Article thumbnail

Concerted proton transfer from the interfacial water to a phosphate group.

By Trung Hai Nguyen (3991040), Chao Zhang (51048), Ewald Weichselbaum (4885375), Denis G. Knyazev (4885372), Peter Pohl (292519) and Paolo Carloni (128984)

Abstract

<p>This is observed after about 9 ps in the <i>ab initio</i> MD simulation of DOPC-2 system. Atom color scheme is the same as in <a href="http://www.plosone.org/article/info:doi/10.1371/journal.pone.0193454#pone.0193454.g001" target="_blank">Fig 1</a>. The water wire utilized is highlighted in blue. The proton-accepting phosphate moiety is spheres. Other water and lipid molecules are shown as sticks. Note W1 to W4 correspond to O(1) to O(4) in <a href="http://www.plosone.org/article/info:doi/10.1371/journal.pone.0193454#pone.0193454.g002" target="_blank">Fig 2</a>.</p

Topics: Biophysics, Biochemistry, Cell Biology, Biological Sciences not elsewhere classified, Chemical Sciences not elsewhere classified, Physical Sciences not elsewhere classified, phosphatidylcholine bilayers, membrane interface, water molecules, role, Interfacial water molecules, Structural features, proton transfer, lipid bilayers, water-proton interaction, proton mobility, ab initio, proton diffusion Proton transport, bioenergetic processes, dynamics simulations, phosphate head groups
Year: 2018
DOI identifier: 10.1371/journal.pone.0193454.g005
OAI identifier: oai:figshare.com:article/5922511
Provided by: FigShare
Download PDF:
Sorry, we are unable to provide the full text but you may find it at the following location(s):
  • https://figshare.com/articles/... (external link)
  • http://www.plosone.org/article... (external link)
  • http://www.plosone.org/article... (external link)
  • Suggested articles


    To submit an update or takedown request for this paper, please submit an Update/Correction/Removal Request.