The Macromodel software package was first been described in the scientific literature in 1990,[2] and has been subsequently acquired by Schrödinger, Inc. in 2000.[3]
Key features
Implicit solvation (continuum solvation) model, Generalized Born model augmented with the hydrophobic solvent accessible surface area (SA) term (GBSA)[4][5]
^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.
^Mohamadi, Fariborz; Richards, Nigel G. J.; Guida, Wayne C.; Liskamp, Rob; Lipton, Mark; Caufield, Craig; Chang, George; Hendrickson, Thomas; Still, W. Clark (1990-05-01). "Macromodel—an integrated software system for modeling organic and bioorganic molecules using molecular mechanics". Journal of Computational Chemistry. 11 (4): 440–467. doi:10.1002/jcc.540110405. ISSN1096-987X.
^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. PMID18422307.
