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 |
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