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| Home > Publications database > Water-Triggered, Irreversible Conformational Change of SARS-CoV-2 Main Protease on Passing from the Solid State to Aqueous Solution > print |
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| 024 | 7 | _ | |a 10.1021/jacs.1c05301 |2 doi |
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| 100 | 1 | _ | |a Ansari, Narjes |0 0000-0003-2017-8431 |b 0 |
| 245 | _ | _ | |a Water-Triggered, Irreversible Conformational Change of SARS-CoV-2 Main Protease on Passing from the Solid State to Aqueous Solution |
| 260 | _ | _ | |a Washington, DC |c 2021 |b American Chemical Society |
| 336 | 7 | _ | |a article |2 DRIVER |
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| 520 | _ | _ | |a The 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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| 700 | 1 | _ | |a Rizzi, Valerio |0 0000-0001-5126-8996 |b 1 |
| 700 | 1 | _ | |a Carloni, Paolo |0 P:(DE-Juel1)145614 |b 2 |
| 700 | 1 | _ | |a Parrinello, Michele |0 P:(DE-HGF)0 |b 3 |e Corresponding author |
| 773 | _ | _ | |a 10.1021/jacs.1c05301 |g Vol. 143, no. 33, p. 12930 - 12934 |0 PERI:(DE-600)1472210-0 |n 33 |p 12930 - 12934 |t Journal of the American Chemical Society |v 143 |y 2021 |x 0002-7863 |
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