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000904539 1001_ $$00000-0003-2017-8431$$aAnsari, Narjes$$b0
000904539 245__ $$aWater-Triggered, Irreversible Conformational Change of SARS-CoV-2 Main Protease on Passing from the Solid State to Aqueous Solution
000904539 260__ $$aWashington, DC$$bAmerican Chemical Society$$c2021
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000904539 520__ $$aThe main protease from SARS-CoV-2 is a homodimer. Yet, a recent 0.1-ms-long molecular dynamics simulation performed by D. E. Shaw’s research group shows that it readily undergoes a symmetry-breaking event on passing from the solid state to aqueous solution. As a result, the subunits present distinct conformations of the binding pocket. By analyzing this long simulation, we uncover a previously unrecognized role of water molecules in triggering the transition. Interestingly, each subunit presents a different collection of long-lived water molecules. Enhanced sampling simulations performed here, along with machine learning approaches, further establish that the transition to the asymmetric state is essentially irreversible.
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000904539 7001_ $$00000-0001-5126-8996$$aRizzi, Valerio$$b1
000904539 7001_ $$0P:(DE-Juel1)145614$$aCarloni, Paolo$$b2
000904539 7001_ $$0P:(DE-HGF)0$$aParrinello, Michele$$b3$$eCorresponding author
000904539 773__ $$0PERI:(DE-600)1472210-0$$a10.1021/jacs.1c05301$$gVol. 143, no. 33, p. 12930 - 12934$$n33$$p12930 - 12934$$tJournal of the American Chemical Society$$v143$$x0002-7863$$y2021
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