ArticleChemical science2021
Inhibitor binding influences the protonation states of histidines in SARS-CoV-2 main protease.
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Article in Chemical science, 2021. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 36 papers.
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0cells of the map it votes in
36citing papers in PubMed
6.9field-weighted citation impact, top 2% of its field
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The abstract states no effect estimate the extractor could read, or names no intervention and outcome on the map, so this paper lights no cell and moves no belief. It is still indexed, cited and linked below.
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Who cites it
36 citing papers in PubMed, 58 citations in OpenAlex.
- Absolute Binding Free Energy Calculations between the SARS-CoV-2 Main Protease and 130 Drug Leads Using Implicit Ligand Theory.Journal of chemical information and modeling · 2026Article
- Evaluating the protonation state of the catalytic Cys25 in cruzain cysteine protease: A target for Chagas disease.Protein science : a publication of the Protein Society · 2025Article
- Prediction of enzyme inhibition (ICJournal of molecular modeling · 2025Article
- Mechanistic Insights into Nitrile and Alkyne Covalent Inhibitors of the SARS-CoV-2 Main Protease.ACS catalysis · 2025Article
- Boosting immunity: synergistic antiviral effects of luteolin, vitamin C, magnesium and zinc against SARS-CoV-2 3CLpro.Bioscience reports · 2024Article
- Prediction of Binding Pose and Affinity of Nelfinavir, a SARS-CoV-2 Main Protease Repositioned Drug, by Combining Docking, Molecular Dynamics, and Fragment Molecular Orbital Calculations.The journal of physical chemistry. B · 2024Article
- A potential allosteric inhibitor of SARS-CoV-2 main protease (MFrontiers in molecular biosciences · 2024Article
- Structural insights into the modulation of coronavirus spike tilting and infectivity by hinge glycans.Nature communications · 2023Article
- The H163A mutation unravels an oxidized conformation of the SARS-CoV-2 main protease.Nature communications · 2023Article
- Comparative Performance of High-Throughput Methods for Protein pJournal of chemical information and modeling · 2023Article
- Integrative Approach to Dissect the Drug Resistance Mechanism of the H172Y Mutation of SARS-CoV-2 Main Protease.Journal of chemical information and modeling · 2023Article
- An Integrative Approach to Dissect the Drug Resistance Mechanism of the H172Y Mutation of SARS-CoV-2 Main Protease.bioRxiv : the preprint server for biology · 2023Article
- Methodology-Centered Review of Molecular Modeling, Simulation, and Prediction of SARS-CoV-2.Chemical reviews · 2022Review
- Crystal structure of SARS-CoV 3C-like protease with baicalein.Biochemical and biophysical research communications · 2022Article
- Key dimer interface residues impact the catalytic activity of 3CLpro, the main protease of SARS-CoV-2.The Journal of biological chemistry · 2022Article
- Multiple protonation states in ligand-free SARS-CoV-2 main protease revealed by large-scale quantum molecular dynamics simulations.Chemical physics letters · 2022Article
- Hit Expansion of a Noncovalent SARS-CoV-2 Main Protease Inhibitor.ACS pharmacology & translational science · 2022Article
- Fullerenes against COVID-19: Repurposing CMolecules (Basel, Switzerland) · 2022Article
- SARS-COV-2 MJournal of biomolecular structure & dynamics · 2022Article
- Energy landscape of the SARS-CoV-2 reveals extensive conformational heterogeneity.Current research in structural biology · 2022Article
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Authors and funding
19 authors at 6 institutions in 3 countries.
Anna PavlovaSchool of Physics, Georgia Institute of Technology Atlanta GA 30332 USA gumbart@physics.gatech.edu.ORCID https://orcid.org/0000-0002-6527-944X
Diane L LynchSchool of Physics, Georgia Institute of Technology Atlanta GA 30332 USA gumbart@physics.gatech.edu.
