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

Overview

Journal Biophys J

Publisher Cell Press

Specialty Biophysics

Date 2002 Feb 28

PMID 11867461

Citations 39

Authors

Alexander M Smondyrev

Gregory A Voth

Affiliations

Soon will be listed here.

Abstract

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.

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