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
Adegoke A. Ojewole
Adegoke A. Ojewole
Graham T. Holt
Graham T. Holt
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Abstract:

The * algorithm provably approximates partition functions for a set of states (e.g., protein, ligand, and protein-ligand complex) to a user-specified accuracy . Often, reaching an -approximation for a particular set of partition functions takes a prohibitive amount of time and space. To alleviate some of this cost, we introduce two algori...More

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