Interpretation of Fluctuation Spectra in Lipid Bilayer Simulations

Overview

Journal Biophys J

Publisher Cell Press

Specialty Biophysics

Date 2011 May 5

PMID 21539777

Citations 45

Authors

Erik G Brandt

Anthony R Braun

Jonathan N Sachs

John F Nagle

Olle Edholm

Affiliations

Soon will be listed here.

Abstract

Atomic resolution and coarse-grained simulations of dimyristoylphosphatidylcholine lipid bilayers were analyzed for fluctuations perpendicular to the bilayer using a completely Fourier-based method. We find that the fluctuation spectrum of motions perpendicular to the bilayer can be decomposed into just two parts: 1), a pure undulation spectrum proportional to q(-4) that dominates in the small-q regime; and 2), a molecular density structure factor contribution that dominates in the large-q regime. There is no need for a term proportional to q(-2) that has been postulated for protrusion fluctuations and that appeared to have been necessary to fit the spectrum for intermediate q. We suggest that earlier reports of such a term were due to the artifact of binning and smoothing in real space before obtaining the Fourier spectrum. The observability of an intermediate protrusion regime from the fluctuation spectrum is discussed based on measured and calculated material constants.

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