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J Chem Theory Comput. 2011 Dec 13;7(12):3859-3865. Epub 2011 Nov 14.

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, USA.


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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