Functional Dynamics of an Ancient Membrane-Bound Hydrogenase.

ABSTRACT: The membrane-bound hydrogenase (Mbh) is a redox-driven Na⁺/H⁺ transporter that employs the energy from hydrogen gas (H₂) production to catalyze proton pumping and Na⁺/H⁺ exchange across cytoplasmic membranes of archaea. Despite a recently resolved structure of this ancient energy-transducing enzyme [Yu et al. Cell 2018, 173, 1636-1649], the molecular principles of its redox-driven ion-transport mechanism remain puzzling and of major interest for understanding bioenergetic principles of early cells. Here we use atomistic molecular dynamics (MD) simulations in combination with data clustering methods and quantum chemical calculations to probe principles underlying proton reduction as well as proton and sodium transpo

SUBMITTER: Muhlbauer ME 

PROVIDER: S-EPMC8679088 | biostudies-literature | 2021 Dec

REPOSITORIES: biostudies-literature