Massively parallel free energy calculations for in silico affinity maturation of designed miniproteins
Dylan Novack, Si Zhang, Vincent A. Voelz
This study uses free energy calculations to predict affinity maturation of miniproteins, finding that simulation methods can classify mutations but are less accurate than Flex ddG Rosetta.
Journal of Chemical Theory and Computation · Aug 16, 2025Peer-reviewedBiophysics