Determination of Biomembrane Bending Moduli in Fully Atomistic Simulations

The bilayer bending modulus (K c) is one of the most important physical constants characterizing lipid membranes, but precisely measuring it is a challenge, both experimentally and computationally. Experimental measurements on chemically identical bilayers often differ depending upon the techniques...

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Veröffentlicht in:Journal of the American Chemical Society 2014-10, Vol.136 (39), p.13582-13585
Hauptverfasser: Levine, Zachary A, Venable, Richard M, Watson, Max C, Lerner, Michael G, Shea, Joan-Emma, Pastor, Richard W, Brown, Frank L. H
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Sprache:eng
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Zusammenfassung:The bilayer bending modulus (K c) is one of the most important physical constants characterizing lipid membranes, but precisely measuring it is a challenge, both experimentally and computationally. Experimental measurements on chemically identical bilayers often differ depending upon the techniques employed, and robust simulation results have previously been limited to coarse-grained models (at varying levels of resolution). This Communication demonstrates the extraction of K c from fully atomistic molecular dynamics simulations for three different single-component lipid bilayers (DPPC, DOPC, and DOPE). The results agree quantitatively with experiments that measure thermal shape fluctuations in giant unilamellar vesicles. Lipid tilt, twist, and compression moduli are also reported.
ISSN:0002-7863
1520-5126
1520-5126
DOI:10.1021/ja507910r