Unraveling the allosteric inhibition mechanism of PARP-1 CAT and the D766/770A mutation effects via Gaussian accelerated molecular dynamics and Markov state model - researchr publication

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Qianqian Wang, Mingyu Zhang, Aohan Li, Xiaojun Yao, Yingqing Chen. Unraveling the allosteric inhibition mechanism of PARP-1 CAT and the D766/770A mutation effects via Gaussian accelerated molecular dynamics and Markov state model. Comp. in Bio. and Med., 168:107682, January 2024. [doi]

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