Metropolis Monte Carlo statistical mechanics simulations, and semiempirical AM1, PM3, and PDDG/PM3 quantum mechanics calculations. The molecular mechanics calculations cover energy minimizations, normal mode analysis and conformational searching with the OPLS force fields. BOSS is developed by Prof. William L. Jorgensen at Yale University.
Key features
- OPLS Force Field inventor
- Geometry optimization
- Semiempirical quantum chemistry
- MC simulations for pure liquids, solutions, clusters or gas-phase systems
- Free energy are computed from statistical perturbation (FEP) theory
- TIP3P, TIP4P and TIP5P water models
See also
2
References
- ^ Jorgensen WL. and Tirado-Rives J (2005). "Molecular modeling of organic and biomolecular systems using BOSS and MCPRO". J. Comput. Chem. 26 (16): 1689–1700. doi:10.1002/jcc.20297. PMID 16200637.