Minimization-Aware Recursive K*: A Novel, Provable Algorithm that Accelerates Ensemble-Based Protein Design and Provably Approximates the Energy Landscape
JOURNAL OF COMPUTATIONAL BIOLOGY, pp. 550.0-564, 2020.
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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