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Ligand-coupled conformational changes in a cyclic nucleotide-gated ion channel revealed by time-resolved transition metal ion FRET.
Elife
December 2024
Department of Physiology and Biophysics, University of Washington, Seattle, United States.
Cyclic nucleotide-binding domain (CNBD) ion channels play crucial roles in cellular-signaling and excitability and are regulated by the direct binding of cyclic adenosine- or guanosine-monophosphate (cAMP, cGMP). However, the precise allosteric mechanism governing channel activation upon ligand binding, particularly the energetic changes within domains, remains poorly understood. The prokaryotic CNBD channel SthK offers a valuable model for investigating this allosteric mechanism.
View Article and Find Full Text PDFPhosphoester bond hydrolysis by a discrete zirconium-oxo cluster: mechanistic insights into the central role of the binuclear Zr-Zr active site.
Chem Sci
October 2024
Department of Chemistry, KU Leuven Celestijnenlaan 200F Leuven 3001 Belgium
Effective degradation of non-natural phosphate triesters (PTs) widely used in pesticides and warfare agents is of paramount relevance for human and environmental safety, particularly under acidic conditions where they are highly stable. Here, we present a detailed reactivity and mechanistic study pioneering discrete {ZrO} clusters, which are commonly employed as building blocks for Zr-MOFs and as non-classical soluble coordination compounds for the degradation of PTs using the pesticide ethyl paraoxon as a model. Combined computational studies, mechanistic experiments, and EXAFS analysis show that the reactivity of these clusters arises from their Zr-Zr bimetallic sites, which hydrolyze ethyl paraoxon under acidic conditions through an intramolecular pathway.
View Article and Find Full Text PDFLigand-Coupled Conformational Changes in a Cyclic Nucleotide-Gated Ion Channel Revealed by Time-Resolved Transition Metal Ion FRET.
bioRxiv
October 2024
Department of Physiology and Biophysics, University of Washington, Seattle, WA 98195.
Cyclic nucleotide-binding domain (CNBD) ion channels play crucial roles in cellular-signaling and excitability and are regulated by the direct binding of cyclic adenosine- or guanosine-monophosphate (cAMP, cGMP). However, the precise allosteric mechanism governing channel activation upon ligand binding, particularly the energetic changes within domains, remains poorly understood. The prokaryotic CNBD channel SthK offers a valuable model for investigating this allosteric mechanism.
View Article and Find Full Text PDFEngaging the Concepts of Bimetallicity and Mechanical Strain for N Activation: A Computational Exploration.
ACS Appl Mater Interfaces
October 2024
Department of Mechanical and Nuclear Engineering, Khalifa University of Science and Technology, Main Campus, P.O. Box 127788 Abu Dhabi, UAE.
N activation is a vital step in the process toward NH production. NH synthesis has been considered a crucial process for the production of value-added chemicals and/or hydrogen carriers over recent years. In this work, density functional theory (ab initio) calculations are implemented for a thorough screening of bimetallic alloy surfaces using Fe, Ru, and Mo as the matrix (host) metals and Ag, Au, Co, Cu, Fe, Mo, Ni, Pd, Pt, Rh, and Rh as heterometals toward exploring the N catalytic activation (electronic and chemical characteristics); the monometallic surfaces are used for critical comparison in terms of their N activation behavior.
View Article and Find Full Text PDFAdsorption of polyelectrolytes in the presence of varying dielectric discontinuity between solution and substrate.
J Chem Phys
October 2024
Department of Applied Physics, Aalto University, P.O. Box 15600, FI-00076 Aalto, Finland.
We examine the interactions between polyelectrolytes (PEs) and uncharged substrates under conditions corresponding to a dielectric discontinuity between the aqueous solution and the substrate. To this end, we vary the relevant system characteristics, in particular the substrate dielectric constant ɛs under different salt conditions. We employ coarse-grained molecular dynamics simulations with rodlike PEs in salt solutions with explicit ions and implicit water solvent with dielectric constant ɛw = 80.
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