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 |
| FullText | Text: Availability: 0 |
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| Header | DbId: mdl DbLabel: MEDLINE Ultimate An: 37934762 AccessLevel: 2 PubType: Academic Journal PubTypeId: academicJournal PreciseRelevancyScore: 0 |
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| Items | – Name: Title Label: Title Group: Ti Data: Assessing Metadynamics and Docking for Absolute Binding Free Energy Calculations Using Severe Acute Respiratory Syndrome Coronavirus 2 Main Protease Inhibitors. – Name: Author Label: Authors Group: Au Data: <searchLink fieldCode="AU" term="%22Saar+A%22">Saar A</searchLink>; Department of Chemistry, Yale University, New Haven, Connecticut 06520-8107, United States.<br /><searchLink fieldCode="AU" term="%22Ghahremanpour+MM%22">Ghahremanpour MM</searchLink>; Department of Chemistry, Yale University, New Haven, Connecticut 06520-8107, United States.<br /><searchLink fieldCode="AU" term="%22Tirado-Rives+J%22">Tirado-Rives J</searchLink>; Department of Chemistry, Yale University, New Haven, Connecticut 06520-8107, United States.<br /><searchLink fieldCode="AU" term="%22Jorgensen+WL%22">Jorgensen WL</searchLink>; Department of Chemistry, Yale University, New Haven, Connecticut 06520-8107, United States. – Name: TitleSource Label: Source Group: Src Data: <searchLink fieldCode="JN" term="%22101230060%22">Journal of chemical information and modeling</searchLink> [J Chem Inf Model] 2023 Nov 27; Vol. 63 (22), pp. 7210-7218. <i>Date of Electronic Publication: </i>2023 Nov 07. – Name: TypePub Label: Publication Type Group: TypPub Data: Journal Article; Research Support, Non-U.S. Gov't; Research Support, N.I.H., Extramural – Name: TitleSource Label: Journal Info Group: Src Data: <i>Publisher: </i><searchLink fieldCode="PB" term="%22American+Chemical+Society%22">American Chemical Society </searchLink><i>Country of Publication: </i>United States <i>NLM ID: </i>101230060 <i>Publication Model: </i>Print-Electronic <i>Cited Medium: </i>Internet <i>ISSN: </i>1549-960X (Electronic) <i>Linking ISSN: </i><searchLink fieldCode="IS" term="%2215499596%22">15499596 </searchLink><i>NLM ISO Abbreviation: </i>J Chem Inf Model <i>Subsets: </i>MEDLINE |
| PLink | https://search.ebscohost.com/login.aspx?direct=true&site=eds-live&db=mdl&AN=37934762 |
| RecordInfo | BibRecord: BibEntity: Identifiers: – Type: doi Value: 10.1021/acs.jcim.3c01453 Languages: – Code: eng Text: English PhysicalDescription: Pagination: StartPage: 7210 Titles: – TitleFull: Assessing Metadynamics and Docking for Absolute Binding Free Energy Calculations Using Severe Acute Respiratory Syndrome Coronavirus 2 Main Protease Inhibitors. Type: main BibRelationships: HasContributorRelationships: – PersonEntity: Name: NameFull: Saar A – PersonEntity: Name: NameFull: Ghahremanpour MM – PersonEntity: Name: NameFull: Tirado-Rives J – PersonEntity: Name: NameFull: Jorgensen WL IsPartOfRelationships: – BibEntity: Dates: – D: 27 M: 11 Text: 2023 Nov 27 Type: published Y: 2023 Identifiers: – Type: issn-electronic Value: 1549-960X Numbering: – Type: volume Value: 63 – Type: issue Value: 22 Titles: – TitleFull: Journal of chemical information and modeling Type: main |
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