Issue February 2001

category image Volume 18
No. 4 (p 493-646)
February 2001
ISSN 0739-1102

GD1a in Phospholipid Bilayer: A Molecular Dynamics Simulation (p. 639-646)

Molecular dynamics simulation of ganglioside GD1a attached to the upper layer of a fully hydrated lipid bilayer of dimyristoyl phosphatidyl choline (DMPC) at room temperature under periodic boundary conditions was performed. The time average conformation of GD1a reveals that the terminal sialic acid is more exposed into the solvent than the internal branched one. Many interresidual contacts between N-acetyl galactosamine-internal branched sialic acid; external Gal-external sialic acid; N-acetyl galactosamine-internal gal are also observed. The conformation of the GD1-hexasaccharide is stabilized by a number of intra molecular hydrogen bonds that were previously observed experimentally. The simulation results indicate that the presence of a single GD1a molecule has local effects on the bilayer. A local disorder in the arrangement of the acyl chains as well as the head groups is evident in the upper layer due to the presence of GD1a.

Debjani Roy
Chaitali Mukhopadhyay*

Department of Chemistry
University of Calcutta
92, A.P.C. Road
Calcutta - 700 009, India
*chaitali@cucc.ernet.in

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