Improving MM-GB/SA Scoring through the Application of the Variable Dielectric Model.
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ABSTRACT:
SUBMITTER: Ravindranathan K
PROVIDER: S-EPMC3351111 | biostudies-literature | 2011 Dec
REPOSITORIES: biostudies-literature
Publications
Improving MM-GB/SA Scoring through the Application of the Variable Dielectric Model.
Ravindranathan Krishna K Tirado-Rives Julian J Jorgensen William L WL Guimarães Cristiano R W CR
Journal of chemical theory and computation 20111114 12
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 scorin ...[more]
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