TY - JOUR
T1 - Correlated volume-energy fluctuations of phospholipid membranes: A simulation study
AU - Pedersen, Ulf. R.
AU - Peters, Günther H.J.
AU - Schröder, Thomas B.
AU - Dyre, Jeppe C.
PY - 2010
Y1 - 2010
N2 - This paper reports all-atom computer simulations of five phospholipid membranes (DMPC, DPPC, DMPG, DMPS, and DMPSH) with focus on the thermal equilibrium fluctuations of volume, energy, area, thickness, and chain order. At constant temperature and pressure, volume and energy exhibit strong correlations of their slow fluctuations (defined by averaging over 0.5 ns). These quantities, on the other hand, do not correlate significantly with area, thickness, or chain order. The correlations are mainly reported for the fluid phase, but we also give some results for the ordered (gel) phase of two membranes, showing a similar picture. The cause of the observed strong correlations is identified by splitting volume and energy into contributions from tails, heads, and water, and showing that the slow volume−energy fluctuations derive from van der Waals interactions of the tail region; they are thus analogous to the similar strong correlations recently observed in computer simulations of the Lennard-Jones and other simple van der Waals type liquids (U. R. Pedersen et al., Phys. Rev. Lett. 2008, 100, 015701). The strong correlations reported here confirm one crucial assumption of a recent theory for nerve signal propagation proposed by Heimburg and Jackson (T. Heimburg and A. D. Jackson, Proc. Natl. Acad. Sci. 2005, 102, 9790−9795).
AB - This paper reports all-atom computer simulations of five phospholipid membranes (DMPC, DPPC, DMPG, DMPS, and DMPSH) with focus on the thermal equilibrium fluctuations of volume, energy, area, thickness, and chain order. At constant temperature and pressure, volume and energy exhibit strong correlations of their slow fluctuations (defined by averaging over 0.5 ns). These quantities, on the other hand, do not correlate significantly with area, thickness, or chain order. The correlations are mainly reported for the fluid phase, but we also give some results for the ordered (gel) phase of two membranes, showing a similar picture. The cause of the observed strong correlations is identified by splitting volume and energy into contributions from tails, heads, and water, and showing that the slow volume−energy fluctuations derive from van der Waals interactions of the tail region; they are thus analogous to the similar strong correlations recently observed in computer simulations of the Lennard-Jones and other simple van der Waals type liquids (U. R. Pedersen et al., Phys. Rev. Lett. 2008, 100, 015701). The strong correlations reported here confirm one crucial assumption of a recent theory for nerve signal propagation proposed by Heimburg and Jackson (T. Heimburg and A. D. Jackson, Proc. Natl. Acad. Sci. 2005, 102, 9790−9795).
U2 - 10.1021/jp9086865
DO - 10.1021/jp9086865
M3 - Journal article
C2 - 20095587
SN - 1520-6106
VL - 114
SP - 2124
EP - 2130
JO - Journal of Physical Chemistry Part B: Condensed Matter, Materials, Surfaces, Interfaces & Biophysical
JF - Journal of Physical Chemistry Part B: Condensed Matter, Materials, Surfaces, Interfaces & Biophysical
IS - 6
ER -