MKGilsonAnnuRevBiophysBiomolStruct2007a

From AlchemistryWiki
Jump to navigation Jump to search


M. K. Gilison, H. Zhou. "Calculation of Protein-Ligand Binding Affinities". Annu. Rev. Biophys. Biomol. Struct., 36: 21-42 (2007) DOI

This is a nice quick overview of basically what force field-based simulations do, how they can be used to study binding, and a quick survey of some of the relevant methods and key papers. It even includes some theoretical foundation in terms of equations connecting the different approaches, and includes remarks on alchemical methods, docking, MM-PBSA, and others.