Isabella DaidoneDepartment of Physical and Chemical Sciences, University of L'Aquila I-67010 L'Aquila Italy.ORCID https://orcid.org/0000-0001-8970-8408
Laura Zanetti-PolziCNR Institute of Nanoscience I-41125 Modena Italy.ORCID https://orcid.org/0000-0002-2550-4796
Micholas Dean SmithDepartment of Biochemistry, Molecular and Cellular Biology, The University of Tennessee 309 Ken and Blaire Mossman Bldg. 1311 Cumberland Avenue Knoxville TN 37996 USA.
Chris ChipotUniversité de Lorraine, UMR 7019, Laboratoire International Associé CNRS and University of Illinois at Urbana-Champaign Vandoeuvre-lès-Nancy F-54500 France.
Daniel W KnellerNeutron Scattering Division, Oak Ridge National Laboratory 1 Bethel Valley Rd Oak Ridge TN 37831 USA.ORCID https://orcid.org/0000-0002-5416-5789
Andrey KovalevskyNeutron Scattering Division, Oak Ridge National Laboratory 1 Bethel Valley Rd Oak Ridge TN 37831 USA.ORCID https://orcid.org/0000-0003-4459-9142
Leighton CoatesNeutron Scattering Division, Oak Ridge National Laboratory 1 Bethel Valley Rd Oak Ridge TN 37831 USA.ORCID https://orcid.org/0000-0003-2342-049X
Andrei A GolosovComputer-Aided Drug Discovery, Global Discovery Chemistry, Novartis Institutes for BioMedical Research 181 Massachusetts Avenue Cambridge Massachusetts 02139 USA.
Callum J DicksonComputer-Aided Drug Discovery, Global Discovery Chemistry, Novartis Institutes for BioMedical Research 181 Massachusetts Avenue Cambridge Massachusetts 02139 USA.
Camilo Velez-VegaComputer-Aided Drug Discovery, Global Discovery Chemistry, Novartis Institutes for BioMedical Research 181 Massachusetts Avenue Cambridge Massachusetts 02139 USA.
José S DucaComputer-Aided Drug Discovery, Global Discovery Chemistry, Novartis Institutes for BioMedical Research 181 Massachusetts Avenue Cambridge Massachusetts 02139 USA.
Josh V VermaasNational Center for Computational Sciences, Oak Ridge National Laboratory Oak Ridge TN 37831 USA.ORCID https://orcid.org/0000-0003-3139-6469
Yui Tik PangSchool of Physics, Georgia Institute of Technology Atlanta GA 30332 USA gumbart@physics.gatech.edu.ORCID https://orcid.org/0000-0003-4843-4468
Atanu AcharyaSchool of Physics, Georgia Institute of Technology Atlanta GA 30332 USA gumbart@physics.gatech.edu.ORCID https://orcid.org/0000-0002-6960-7789
Jerry M ParksUT/ORNL Center for Molecular Biophysics, Biosciences Division, Oak Ridge National Laboratory TN 37831 USA.ORCID https://orcid.org/0000-0002-3103-9333
Jeremy C SmithDepartment of Biochemistry, Molecular and Cellular Biology, The University of Tennessee 309 Ken and Blaire Mossman Bldg. 1311 Cumberland Avenue Knoxville TN 37996 USA.
James C GumbartSchool of Physics, Georgia Institute of Technology Atlanta GA 30332 USA gumbart@physics.gatech.edu.ORCID https://orcid.org/0000-0002-1510-7842
Oak Ridge National Laboratory · USGeorgia Institute of Technology · USCentre National de la Recherche Scientifique · FRIstituto Nanoscienze · ITUniversity of L'Aquila · ITUniversity of Tennessee at Knoxville · US
Funding
Altering Hepatitis B Virus assembly through pharmacological interventionR01AI148740 · NIAID · GEORGIA INSTITUTE OF TECHNOLOGY · PI GUMBART, JAMES C. · 2020 to 2024
$2.0MNIAID NIH HHS R01 AI148740
Abstract
The main protease (M
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Read under generation 80e0d062 · epoch 390. Bibliography from PubMed, PubMed Central and OpenAlex; grants from NIH RePORTER; trial links from ClinicalTrials.gov; estimates, votes and beliefs from the OpenQuestion graph.