المؤلفون: Paulikat M; Computational Biomedicine (IAS-5/INM-9), Forschungszentrum Jülich GmbH, 52428Jülich, Germany., Vitone D; Department of Chemistry, University of Bari 'Aldo Moro', 70125Bari, Italy., Schackert FK; Computational Biomedicine (IAS-5/INM-9), Forschungszentrum Jülich GmbH, 52428Jülich, Germany.; Department of Physics, RWTH Aachen University, 52062Aachen, Germany., Schuth N; Department of Chemistry, Center for Research and Advanced Studies (Cinvestav), 07360Mexico City, Mexico., Barbanente A; Department of Chemistry, University of Bari 'Aldo Moro', 70125Bari, Italy., Piccini G; Euler Institute, Università Della Svizzera Italiana, 6962Lugano, Switzerland., Ippoliti E; Computational Biomedicine (IAS-5/INM-9), Forschungszentrum Jülich GmbH, 52428Jülich, Germany., Rossetti G; Computational Biomedicine (IAS-5/INM-9), Forschungszentrum Jülich GmbH, 52428Jülich, Germany.; Jülich Supercomputing Centre (JSC), Forschungszentrum Jülich GmbH, 52428Jülich, Germany.; Department of Neurology, RWTH Aachen University, 52062Aachen, Germany., Clark AH; Paul Scherrer Institute, 5232Villigen, Switzerland., Nachtegaal M; Paul Scherrer Institute, 5232Villigen, Switzerland., Haumann M; Department of Physics, Freie Universität Berlin, 14195Berlin, Germany., Dau H; Department of Physics, Freie Universität Berlin, 14195Berlin, Germany., Carloni P; Computational Biomedicine (IAS-5/INM-9), Forschungszentrum Jülich GmbH, 52428Jülich, Germany.; Department of Physics, RWTH Aachen University, 52062Aachen, Germany., Geremia S; Department of Chemical and Pharmaceutical Sciences, University of Trieste, 34127Trieste, Italy., De Zorzi R; Department of Chemical and Pharmaceutical Sciences, University of Trieste, 34127Trieste, Italy., Quintanar L; Department of Chemistry, Center for Research and Advanced Studies (Cinvestav), 07360Mexico City, Mexico., Arnesano F; Department of Chemistry, University of Bari 'Aldo Moro', 70125Bari, Italy.

المصدر: Journal of chemical information and modeling [J Chem Inf Model] 2023 Jan 09; Vol. 63 (1), pp. 161-172. Date of Electronic Publication: 2022 Dec 05.

نوع المنشور: Journal Article; Research Support, Non-U.S. Gov't

بيانات الدورية: Publisher: American Chemical Society Country of Publication: United States NLM ID: 101230060 Publication Model: Print-Electronic Cited Medium: Internet ISSN: 1549-960X (Electronic) Linking ISSN: 15499596 NLM ISO Abbreviation: J Chem Inf Model Subsets: MEDLINE

مواضيع طبية MeSH: COVID-19* , Coordination Complexes*, Humans ; Chloroquine/pharmacology ; Chloroquine/chemistry ; Molecular Dynamics Simulation ; Zinc/chemistry ; Chlorides ; COVID-19 Drug Treatment ; SARS-CoV-2 ; Metals