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Inhibitor binding influences the protonation states of histidines in SARS-CoV-2 main protease.

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Title: Inhibitor binding influences the protonation states of histidines in SARS-CoV-2 main protease.
Authors: Pavlova A; School of Physics, Georgia Institute of Technology Atlanta GA 30332 USA gumbart@physics.gatech.edu., Lynch DL; School of Physics, Georgia Institute of Technology Atlanta GA 30332 USA gumbart@physics.gatech.edu., Daidone I; Department of Physical and Chemical Sciences, University of L'Aquila I-67010 L'Aquila Italy., Zanetti-Polzi L; CNR Institute of Nanoscience I-41125 Modena Italy., Smith MD; Department of Biochemistry, Molecular and Cellular Biology, The University of Tennessee 309 Ken and Blaire Mossman Bldg. 1311 Cumberland Avenue Knoxville TN 37996 USA., Chipot C; Université de Lorraine, UMR 7019, Laboratoire International Associé CNRS and University of Illinois at Urbana-Champaign Vandoeuvre-lès-Nancy F-54500 France.; Department of Physics, University of Illinois at Urbana-Champaign 1110 West Green Street Urbana IL 61801 USA., Kneller DW; Neutron Scattering Division, Oak Ridge National Laboratory 1 Bethel Valley Rd Oak Ridge TN 37831 USA., Kovalevsky A; Neutron Scattering Division, Oak Ridge National Laboratory 1 Bethel Valley Rd Oak Ridge TN 37831 USA., Coates L; Neutron Scattering Division, Oak Ridge National Laboratory 1 Bethel Valley Rd Oak Ridge TN 37831 USA., Golosov AA; Computer-Aided Drug Discovery, Global Discovery Chemistry, Novartis Institutes for BioMedical Research 181 Massachusetts Avenue Cambridge Massachusetts 02139 USA., Dickson CJ; Computer-Aided Drug Discovery, Global Discovery Chemistry, Novartis Institutes for BioMedical Research 181 Massachusetts Avenue Cambridge Massachusetts 02139 USA., Velez-Vega C; Computer-Aided Drug Discovery, Global Discovery Chemistry, Novartis Institutes for BioMedical Research 181 Massachusetts Avenue Cambridge Massachusetts 02139 USA., Duca JS; Computer-Aided Drug Discovery, Global Discovery Chemistry, Novartis Institutes for BioMedical Research 181 Massachusetts Avenue Cambridge Massachusetts 02139 USA., Vermaas JV; National Center for Computational Sciences, Oak Ridge National Laboratory Oak Ridge TN 37831 USA., Pang YT; School of Physics, Georgia Institute of Technology Atlanta GA 30332 USA gumbart@physics.gatech.edu., Acharya A; School of Physics, Georgia Institute of Technology Atlanta GA 30332 USA gumbart@physics.gatech.edu., Parks JM; UT/ORNL Center for Molecular Biophysics, Biosciences Division, Oak Ridge National Laboratory TN 37831 USA., Smith JC; Department of Biochemistry, Molecular and Cellular Biology, The University of Tennessee 309 Ken and Blaire Mossman Bldg. 1311 Cumberland Avenue Knoxville TN 37996 USA.; UT/ORNL Center for Molecular Biophysics, Biosciences Division, Oak Ridge National Laboratory TN 37831 USA., Gumbart JC; School of Physics, Georgia Institute of Technology Atlanta GA 30332 USA gumbart@physics.gatech.edu.
Source: Chemical science [Chem Sci] 2020 Nov 26; Vol. 12 (4), pp. 1513-1527. Date of Electronic Publication: 2020 Nov 26 (Print Publication: 2021).
