MacroModel
| 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
- GB/SA continuum solvation model[2][3]
- MM2, MM3, AMBER, MMFF, OPLS Force Fields
- Molecular Dynamics
- Free energy perturbation
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
- Force field implementation
- List of software for molecular mechanics modeling
- List of software for Monte Carlo molecular modeling
- List of nucleic acid simulation software
- List of protein structure prediction software
- Molecular design software
- Molecular modelling
- Molecule editor
- Abalone
- Ascalaph Designer
- CHARMM
- GROMACS
- MDynaMix
- NAMD
- TINKER
References
- ↑ Mohamadi F, Richard NGJ, 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.
External links
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