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| - Hydrogen Bonding Structure and Dynamics of Water at the DimyristoylphosphatidylcholineLipid Bilayer Surface from a Molecular Dynamics Simulation
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| - An analysis of the structural and dynamical hydrogen bonding interactions at the lipid water interface froma 10 ns molecular dynamics simulation of a hydrated dimyristoylphosphatidylcholine (DMPC) lipid bilayeris presented. We find that the average number of hydrogen bonds per lipid oxygen atom varies depending onits position within the lipid. Radial distribution functions are reported for water interacting with lipid oxygen,nitrogen, and phosphorus atoms, as well as for lipid−lipid interactions. The extent of inter- and intramolecularlipid−water−lipid hydrogen bond bridges is explored along with charge pair associations among headgroupsof different lipid molecules. We also examine the hydrogen bonding dynamics of water at the lipid surface.A picture emerges of a sticky interface where water that is hydrogen bonded to lipid oxygen atoms diffusesslowly. Hydrogen bonds between water and the double bonded lipid oxygen atoms are longer lived thanthose to single bonded lipid oxygen atoms, and hydrogen bonds between water and the tail lipid oxygenatoms are longer lived than those to headgroup oxygen atoms. The implications of these results for lateralproton transfer at the interface are also discussed.
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