View in EDS

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.

Saved in:
Bibliographic Details
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.
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
Description
ISSN:1549-960X
DOI:10.1021/acs.jcim.4c01985