Modeling the native ensemble of PhuS using enhanced sampling MD and HDX-ensemble reweighting.

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作者： Kyle C,Kihn ^[1] ; Tyree,Wilson ^[1] ; Ally K,Smith ^[1] ; Richard T,Bradshaw ^[2] ; Patrick L,Wintrode ^[1] ; Lucy R,Forrest ^[3] ; Angela,Wilks ^[1] ; Daniel J,Deredge ^[4]

作者单位： Department of Pharmaceutical Sciences, School of Pharmacy, University of Maryland, Baltimore, Maryland. ^[1] Department of Chemistry, King's College London, London, United Kingdom. ^[2] Computational Structural Biology Section, National Institute of Neurological Disorders and Stroke, National Institutes of Health, Bethesda, Maryland. ^[3] Department of Pharmaceutical Sciences, School of Pharmacy, University of Maryland, Baltimore, Maryland. Electronic address: dderedge@rx.umaryland.edu. ^[4]

主题词细菌蛋白质类(Bacterial Proteins);血红素(Heme);血红素氧化酶(脱环)(Heme Oxygenase (Decyclizing));蛋白质构象(Protein Conformation);铜绿假单胞菌(Pseudomonas aeruginosa)

DOI 10.1016/j.bpj.2021.11.010

PMID 34767787

发布时间 2024-06-16

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