BOSS
Molecular modeling for MM, Metropolis Monte Carlo simulations, and semiempirical quantum mechanics to study organic and biomolecular systems. Used for energy minimizations, conformational searching, and calculating free energies of solvation and binding using the OPLS force fields.
Features
- Force fields: OPLS-AA, OPLS/CM1A
- Methods: Monte Carlo, minimization
- Free energy: FEP, TI calculations
- Solvation: explicit, GB/SA continuum
Citation
Jorgensen, W.L.; Tirado-Rives, J. Molecular modeling of organic and biomolecular systems using BOSS and MCPRO. J. Comput. Chem. 26, 1689-1700 (2005). DOI:10.1002/jcc.20297