Journal of the American Chemical Society · 2021 · 37 citations · 45 references
Life SciencesBiochemistryMolecular BiologyBioenergeticsEnzymologyStructural BiologyEnzyme BiophysicsEnzyme FunctionMembrane BioenergeticsMolecular DynamicsProtein DynamicsRedox EnzymesComputational Enzyme BiophysicsEnzyme Mechanism SimulationsIon Binding SitesIon Transport ModelingProtein Conformational ChangesProton TransportQuantum Chemical ModelingSodium Transport Regulation
binding and protonation changes at a putative ion-binding site couple to proton transfer across the antiporter-like MbhH subunit by modulating the conformational state of a conserved ion pair at the subunit interface. Our findings illustrate conserved coupling principles within the complex I superfamily and provide functional insight into archaeal energy transduction mechanisms.
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Density-functional thermochemistry. III. The role of exact exchange
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