Multi-proton dynamics near membrane-water interface
Abstract Protons are crucial for biological energy transduction between membrane proteins. While experiments suggest rapid proton motion over large distances at the membrane-water interface, computational studies employing a single excess proton found the proton immobilized near the lipid headgroup....
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Nature Portfolio
2025-04-01
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| Series: | Nature Communications |
| Online Access: | https://doi.org/10.1038/s41467-025-58167-w |
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| author | Subhasish Mallick Noam Agmon |
| author_facet | Subhasish Mallick Noam Agmon |
| author_sort | Subhasish Mallick |
| collection | DOAJ |
| description | Abstract Protons are crucial for biological energy transduction between membrane proteins. While experiments suggest rapid proton motion over large distances at the membrane-water interface, computational studies employing a single excess proton found the proton immobilized near the lipid headgroup. To address this discrepancy, we conduct DFTB3 simulations by incrementally adding protons up to three. We show that a single proton moves rapidly toward the nearest headgroup, where it is either repelled by a choline group or binds covalently to phosphatic oxygen. With multiple protons, while some are trapped by the lipid headgroups, the remaining proton diffuses laterally faster than in bulk water. Driven by excess energy, this proton initially jumps to the center of the water slab before relaxing into the third- and second-hydration shells. Lateral diffusion rates increase as the proton stabilizes in the second hydration shell. These results provide insights into proton dynamics near membranes and explain experimental observations. |
| format | Article |
| id | doaj-art-e5ddc9ab775542cb98c26eb193c4e982 |
| institution | OA Journals |
| issn | 2041-1723 |
| language | English |
| publishDate | 2025-04-01 |
| publisher | Nature Portfolio |
| record_format | Article |
| series | Nature Communications |
| spelling | doaj-art-e5ddc9ab775542cb98c26eb193c4e9822025-08-20T02:25:41ZengNature PortfolioNature Communications2041-17232025-04-0116111010.1038/s41467-025-58167-wMulti-proton dynamics near membrane-water interfaceSubhasish Mallick0Noam Agmon1The Fritz Haber Research Center, Institute of Chemistry, The Hebrew University of JerusalemThe Fritz Haber Research Center, Institute of Chemistry, The Hebrew University of JerusalemAbstract Protons are crucial for biological energy transduction between membrane proteins. While experiments suggest rapid proton motion over large distances at the membrane-water interface, computational studies employing a single excess proton found the proton immobilized near the lipid headgroup. To address this discrepancy, we conduct DFTB3 simulations by incrementally adding protons up to three. We show that a single proton moves rapidly toward the nearest headgroup, where it is either repelled by a choline group or binds covalently to phosphatic oxygen. With multiple protons, while some are trapped by the lipid headgroups, the remaining proton diffuses laterally faster than in bulk water. Driven by excess energy, this proton initially jumps to the center of the water slab before relaxing into the third- and second-hydration shells. Lateral diffusion rates increase as the proton stabilizes in the second hydration shell. These results provide insights into proton dynamics near membranes and explain experimental observations.https://doi.org/10.1038/s41467-025-58167-w |
| spellingShingle | Subhasish Mallick Noam Agmon Multi-proton dynamics near membrane-water interface Nature Communications |
| title | Multi-proton dynamics near membrane-water interface |
| title_full | Multi-proton dynamics near membrane-water interface |
| title_fullStr | Multi-proton dynamics near membrane-water interface |
| title_full_unstemmed | Multi-proton dynamics near membrane-water interface |
| title_short | Multi-proton dynamics near membrane-water interface |
| title_sort | multi proton dynamics near membrane water interface |
| url | https://doi.org/10.1038/s41467-025-58167-w |
| work_keys_str_mv | AT subhasishmallick multiprotondynamicsnearmembranewaterinterface AT noamagmon multiprotondynamicsnearmembranewaterinterface |