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Kneller, G. R., Baczynski K. and Pasenkiewicz-Gierula M.

Consistent picture of lateral subdiffusion in lipid bilayers : molecular dynamics simulation and exact results

J. Chem. Phys. 135 (14) 141105

par Frapart - publié le , mis à jour le

Abstract :

This communication presents a molecular dynamics simulation study of a bilayer consisting of 128 dioleoyl-sn-glycero-3-phosphocholine molecules, which focusses on the center-of-mass diffusion of the lipid molecules parallel to the membrane plane. The analysis of the simulation results is performed within the framework of the generalized Langevin equation and leads to a consistent picture of subdiffusion. The mean square displacement of the lipid molecules evolves as proportional to t(alpha), with alpha between 0.5 and 0.6, and the fractional diffusion coefficient is close to the experimental value for a similar system obtained by fluorescence correlation spectroscopy. We show that the long-time tails of the lateral velocity autocorrelation function and the associated memory function agree well with exact results which have been recently derived by asymptotic analysis [G. Kneller, J. Chem. Phys. 134, 224106 (2011)]. In this context, we define characteristic time scales for these two quantities. (C) 2011 American Institute of Physics. [doi : 10.1063/1.3651800]