Neglected but not Forgotten: Current Trends and Limitations in Dengue Antiviral Research

Autor: Chua Jv, Gutiérrez-Barbosa H, Obi Jo, Deredge Dj

Dengue is the most prevalent arthropod-borne disease globally and affects approximately 2.5 billion people living in over 100 countries. The increasing geographic expansion of Aedes aegypti mosquitoes which transmit the virus has made dengue fever a

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::d9d2e2332d6b8c0f6fabc343836c7f13

Integration of Hydrogen-Deuterium Exchange Mass Spectrometry with Molecular Dynamics Simulations and Ensemble Reweighting Enables High Resolution Protein-Ligand Modeling.

Autor: Kihn KC; Department of Pharmaceutical Sciences, School of Pharmacy, University of Maryland, Baltimore, Maryland 21201, United States., Purdy O; Department of Pharmaceutical Sciences, School of Pharmacy, University of Maryland, Baltimore, Maryland 21201, United States., Lowe V; Department of Pharmaceutical Sciences, School of Pharmacy, University of Maryland, Baltimore, Maryland 21201, United States., Slachtova L; Institute of Biology and Medical Genetics, First Faculty of Medicine, Charles University in Prague, Prague 116 36, Czech Republic., Smith AK; Department of Pharmaceutical Sciences, School of Pharmacy, University of Maryland, Baltimore, Maryland 21201, United States., Shapiro P; Department of Pharmaceutical Sciences, School of Pharmacy, University of Maryland, Baltimore, Maryland 21201, United States., Deredge DJ; Department of Pharmaceutical Sciences, School of Pharmacy, University of Maryland, Baltimore, Maryland 21201, United States.

Publikováno v: Journal of the American Society for Mass Spectrometry [J Am Soc Mass Spectrom] 2024 Nov 06; Vol. 35 (11), pp. 2714-2728. Date of Electronic Publication: 2024 Sep 10.

Coupling of zinc and GTP binding drives G-domain folding in Acinetobacter baumannii ZigA.

Autor: Osterberg MK; Department of Chemistry, Indiana University, Bloomington, Indiana., Smith AK; Department of Pharmaceutical Sciences, University of Maryland School of Pharmacy, Baltimore, Maryland., Campbell C; Department of Pharmaceutical Sciences, Wayne State University, Detroit, Michigan., Deredge DJ; Department of Pharmaceutical Sciences, University of Maryland School of Pharmacy, Baltimore, Maryland., Stemmler TL; Department of Pharmaceutical Sciences, Wayne State University, Detroit, Michigan., Giedroc DP; Department of Chemistry, Indiana University, Bloomington, Indiana. Electronic address: giedroc@indiana.edu.

Publikováno v: Biophysical journal [Biophys J] 2024 Apr 16; Vol. 123 (8), pp. 979-991. Date of Electronic Publication: 2024 Mar 08.

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

Autor: Kihn KC; Department of Pharmaceutical Sciences, School of Pharmacy, University of Maryland, Baltimore, Maryland., Wilson T; Department of Pharmaceutical Sciences, School of Pharmacy, University of Maryland, Baltimore, Maryland., Smith AK; Department of Pharmaceutical Sciences, School of Pharmacy, University of Maryland, Baltimore, Maryland., Bradshaw RT; Department of Chemistry, King's College London, London, United Kingdom., Wintrode PL; Department of Pharmaceutical Sciences, School of Pharmacy, University of Maryland, Baltimore, Maryland., Forrest LR; Computational Structural Biology Section, National Institute of Neurological Disorders and Stroke, National Institutes of Health, Bethesda, Maryland., Wilks A; Department of Pharmaceutical Sciences, School of Pharmacy, University of Maryland, Baltimore, Maryland., Deredge DJ; Department of Pharmaceutical Sciences, School of Pharmacy, University of Maryland, Baltimore, Maryland. Electronic address: dderedge@rx.umaryland.edu.

Publikováno v: Biophysical journal [Biophys J] 2021 Dec 07; Vol. 120 (23), pp. 5141-5157. Date of Electronic Publication: 2021 Nov 10.

Interpreting Hydrogen-Deuterium Exchange Experiments with Molecular Simulations: Tutorials and Applications of the HDXer Ensemble Reweighting Software [Article v1.0].

Autor: Lee PS; Computational Structural Biology Section, National Institute of Neurological Disorders and Stroke, National Institutes of Health, Bethesda, MD, USA., Bradshaw RT; Computational Structural Biology Section, National Institute of Neurological Disorders and Stroke, National Institutes of Health, Bethesda, MD, USA., Marinelli F; Theoretical Molecular Biophysics Laboratory, National Heart, Lung, and Blood Institute, National Institutes of Health, Bethesda, MD, USA., Kihn K; Department of Pharmaceutical Sciences, School of Pharmacy, University of Maryland, Baltimore, MD, USA., Smith A; Department of Pharmaceutical Sciences, School of Pharmacy, University of Maryland, Baltimore, MD, USA., Wintrode PL; Department of Pharmaceutical Sciences, School of Pharmacy, University of Maryland, Baltimore, MD, USA., Deredge DJ; Department of Pharmaceutical Sciences, School of Pharmacy, University of Maryland, Baltimore, MD, USA., Faraldo-Gómez JD; Theoretical Molecular Biophysics Laboratory, National Heart, Lung, and Blood Institute, National Institutes of Health, Bethesda, MD, USA., Forrest LR; Computational Structural Biology Section, National Institute of Neurological Disorders and Stroke, National Institutes of Health, Bethesda, MD, USA.

Publikováno v: Living journal of computational molecular science [Living J Comput Mol Sci] 2021; Vol. 3 (1). Date of Electronic Publication: 2022 Jan 26.