Determination of biomembrane bending moduli in fully atomistic simulations

J Am Chem Soc. 2014 Oct 1;136(39):13582-5. doi: 10.1021/ja507910r. Epub 2014 Sep 16.

Abstract

The bilayer bending modulus (Kc) 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 Kc 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.

Publication types

  • Research Support, N.I.H., Intramural
  • Research Support, U.S. Gov't, Non-P.H.S.

MeSH terms

  • Lipid Bilayers / chemistry*
  • Molecular Dynamics Simulation*

Substances

  • Lipid Bilayers