Assessing Metadynamics and Docking for Absolute Binding Free Energy Calculations Using Severe Acute Respiratory Syndrome Coronavirus 2 Main Protease Inhibitors.
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| Title: | Assessing Metadynamics and Docking for Absolute Binding Free Energy Calculations Using Severe Acute Respiratory Syndrome Coronavirus 2 Main Protease Inhibitors. |
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| Authors: | Saar A; Department of Chemistry, Yale University, New Haven, Connecticut 06520-8107, United States., Ghahremanpour MM; Department of Chemistry, Yale University, New Haven, Connecticut 06520-8107, United States., Tirado-Rives J; Department of Chemistry, Yale University, New Haven, Connecticut 06520-8107, United States., Jorgensen WL; Department of Chemistry, Yale University, New Haven, Connecticut 06520-8107, United States. |
| Source: | Journal of chemical information and modeling [J Chem Inf Model] 2023 Nov 27; Vol. 63 (22), pp. 7210-7218. Date of Electronic Publication: 2023 Nov 07. |
| Publication Type: | Journal Article; Research Support, Non-U.S. Gov't; Research Support, N.I.H., Extramural |
| Journal Info: | 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 |
| Database: | MEDLINE Ultimate |
| ISSN: | 1549-960X |
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| DOI: | 10.1021/acs.jcim.3c01453 |
