| Original author(s) | William L. Jorgensen |
|---|---|
| Developer(s) | Jorgensen Research Group, Yale University |
| Initial release | 1987 |
| Stable release | 4.9
/ January 2013 |
| Written in | Fortran |
| Operating system | Unix, Linux, Windows |
| Platform | x86, x86-64 |
| Available in | English |
| Type | Molecular modelling |
| License | Proprietary |
| Website |
zarbi |
 | This article relies largely or entirely on a
single source. (February 2024) |
Biochemical and Organic Simulation System (BOSS) is a general-purpose molecular modeling program that performs molecular mechanics calculations, Metropolis Monte Carlo statistical mechanics simulations, and semiempirical Austin Model 1 (AM1), PM3, and PDDG/PM3 quantum mechanics calculations. [1] The molecular mechanics calculations cover energy minimizations, normal mode analysis and conformational searching with the Optimized Potentials for Liquid Simulations ( OPLS) force fields. BOSS is developed by Prof. William L. Jorgensen at Yale University, and distributed commercially by Cemcomco, LLC and Schrödinger, Inc.
Key features
- OPLS force field inventor
- Geometry optimization
- Semiempirical quantum chemistry
- MC simulations for pure liquids, solutions, clusters or gas-phase systems
- Free energies are computed from statistical perturbation ( free energy perturbation (FEP)) theory
- TIP3P, TIP4P, and TIP5P water models
See also
- Molecular modelling
- Molecular graphics
- Molecule editor
- Molecular design software
- List of software for Monte Carlo molecular modeling
- List of molecular graphics systems
- Comparison of software for molecular mechanics modeling
- Abalone (molecular mechanics)
- AMBER
- Ascalaph Designer
- CHARMM
- GROMACS
- MDynaMix
- NAMD
- Tinker (software)
References
- ^ Jorgensen, W.L.; 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.