BOSS (molecular mechanics)
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
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.
External links