Hydration-Controlled Proton Transport in Respiratory Complex I
Abstract
is comparatively weaker than in neighboring segments, suggesting a potential regulatory point for proton transfer. Using multiscale reactive molecular dynamics (MS-RMD) and a water wire connectivity metric, we directly simulate proton transport through this region as coupled to the hydration by water molecules. Our results reveal that proton transfer is thermodynamically feasible when transient hydration aligns with the presence of an excess proton, revealing the strong coupling between hydration and proton transfer (PT) in this region of Complex I. These findings support a model where proton injection enhances local hydration, dynamically opening the pathway for proton transfer and regulating the onset of proton pumping in Complex I.
Fields of Study & Subjects
Mitochondrial Function and Pathology
ATP Synthase and ATPases Research
Photosynthetic Processes and Mechanisms
Publication details
- Journal / source
- Journal of the American Chemical Society
- Publisher
- American Chemical Society (ACS)
- Volume
- 148
- Issue
- 13
- Pages
- 13954–13963
- Publication date
- 27 March 2026
- Language
- EN