Novel, provable algorithms for efficient ensemble-based computational protein design and their application to the redesign of the c-Raf-RBD:KRas protein-protein interface.
PLOS COMPUTATIONAL BIOLOGY, 2020.
The K* algorithm provably approximates partition functions for a set of states (e.g., protein, ligand, and protein-ligand complex) to a user-specified accuracy epsilon. Often, reaching an epsilon-approximation for a particular set of partition functions takes a prohibitive amount of time and space. To alleviate some of this cost, we intro...More
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