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Structural dynamics of COVID-19 main protease

Ashkan Shekaari,Mahmoud Jafari

Journal of Molecular Structure（2021）

Cited 3|Views1
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Abstract
•Investigating activity and internal structural dynamics of COVID-19 main protease.•Applying all-atom molecular dynamics simulations.•Applying temperature quench signals and the normal-mode analysis.•Examining temperature auto-correlation function and quench echoes.•Estimating dephasing time (150 fs), revealing structural stiffness of COVID-19 Mpro.
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Key words
COVID-19 main protease,Internal dynamics,Normal modes
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