Flex ddG: Rosetta ensemble-based estimation of changes in protein-protein binding affinity upon mutation
K. A. Barlow, S. O Conchuir, S. Thompson, P. Suresh, J. E. Lucas, M. Heinonen, T. Kortemme
The paper introduces flex ddG, a method using Rosetta to estimate binding affinity changes upon mutation by sampling conformational diversity, and shows it outperforms existing methods in several mutation types.
bioRxiv · Nov 17, 2017Biophysics