MacroModel
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| Developer(s) | Schrödinger Inc. |
|---|---|
| Operating system | Linux, Microsoft Windows, Mac OS X |
| Type | Computational Chemistry |
| License | Commercial |
| Website | http://www.schrodinger.com/products/14/11/ |
MacroModel is a computer program for molecular modelling of organic compounds and biopolymers. It features various force fields coupled with energy minimization algorithms for the prediction of geometry and relative conformational energies of molecules.[1] MacroModel is maintained by Schrödinger, Inc.
It carries out simulations in the framework of classical mechanics - the so-called "molecular mechanics". MacroModel also has the ability to perform molecular dynamics simulations to model systems at finite temperatures using stochastic dynamics and mixed Monte Carlo algorithms. MacroModel supports Windows, Linux, Mac, SGI/IRIX and IBM/AIX.
Key features
2
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
2
References
- ^ Mohamadi F, Richard N, 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.
{{cite journal}}: Vancouver style error: initials in name 2 (help) - ^ 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.