Could MM-GBSA be accurate enough for calculation of absolute protein/ligand binding free energies?

Author:

Mulakala Chandrika,Viswanadhan Vellarkad N.

Publisher

Elsevier BV

Subject

Materials Chemistry,Computer Graphics and Computer-Aided Design,Physical and Theoretical Chemistry,Spectroscopy

Reference68 articles.

1. Computational evaluation of protein–small molecule binding;Guvench;Curr. Opin. Struct. Biol.,2009

2. Scoring functions and their evaluation methods for protein–ligand docking: recent advances and future directions;Huang;Phys. Chem. Chem. Phys.,2010

3. Calculation of protein–ligand binding affinities;Gilson;Annu. Rev. Biophys. Biomol. Struct.,2007

4. Continuum electrostatics solvent modeling with the generalized Born model;Onufriev,2010

5. Combined molecular mechanical and continuum solvent approach (MM-PBSA/GBSA) to predict ligand binding;Massova;Perspect. Drug Discov. Des.,2000

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