Molecular dynamics simulations of liposomes: From formation to fusion and fission

COMP 92

Peter Spijker, p.spijker@tue.nl1, Albert J. Markvoort, a.j.markvoort@tue.nl1, Koen Pieterse, k.pieterse@tue.nl1, A. F. Smeijers, a.f.smeijers@tue.nl1, Rutger A. van Santen, r.a.v.santen@tue.nl2, and Peter A. J. Hilbers, p.a.j.hilbers@tue.nl1. (1) Department of Biomedical Engineering, Eindhoven University of Technology, Den Dolech 2, Eindhoven, 5600MB, Netherlands, (2) Department of Chemical Engineering and Chemistry, Eindhoven University of Technology, Den Dolech 2, Eindhoven, 5600MB, Netherlands
Lipid bilayer membranes are known to form various structures, such as large sheets and vesicles. Using coarse grained molecular dynamics, we first studied the processes of spontaneous bilayer and vesicle formation, showing the bilayer-vesicle transition to be entropy-driven. Next, the same lipid model allowed us to elucidate fusion mechanisms of such vesicles in detail. Furthermore, we found that a difference in composition between the two bilayer leaflets may result in curved bilayers and a wide variety of vesicle shapes, such as ellipsoids, discoids, pear-shaped, cup-shaped and budded vesicles. Lately, we also have been able to investigate the fission process using the same lipid model. Two distinct routes, being phase separation of lipids within the monolayers and a different composition of the monolayers, for vesicle fission are observed. The difference between the fusion and fission pathway is shown, indicating that one pathway is not simply the reverse of the other.
 

Bold Predictions in Theoretical Chemistry: A Poster Session in Honor of One of the Boldest, Bill Goddard, on the Occasion of his 70th Birthday
7:30 PM-9:30 PM, Sunday, August 19, 2007 BCEC -- Exhibit Hall - B2, Poster

Division of Computers in Chemistry

The 234th ACS National Meeting, Boston, MA, August 19-23, 2007