dc.contributor.author | Wolf, Maarten G. | |
dc.contributor.author | Grubmüller, Helmut | |
dc.contributor.author | Groenhof, Gerrit | |
dc.date.accessioned | 2014-08-18T07:58:24Z | |
dc.date.available | 2014-08-18T07:58:24Z | |
dc.date.issued | 2014 | |
dc.identifier.citation | Wolf, M. G., Grubmüller, H., & Groenhof, G. (2014). Anomalous Surface Diffusion of Protons on Lipid Membranes. <i>Biophysical Journal</i>, <i>107</i>(1), 76-87. <a href="https://doi.org/10.1016/j.bpj.2014.04.062" target="_blank">https://doi.org/10.1016/j.bpj.2014.04.062</a> | |
dc.identifier.other | CONVID_23756880 | |
dc.identifier.other | TUTKAID_62334 | |
dc.identifier.uri | https://jyx.jyu.fi/handle/123456789/44041 | |
dc.description.abstract | Abstract:
The cellular energy machinery depends crucially on the presence and properties
of protons at or in the vicinity of lipid membranes. To asses the energetics and
mobility of a proton near a membrane, we simulated an excess proton near a sol-
vated DMPC bilayer at 323 K, using a recently developed method to include the
Grotthuss proton shuttling mechanism in classical molecular dynamics simulations.
We obtained a proton surface a nity of 13
:
0
0
:
5 kJ mol
1
. The proton interacted
strongly with both lipid head group and linker carbonyl oxygens. Furthermore, the
surface di usion of the proton was anomalous, with a subdi usive regime over the
rst few nanoseconds, followed by a superdi usive regime. The time- and distance
dependency of the proton surface di usion coe cient within these regimes may also
resolve many discrepancies between previously reported di usion coe cients. Our
simulations show that the proton anomalous surface di usion originates from re-
stricted di usion in two di erent surface-bound states, interrupted by the occasional
bulk-mediated long-range surface di usion. Although only a DMPC membrane was
considered in this work, we speculate that the restrictive character of the on-surface
di usion is highly sensitive to the speci c membrane conditions, which can alter
the relative contributions of the surface and bulk pathways to the overall di usion
process. | fi |
dc.language.iso | eng | |
dc.publisher | Cell Press; Biophysical Society | |
dc.relation.ispartofseries | Biophysical Journal | |
dc.relation.uri | http://www.sciencedirect.com/science/journal/00063495 | |
dc.subject.other | molecular-dynamics simulations | |
dc.subject.other | phosphatidylcholine bilayers | |
dc.title | Anomalous Surface Diffusion of Protons on Lipid Membranes | |
dc.type | article | |
dc.identifier.urn | URN:NBN:fi:jyu-201408162366 | |
dc.contributor.laitos | Kemian laitos | fi |
dc.contributor.laitos | Department of Chemistry | en |
dc.contributor.oppiaine | Epäorgaaninen ja analyyttinen kemia | fi |
dc.contributor.oppiaine | Nanoscience Center | fi |
dc.contributor.oppiaine | Inorganic and Analytical Chemistry | en |
dc.contributor.oppiaine | Nanoscience Center | en |
dc.type.uri | http://purl.org/eprint/type/JournalArticle | |
dc.date.updated | 2014-08-16T03:30:15Z | |
dc.type.coar | http://purl.org/coar/resource_type/c_2df8fbb1 | |
dc.description.reviewstatus | peerReviewed | |
dc.format.pagerange | 76-87 | |
dc.relation.issn | 0006-3495 | |
dc.relation.numberinseries | 1 | |
dc.relation.volume | 107 | |
dc.type.version | acceptedVersion | |
dc.rights.copyright | © 2014 Elsevier B.V. except certain content provided by third parties. ScienceDirect® is a registered trademark of Elsevier B.V. This is a final draft version of an article whose final and definitive form has been published by Elsevier B.V. | |
dc.rights.accesslevel | openAccess | fi |
dc.relation.doi | 10.1016/j.bpj.2014.04.062 | |
dc.type.okm | A1 | |