Inhibitor binding influences the protonation states of histidines in SARS-CoV-2 main protease.
Saved in:
| 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 |
Be the first to leave a comment!
