Probing the Effect of Protein and Inhibitor Conformational Flexibility on the Reaction of Rocelitinib-Like Covalent Inhibitors of Epidermal Growth Factor Receptor. A Quantum Mechanics/Molecular Mechanics Study.
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| Title: | Probing the Effect of Protein and Inhibitor Conformational Flexibility on the Reaction of Rocelitinib-Like Covalent Inhibitors of Epidermal Growth Factor Receptor. A Quantum Mechanics/Molecular Mechanics Study. |
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| Authors: | Kaewkham O; Department of Chemistry & Applied Computational Chemistry Research Unit, School of Science, King Mongkut's Institute of Technology Ladkrabang, Bangkok 10520, Thailand., Gleeson D; Department of Chemistry & Applied Computational Chemistry Research Unit, School of Science, King Mongkut's Institute of Technology Ladkrabang, Bangkok 10520, Thailand., Fukasem P; Department of Biomedical Engineering, School of Engineering, King Mongkut's Institute of Technology Ladkrabang, Bangkok 10520, Thailand., Santatiwongchai J; Department of Chemistry & Applied Computational Chemistry Research Unit, School of Science, King Mongkut's Institute of Technology Ladkrabang, Bangkok 10520, Thailand.; National Nanotechnology Center (NANOTEC), National Science and Technology Development Agency, Pathum Thani 12120, Thailand., Jones DJL; Leicester Cancer Research Centre, University of Leicester, Leicester, LE1 7RH, U.K., Britton RG; Leicester Cancer Research Centre, University of Leicester, Leicester, LE1 7RH, U.K., Gleeson MP; Department of Biomedical Engineering, School of Engineering, King Mongkut's Institute of Technology Ladkrabang, Bangkok 10520, Thailand. |
| Source: | Journal of chemical information and modeling [J Chem Inf Model] 2025 Apr 14; Vol. 65 (7), pp. 3555-3567. Date of Electronic Publication: 2025 Mar 18. |
| Publication Type: | Journal Article |
| 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: 40100083 AccessLevel: 2 PubType: Academic Journal PubTypeId: academicJournal PreciseRelevancyScore: 0 |
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| Items | – Name: Title Label: Title Group: Ti Data: Probing the Effect of Protein and Inhibitor Conformational Flexibility on the Reaction of Rocelitinib-Like Covalent Inhibitors of Epidermal Growth Factor Receptor. A Quantum Mechanics/Molecular Mechanics Study. – Name: Author Label: Authors Group: Au Data: <searchLink fieldCode="AU" term="%22Kaewkham+O%22">Kaewkham O</searchLink>; Department of Chemistry & Applied Computational Chemistry Research Unit, School of Science, King Mongkut's Institute of Technology Ladkrabang, Bangkok 10520, Thailand.<br /><searchLink fieldCode="AU" term="%22Gleeson+D%22">Gleeson D</searchLink>; Department of Chemistry & Applied Computational Chemistry Research Unit, School of Science, King Mongkut's Institute of Technology Ladkrabang, Bangkok 10520, Thailand.<br /><searchLink fieldCode="AU" term="%22Fukasem+P%22">Fukasem P</searchLink>; Department of Biomedical Engineering, School of Engineering, King Mongkut's Institute of Technology Ladkrabang, Bangkok 10520, Thailand.<br /><searchLink fieldCode="AU" term="%22Santatiwongchai+J%22">Santatiwongchai J</searchLink>; Department of Chemistry & Applied Computational Chemistry Research Unit, School of Science, King Mongkut's Institute of Technology Ladkrabang, Bangkok 10520, Thailand.; National Nanotechnology Center (NANOTEC), National Science and Technology Development Agency, Pathum Thani 12120, Thailand.<br /><searchLink fieldCode="AU" term="%22Jones+DJL%22">Jones DJL</searchLink>; Leicester Cancer Research Centre, University of Leicester, Leicester, LE1 7RH, U.K.<br /><searchLink fieldCode="AU" term="%22Britton+RG%22">Britton RG</searchLink>; Leicester Cancer Research Centre, University of Leicester, Leicester, LE1 7RH, U.K.<br /><searchLink fieldCode="AU" term="%22Gleeson+MP%22">Gleeson MP</searchLink>; Department of Biomedical Engineering, School of Engineering, King Mongkut's Institute of Technology Ladkrabang, Bangkok 10520, Thailand. – Name: TitleSource Label: Source Group: Src Data: <searchLink fieldCode="JN" term="%22101230060%22">Journal of chemical information and modeling</searchLink> [J Chem Inf Model] 2025 Apr 14; Vol. 65 (7), pp. 3555-3567. <i>Date of Electronic Publication: </i>2025 Mar 18. – Name: TypePub Label: Publication Type Group: TypPub Data: Journal Article – 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=40100083 |
| RecordInfo | BibRecord: BibEntity: Identifiers: – Type: doi Value: 10.1021/acs.jcim.4c01985 Languages: – Code: eng Text: English PhysicalDescription: Pagination: StartPage: 3555 Titles: – TitleFull: Probing the Effect of Protein and Inhibitor Conformational Flexibility on the Reaction of Rocelitinib-Like Covalent Inhibitors of Epidermal Growth Factor Receptor. A Quantum Mechanics/Molecular Mechanics Study. Type: main BibRelationships: HasContributorRelationships: – PersonEntity: Name: NameFull: Kaewkham O – PersonEntity: Name: NameFull: Gleeson D – PersonEntity: Name: NameFull: Fukasem P – PersonEntity: Name: NameFull: Santatiwongchai J – PersonEntity: Name: NameFull: Jones DJL – PersonEntity: Name: NameFull: Britton RG – PersonEntity: Name: NameFull: Gleeson MP IsPartOfRelationships: – BibEntity: Dates: – D: 14 M: 04 Text: 2025 Apr 14 Type: published Y: 2025 Identifiers: – Type: issn-electronic Value: 1549-960X Numbering: – Type: volume Value: 65 – Type: issue Value: 7 Titles: – TitleFull: Journal of chemical information and modeling Type: main |
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