MacroModel
| Developer(s) | Schrödinger, LLC |
|---|---|
| Operating system | Linux, Windows, OS X |
| Type | Computational chemistry |
| License | Commercial |
| Website | www |
MacroModel is a computer program for molecular modelling of organic compounds and biopolymers. It features various force fields, plus energy minimizing algorithms, to predict geometry and relative conformational energies of molecules.[1] MacroModel is maintained by Schrödinger, LLC
It performs simulations in the framework of classical mechanics, also termed molecular mechanics, and can perform molecular dynamics simulations to model systems at finite temperatures using stochastic dynamics and mixed Monte Carlo algorithms. MacroModel supports Windows, Linux, Mac OS X, SGI IRIX, and IBM AIX.
Key features
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Known version history
- MacroModel 10.0 (2013)
- MacroModel 9.9.2 (2012)
- MacroModel 9.9.1 (2011)
- MacroModel 9.8 (2010)
- MacroModel 9.7 (2009)
- MacroModel 9.6 (2008)
- MacroModel 9.5 (2007)
- MacroModel 9.1 (2006)
- MacroModel 9.0 (2005)
- MacroModel 8.5 (2004)
- MacroModel 8.1 (2003)
See also
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References
- ^ Mohamadi F, Richard NG, Guida WC, Liskamp R, Lipton M, Caufield C, Chang G, Hendrickson T, Still WC (May 1990). "MacroModel - an Integrated Software System for Modeling Organic and Bioorganic Molecules Using Molecular Mechanics". J. Comput. Chem. 11 (4): 440–467. doi:10.1002/jcc.540110405.
- ^ Still WC, Tempczyk A, Hawley RC, Hendrickson T (1990). "Semianalytical treatment of solvation for molecular mechanics and dynamics". J Am Chem Soc. 112 (16): 6127–6129. doi:10.1021/ja00172a038.
- ^ Guimarães CR, Cardozo M (May 2008). "MM-GB/SA rescoring of docking poses in structure-based lead optimization". J Chem Inf Model. 48 (5): 958–70. doi:10.1021/ci800004w. PMID 18422307.