Toward Unveiling Putative Binding Sites of Interleukin-33: Insights from Mixed-Solvent Molecular Dynamics Simulations of the Interleukin-1 Family.

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作者： Tan Thanh,Mai ^[1] ; Thua-Phong,Lam ^[2] ; Long-Hung Dinh,Pham ^[3] ; Kim-Hung,Nguyen ^[4] ; Quoc-Thai,Nguyen ^[4] ; Minh-Tri,Le ^[5] ; Khac-Minh,Thai ^[1]

作者单位： Department of Medicinal Chemistry, Faculty of Pharmacy, University of Medicine and Pharmacy at Ho Chi Minh City, Ho Chi Minh City 700000, Vietnam. ^[1] Department of Medicinal Chemistry, Faculty of Pharmacy, University of Medicine and Pharmacy at Ho Chi Minh City, Ho Chi Minh City 700000, Vietnam.;Department of Cell and Molecular Biology, Uppsala University, Uppsala 75124, Sweden. ^[2] Department of Medicinal Chemistry, Faculty of Pharmacy, University of Medicine and Pharmacy at Ho Chi Minh City, Ho Chi Minh City 700000, Vietnam.;Department of Chemistry, Imperial College London, London W12 0BZ, United Kingdom. ^[3] Department of Biochemistry, Faculty of Pharmacy, University of Medicine and Pharmacy at Ho Chi Minh City, Ho Chi Minh City 700000, Vietnam. ^[4] Department of Medicinal Chemistry, Faculty of Pharmacy, University of Medicine and Pharmacy at Ho Chi Minh City, Ho Chi Minh City 700000, Vietnam.;University of Health Sciences, Vietnam National University Ho Chi Minh City, Ho Chi Minh City 700000, Vietnam.;Research Center for Discovery and Development of Healthcare Products, Vietnam National University Ho Chi Minh City, Ho Chi Minh City 700000, Vietnam. ^[5]

主题词分子动力学模拟(Molecular Dynamics Simulation);结合部位(Binding Sites);溶剂(Solvents);人类(Humans);白细胞介素1(Interleukin-1);蛋白质结合(Protein Binding)

DOI 10.1021/acs.jpcb.4c03057

PMID 39178050

发布时间 2024-10-25

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