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Biophys. J. BioFAST: First Published March 18, 2005. doi:10.1529/biophysj.104.057703
© 2005 by the Biophysical Society.

A more recent version of this article appeared on June 1, 2005.
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Steve O Nielsen
Bernd Ensing
Vanessa Ortiz
Preston B Moore
Michael L. Klein
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BIOPHYSICAL THEORY AND MODELING

Lipid bilayer perturbations around a transmembrane nanotube: a coarse grain molecular dynamics study

Steve O Nielsen 1*, Bernd Ensing 1, Vanessa Ortiz 1, Preston B Moore 2 and Michael L. Klein 1

1 University of Pennsylvania
2 University of the Sciences in Philadelphia

* To whom correspondence should be addressed. E-mail: snielsen{at}cmm.upenn.edu.

Submitted on December 8, 2004
Revised on February 12, 2005
Accepted on 16 March 2005


  Abstract
The perturbations induced in a lipid bilayer by the presence of a transmembrane nanotube are investigated using coarse grained molecular dynamics. Meniscus formation by the lipids and tilting of the nanotube occur in response to hydrophobic mismatch, although these two effects do not compensate completely for the total mismatch. The lipid head-to-tail vector field is examined and shows strong ordering in the membrane plane regardless of the nanotube length. Molecular layering at the lipid-nanotube interface is reported. This study extends previous theoretical approaches to a more realistic setting.

Key Words: coarse graining, hydrophobic mismatch, lipid head-to-tail vector field, molecular dynamics simulation, molecular layering, transmembrane inclusions




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Copyright © 2005 by the Biophysical Society.