Elucidating TH301's influence on the torsion angle of CRY1 W399 using replica exchange with solute tempering (REST) molecular dynamics (MD) simulations

Cryptochrome 1 (CRY1) is a protein involved in the circadian clock and associated with various diseases. Targeting CRY1 for drug development requires the discovery of competitive inhibitors that target its FAD binding site through ubiquitination. During the development of compounds to regulate CRY1,...

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Veröffentlicht in:Physical chemistry chemical physics : PCCP 2023-12, Vol.25 (47), p.32648-32655
Hauptverfasser: Cho, Yeongrae, Li, Kexin, Lee, Jin Hyup, Pack, Seung Pil, Cho, Art E
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Sprache:eng
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