Royal Society of Chemistry, Chemical Science, 1(12), p. 464-476, 2021
DOI: 10.1039/d0sc05131d
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Using reversed allosteric communication, we performed MD simulations, MSMs, and mutagenesis experiments, to discover allosteric sites. It reproduced the known allosteric site for MDL-801 on Sirt6 and uncovered a novel cryptic allosteric Pocket X.