MacroModel
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Template:Expert-subject-multiple MacroModel is a computer program for molecular modeling 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]
It carries out simulations in the framework of classical mechanics - the so-called "molecular mechanics". MacroModel performs molecular dynamics simulations to model systems at finite temperatures using stochastic dynamics and mixed Monte Carlo algorithms. MacroModel supports Windows, Linux, SGI and IBM/AIX.
Key features
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See also
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References
- ^ Mohamadi F, Richard NGJ, Guida WC, Liskamp R, Lipton M, Caufield C, Chang G, Hendrickson T, Still WC (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}}: Unknown parameter|month=ignored (help)CS1 maint: multiple names: authors list (link) - ^ 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.
{{cite journal}}: CS1 maint: multiple names: authors list (link) - ^ Guimarães CR, Cardozo M (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.
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