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Improving MM-GB/SA Scoring through the Application of the Variable Dielectric Model
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Department of Chemistry, Yale University, New Haven, Connecticut 06520, United States
Worldwide Medicinal Chemistry Department, Pfizer Global Research and Development, Eastern Point Road, Groton, Connecticut 06340, United States
J. Chem. Theory Comput., 2011, 7 (12), pp 3859–3865
DOI: 10.1021/ct200565u
Publication Date (Web): November 14, 2011
Copyright © 2011 American Chemical Society
Phone: (860) 686-2915. E-mail: cristiano.guimaraes@pfizer.com.
Section:Abstract
A variable dielectric model based on residue types for better description of protein–ligand electrostatics in MM-GBSA scoring is reported. The variable dielectric approach provides better correlation with binding data and reduces the score dynamic range, typically observed in the standard MM-GB/SA method. The latter supports the view that exaggerated enthalpic separation between weak and potent compounds due to the lack of shielding effects in the model is greatly responsible for the wide scoring spread.
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History
- Published In Issue December 13, 2011
- Article ASAPNovember 18, 2011
- Just Accepted ManuscriptNovember 14, 2011
- Received: August 12, 2011
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