BOSS
Biochemical and Organic Simulation System
Computing Applications (HPC) Academic free / commercial required (Partial)
About
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.
Key Features
- Force fields: OPLS-AA, OPLS/CM1A
- Methods: Monte Carlo, minimization
- Free energy: FEP, TI calculations
- Solvation: explicit, GB/SA continuum
Free for academic use. Commercial license required for for-profit use.
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
Frequently Asked Questions
What is BOSS?
BOSS is a computing applications (hpc) application available in the Paramus App Store. 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.
Is BOSS free to use?
Yes. BOSS is distributed under the Academic free / commercial required (Partial) license and is available at no cost through the Paramus App Store.
How do I install BOSS?
BOSS is installed through Paramus Chemistry OS, an on-premise Windows platform for computational chemistry. Open the Paramus App Store in your local installation and select BOSS for one-click deployment.
What are the key features of BOSS?
Key features of BOSS include: Force fields: OPLS-AA, OPLS/CM1A; Methods: Monte Carlo, minimization; Free energy: FEP, TI calculations; Solvation: explicit, GB/SA continuum.
What type of application is BOSS?
BOSS belongs to the “Computing Applications (HPC)” category in the Paramus App Store. It runs on Paramus Chemistry OS and can also be accessed through Paramus Cloud for supported workflows.
What platform does BOSS run on?
BOSS runs on Paramus Chemistry OS, a Windows-based on-premise platform that provides local compute power for demanding simulations. It requires a Paramus OS installation with appropriate hardware resources.
Can BOSS be automated or integrated with AI workflows?
Yes. BOSS is available as part of the Paramus ecosystem which supports MCP (Model Context Protocol) tools for AI-driven automation. This enables integration with large language models and automated research pipelines.
How should I cite BOSS in publications?
The recommended citation for BOSS is: 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