Publication Type: Journal Article
Journal Info: Publisher: Royal Society of Chemistry Country of Publication: England NLM ID: 101545951 Publication Model: eCollection Cited Medium: Print ISSN: 2041-6520 (Print) Linking ISSN: 20416520 NLM ISO Abbreviation: Chem Sci Subsets: PubMed not MEDLINE
Database: MEDLINE Ultimate
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  Data: <searchLink fieldCode="AU" term="%22Pavlova+A%22">Pavlova A</searchLink>; School of Physics, Georgia Institute of Technology Atlanta GA 30332 USA gumbart@physics.gatech.edu.<br /><searchLink fieldCode="AU" term="%22Lynch+DL%22">Lynch DL</searchLink>; School of Physics, Georgia Institute of Technology Atlanta GA 30332 USA gumbart@physics.gatech.edu.<br /><searchLink fieldCode="AU" term="%22Daidone+I%22">Daidone I</searchLink>; Department of Physical and Chemical Sciences, University of L'Aquila I-67010 L'Aquila Italy.<br /><searchLink fieldCode="AU" term="%22Zanetti-Polzi+L%22">Zanetti-Polzi L</searchLink>; CNR Institute of Nanoscience I-41125 Modena Italy.<br /><searchLink fieldCode="AU" term="%22Smith+MD%22">Smith MD</searchLink>; Department of Biochemistry, Molecular and Cellular Biology, The University of Tennessee 309 Ken and Blaire Mossman Bldg. 1311 Cumberland Avenue Knoxville TN 37996 USA.<br /><searchLink fieldCode="AU" term="%22Chipot+C%22">Chipot C</searchLink>; Université de Lorraine, UMR 7019, Laboratoire International Associé CNRS and University of Illinois at Urbana-Champaign Vandoeuvre-lès-Nancy F-54500 France.; Department of Physics, University of Illinois at Urbana-Champaign 1110 West Green Street Urbana IL 61801 USA.<br /><searchLink fieldCode="AU" term="%22Kneller+DW%22">Kneller DW</searchLink>; Neutron Scattering Division, Oak Ridge National Laboratory 1 Bethel Valley Rd Oak Ridge TN 37831 USA.<br /><searchLink fieldCode="AU" term="%22Kovalevsky+A%22">Kovalevsky A</searchLink>; Neutron Scattering Division, Oak Ridge National Laboratory 1 Bethel Valley Rd Oak Ridge TN 37831 USA.<br /><searchLink fieldCode="AU" term="%22Coates+L%22">Coates L</searchLink>; Neutron Scattering Division, Oak Ridge National Laboratory 1 Bethel Valley Rd Oak Ridge TN 37831 USA.<br /><searchLink fieldCode="AU" term="%22Golosov+AA%22">Golosov AA</searchLink>; Computer-Aided Drug Discovery, Global Discovery Chemistry, Novartis Institutes for BioMedical Research 181 Massachusetts Avenue Cambridge Massachusetts 02139 USA.<br /><searchLink fieldCode="AU" term="%22Dickson+CJ%22">Dickson CJ</searchLink>; Computer-Aided Drug Discovery, Global Discovery Chemistry, Novartis Institutes for BioMedical Research 181 Massachusetts Avenue Cambridge Massachusetts 02139 USA.<br /><searchLink fieldCode="AU" term="%22Velez-Vega+C%22">Velez-Vega C</searchLink>; Computer-Aided Drug Discovery, Global Discovery Chemistry, Novartis Institutes for BioMedical Research 181 Massachusetts Avenue Cambridge Massachusetts 02139 USA.<br /><searchLink fieldCode="AU" term="%22Duca+JS%22">Duca JS</searchLink>; Computer-Aided Drug Discovery, Global Discovery Chemistry, Novartis Institutes for BioMedical Research 181 Massachusetts Avenue Cambridge Massachusetts 02139 USA.<br /><searchLink fieldCode="AU" term="%22Vermaas+JV%22">Vermaas JV</searchLink>; National Center for Computational Sciences, Oak Ridge National Laboratory Oak Ridge TN 37831 USA.<br /><searchLink fieldCode="AU" term="%22Pang+YT%22">Pang YT</searchLink>; School of Physics, Georgia Institute of Technology Atlanta GA 30332 USA gumbart@physics.gatech.edu.<br /><searchLink fieldCode="AU" term="%22Acharya+A%22">Acharya A</searchLink>; School of Physics, Georgia Institute of Technology Atlanta GA 30332 USA gumbart@physics.gatech.edu.<br /><searchLink fieldCode="AU" term="%22Parks+JM%22">Parks JM</searchLink>; UT/ORNL Center for Molecular Biophysics, Biosciences Division, Oak Ridge National Laboratory TN 37831 USA.<br /><searchLink fieldCode="AU" term="%22Smith+JC%22">Smith JC</searchLink>; Department of Biochemistry, Molecular and Cellular Biology, The University of Tennessee 309 Ken and Blaire Mossman Bldg. 1311 Cumberland Avenue Knoxville TN 37996 USA.; UT/ORNL Center for Molecular Biophysics, Biosciences Division, Oak Ridge National Laboratory TN 37831 USA.<br /><searchLink fieldCode="AU" term="%22Gumbart+JC%22">Gumbart JC</searchLink>; School of Physics, Georgia Institute of Technology Atlanta GA 30332 USA gumbart@physics.gatech.edu.
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  Data: <searchLink fieldCode="JN" term="%22101545951%22">Chemical science</searchLink> [Chem Sci] 2020 Nov 26; Vol. 12 (4), pp. 1513-1527. <i>Date of Electronic Publication: </i>2020 Nov 26 (<i>Print Publication: </i>2021).
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