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BOSS (molecular mechanics)

Field	Value
name	Biochemical and Organic Simulation System
logo
screenshot
author	William L. Jorgensen
developer	Jorgensen Research Group, Yale University
released
latest release version	4.9
latest release date
latest preview date
programming language	Fortran
operating system	Unix, Linux, Windows
platform	x86, x86-64
language	English
genre	Molecular modelling
license	Proprietary
website
repo

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. 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

References

Jorgensen, W.L.. (2005). "Molecular modeling of organic and biomolecular systems using BOSS and MCPRO". J. Comput. Chem..

Info: Wikipedia Source

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molecular-modelling-software monte-carlo-molecular-modelling-software

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