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.

Anna U Lowegard
Anna U Lowegard
Marcel S Frenkel
Marcel S Frenkel
Graham T Holt
Graham T Holt
Adegoke A Ojewole
Adegoke A Ojewole

PLOS COMPUTATIONAL BIOLOGY, 2020.

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Abstract:

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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