UMass Chan AffiliationsProgram in Bioinformatics and Integrative Biology
Department of Biochemistry and Molecular Pharmacology
Biochemistry, Biophysics, and Structural Biology
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AbstractWe present an energy function for predicting binding free energies of protein-protein complexes, using the three-dimensional structures of the complex and unbound proteins as input. Our function is a linear combination of nine terms and achieves a correlation coefficient of 0.63 with experimental measurements when tested on a benchmark of 144 complexes using leave-one-out cross validation. Although we systematically tested both atomic and residue-based scoring functions, the selected function is dominated by residue-based terms. Our function is stable for subsets of the benchmark stratified by experimental pH and extent of conformational change upon complex formation, with correlation coefficients ranging from 0.61 to 0.66.
SourceProtein Sci. 2012 Mar;21(3):396-404. doi: 10.1002/pro.2027. Epub 2012 Feb 2. Link to article on publisher's site
Permanent Link to this Itemhttp://hdl.handle.net/20.500.14038/25867
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