Minimization-Aware Recursive K*: A Novel, Provable Algorithm that Accelerates Ensemble-Based Protein Design and Provably Approximates the Energy Landscape

Jonathan D Jou
Jonathan D Jou
Graham T Holt
Graham T Holt
Anna U Lowegard
Anna U Lowegard

JOURNAL OF COMPUTATIONAL BIOLOGY, pp. 550.0-564, 2020.

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Abstract:

Protein design algorithms that model continuous sidechain flexibility and conformational ensembles better approximate the in vitro and in vivo behavior of proteins. The previous state of the art, iMinDEE-A*-K*, computes provable e-approximations to partition functions of protein states (e.g., bound vs. unbound) by computing provable, admi...More

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