BOSS_(molecular_mechanics) Knowpia

Biochemical and Organic Simulation System
Original author(s)	William L. Jorgensen
Developer(s)	Jorgensen Research Group, Yale University
Initial release	1987; 37 years ago
Stable release	4.9 / January 2013; 11 years ago
Written in	Fortran
Operating system	Unix, Linux, Windows
Platform	x86, x86-64
Available in	English
Type	Molecular modelling
License	Proprietary
Website	zarbi.chem.yale.edu/software.html

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 edit

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

References edit

^ 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.

External links edit

Official website

[1] 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.

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Summary

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