TY  - JOUR
AU  - Nguyen, Trung Hai
AU  - Zhang, Chao
AU  - Weichselbaum, Ewald
AU  - Knyazev, Denis G.
AU  - Pohl, Peter
AU  - Carloni, Paolo
TI  - Interfacial water molecules at biological membranes: Structural features and role for lateral proton diffusion
JO  - PLoS one
VL  - 13
IS  - 2
SN  - 1932-6203
CY  - Lawrence, Kan.
PB  - PLoS
M1  - FZJ-2018-01994
SP  - e0193454 -
PY  - 2018
AB  - Proton transport at water/membrane interfaces plays a fundamental role for a myriad of bioenergetic processes. Here we have performed ab initio molecular dynamics simulations of proton transfer along two phosphatidylcholine bilayers. As found in previous theoretical studies, the excess proton is preferably located at the water/membrane interface. Further, our simulations indicate that it interacts not only with phosphate head groups, but also with water molecules at the interfaces. Interfacial water molecules turn out to be oriented relative to the lipid bilayers, consistently with experimental evidence. Hence, the specific water-proton interaction may help explain the proton mobility experimentally observed at the membrane interface.
LB  - PUB:(DE-HGF)16
C6  - pmid:29474432
UR  - <Go to ISI:>//WOS:000426049500110
DO  - DOI:10.1371/journal.pone.0193454
UR  - https://juser.fz-juelich.de/record/844590
ER  -