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Catalytic H/D exchange of (hetero)arenes with early-late polyhydride heterobimetallic complexes: impact of transition metal pairs.
Dalton Trans
January 2025
Laboratory of Catalysis, Polymerization, Processes and Materials (CP2 M UMR 5128), CNRS, Universite Claude Bernard Lyon 1, CPE-Lyon, Institut de Chimie de Lyon, 43 Bd du 11 Novembre 1918, F-69616 Villeurbanne, France.
Metal-catalyzed hydrogen isotope exchange (HIE) has become a valuable method for incorporating deuterium and tritium into organic molecules, with applications in a wide range of scientific fields. This study explores the role of transition metal cooperativity in enhancing catalytic hydrogen/deuterium (H/D) exchange using early-late heterobimetallic polyhydride (ELHB) complexes. A series of four ELHB complexes, of general formula [M(CHBu)(H)M'Cp*], combining early transition metals (M = Hf, Ta) with late metals (M' = Ir, Os), were synthesized and evaluated for their catalytic activity in HIE of (hetero)arenes.
View Article and Find Full Text PDFStructure Characterization of a Disordered Peptide Using In-Droplet Hydrogen/Deuterium Exchange Mass Spectrometry and Molecular Dynamics.
ACS Phys Chem Au
January 2025
Department of Chemistry, West Virginia University, Morgantown, West Virginia 26506, United States.
In-droplet hydrogen/deuterium exchange (HDX)-mass spectrometry (MS) experiments have been conducted for peptides of highly varied conformational type. A new model is presented that combines the use of protection factors (PF) from molecular dynamics (MD) simulations with intrinsic HDX rates ( ) to obtain a structure-to-reactivity calibration curve. Using the model, the relationship of peptide structural flexibility and HDX reactivity for different peptides is elucidated.
View Article and Find Full Text PDFNumSimEX: A method using EXX hydrogen exchange mass spectrometry to map the energetics of protein folding landscapes.
Protein Sci
February 2025
Amherst College, Amherst, Massachusetts, USA.
Hydrogen exchange mass spectrometry (HXMS) is a powerful tool to understand protein folding pathways and energetics. However, HXMS experiments to date have used exchange conditions termed EX1 or EX2 which limit the information that can be gained compared to the more general EXX exchange regime. If EXX behavior could be understood and analyzed, a single HXMS timecourse on an intact protein could fully map its folding landscape without requiring denaturation.
View Article and Find Full Text PDFHijacking of plasminogen by dengue virus: The kringle-4 and -5 domains of plasminogen binds synergistically to the domain I of envelope protein.
Protein Sci
February 2025
Department of Biological Sciences, National University of Singapore, Singapore.
Dengue fever is a serious health issue, particularly in tropical countries like Singapore. We have previously found that dengue virus (DENV) recruits human plasmin in blood meal to enhance the permeability of the mosquito midgut for infection. Here, using biolayer interferometry, we found that neither kringle-4 nor kringle-5 plasmin domains alone binds well to dengue virus.
View Article and Find Full Text PDFRigorous Analysis of Multimodal HDX-MS Spectra.
J Am Soc Mass Spectrom
January 2025
Department of Medicinal Chemistry, University of Washington, Seattle, Washington 98195, United States.
An inherent strength of hydrogen/deuterium exchange coupled to mass spectrometry (HDX-MS) is its ability to detect the presence of multiple conformational states of a protein, which often manifest as multimodal isotopic envelopes. However, the statistical considerations for accurate analysis of multimodal spectra have yet to be established. Here we outline an unrestrained binomial distribution fitting approach with the corresponding statistical tests to accurately detect and, when possible, deconvolute isotopic distributions that contain multiple subpopulations.
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