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Originally published as Biophys J. BioFAST on March 18, 2005.
doi:10.1529/biophysj.104.057703
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Biophysical Journal 88:3822-3828 (2005)
© 2005 The Biophysical Society

Lipid Bilayer Perturbations around a Transmembrane Nanotube: A Coarse Grain Molecular Dynamics Study

Steve O. Nielsen *, Bernd Ensing *, Vanessa Ortiz {dagger}, Preston B. Moore {ddagger} and Michael L. Klein *

* Center for Molecular Modeling and Department of Chemistry, and {dagger} Department of Chemical and Biomolecular Engineering, University of Pennsylvania, Philadelphia, Pennsylvania; and {ddagger} Department of Chemistry and Biochemistry, University of the Sciences in Philadelphia, Philadelphia, Pennsylvania

Correspondence: Address reprint requests to S. O. Nielsen; E-mail: snielsen{at}cmm.upenn.edu; www.cmm.upenn.edu.

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.




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