Molecular Dynamics Simulation of Proton Transport Near the Surface of a Phospholipid Membrane

The structural and dynamical properties of a hydrated proton near the surface of DMPC membrane were studied using a molecular dynamics simulation. The proton transport between water molecules was modeled using the second generation multistate empirical valence bond model. The proton diffusion was fo...

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Bibliographic Details
Published in:Biophysical journal 2002-03, Vol.82 (3), p.1460-1468
Main Authors: Smondyrev, Alexander M., Voth, Gregory A.
Format: Article
Language:English
Subjects:
Adsorption
Algorithms
Biological Transport
Biophysics
Cell Membrane - metabolism
Diffusion
Dimyristoylphosphatidylcholine - chemistry
Lipids - chemistry
Membranes
Models, Molecular
Models, Statistical
Molecules
Phospholipids - chemistry
Protons
Water - chemistry
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Summary:The structural and dynamical properties of a hydrated proton near the surface of DMPC membrane were studied using a molecular dynamics simulation. The proton transport between water molecules was modeled using the second generation multistate empirical valence bond model. The proton diffusion was found to be inhibited at the membrane surface. The potential of mean force for the proton adsorption to the membrane surface and its release back into the bulk water was also determined, yielding a small barrier in each direction. An efficient algorithm for Ewald summation calculations for the multistate empirical valence bond model is also introduced.
ISSN:0006-3495
1542-0086
DOI:10.1016/S0006-3495(02)75500-8