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

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作者： Kyle C,Kihn ^[1] ; Olivia,Purdy ^[1] ; Vincent,Lowe ^[1] ; Lenka,Slachtova ^[2] ; Ally K,Smith ^[1] ; Paul,Shapiro ^[1] ; Daniel J,Deredge ^[1]

作者单位： Department of Pharmaceutical Sciences, School of Pharmacy, University of Maryland, Baltimore, Maryland 21201, United States. ^[1] Institute of Biology and Medical Genetics, First Faculty of Medicine, Charles University in Prague, Prague 116 36, Czech Republic. ^[2]

关键词 Computational Docking ERK2 FosAKP HDX-MS HDXer Hydrogen?Deuterium Exchange Maximum Entropy Reweighting Molecular Dynamics Simulations Protein?Ligand Modeling Protein?Small Molecule Interactions Structure Based Drug Design

主题词配体(Ligands);分子动力学模拟(Molecular Dynamics Simulation);蛋白质类(Proteins);蛋白质结合(Protein Binding);结合部位(Binding Sites);蛋白质构象(Protein Conformation)

DOI 10.1021/jasms.4c00202

PMID 39254669

发布时间 2024-11-06

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