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MMGBSA Study Group
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Greenidge2012MM/GBSA_cv #20

Open cramg opened 3 years ago

cramg commented 3 years ago

Greenidge, Paulette A, Christian Kramer, Jean-Christophe Mozziconacci, and Romain M Wolf. “MM/GBSA Binding Energy Prediction on the PDBbind Data Set: Successes, Failures, and Directions for Further Improvement.” Journal of Chemical Information and Modeling 53, no. 1 (2012): 201–9.

cramg commented 3 years ago

From a large protein database, with no general relation between them, the authors evaluated the binding energy prediction using a MM/GBSA model, also called VSGB 2.0 model. This method consist in using an OPLS force field for the MM calculation and a variable dielectric solvent Generalized Born (VS-SGB) approach. With just crystallographic structures as starting point, they found that the best results were obtained with no explicit water and ligand strained energy through single-point calculations with no entropic considerations.