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@ARTICLE{Ansari:904539,
      author       = {Ansari, Narjes and Rizzi, Valerio and Carloni, Paolo and
                      Parrinello, Michele},
      title        = {{W}ater-{T}riggered, {I}rreversible {C}onformational
                      {C}hange of {SARS}-{C}o{V}-2 {M}ain {P}rotease on {P}assing
                      from the {S}olid {S}tate to {A}queous {S}olution},
      journal      = {Journal of the American Chemical Society},
      volume       = {143},
      number       = {33},
      issn         = {0002-7863},
      address      = {Washington, DC},
      publisher    = {American Chemical Society},
      reportid     = {FZJ-2021-06109},
      pages        = {12930 - 12934},
      year         = {2021},
      abstract     = {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.},
      cin          = {IAS-5 / INM-9},
      ddc          = {540},
      cid          = {I:(DE-Juel1)IAS-5-20120330 / I:(DE-Juel1)INM-9-20140121},
      pnm          = {5241 - Molecular Information Processing in Cellular Systems
                      (POF4-524)},
      pid          = {G:(DE-HGF)POF4-5241},
      typ          = {PUB:(DE-HGF)16},
      pubmed       = {pmid:34398611},
      UT           = {WOS:000691789500005},
      doi          = {10.1021/jacs.1c05301},
      url          = {https://juser.fz-juelich.de/record/904539},
}