BOSS (molecular mechanics)

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Biochemical and Organic Simulation System
Original author(s)William L. Jorgensen
Developer(s)Jorgensen Research Group, Yale University
Initial release1987; 31 years ago (1987)
Stable release
4.9 / January 2013; 5 years ago (2013-01)
Written inFortran
Operating systemUnix, Linux, Windows
Platformx86, x86-64
Available inEnglish
TypeMolecular modelling

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

See also[edit]


  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.

External links[edit]