Publication: Glycolipid membranes through atomistic simulations: Effect of glucose and galactose head groups on lipid bilayer properties

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Title	Glycolipid membranes through atomistic simulations: Effect of glucose and galactose head groups on lipid bilayer properties
Authors/Editors*	Tomasz Rog, Ilpo Vattulainen, Alex Bunker, and Mikko Karttunen
Where published*	J. Phys. Chem. B
How published*	Journal
Year*	2007
Volume	111
Number	-1
Pages	10146 -10154
Publisher
Keywords	molecular dynamics, glycolipids, glucose, galactose, phosphatidylethanolamine
Link	http://dx.doi.org/10.1021/jp0730895
Abstract	Though glycolipids are involved in a multitude of cellular functions, the understanding of their atom-scale properties in lipid membranes has remained very limited due to the lack of atomistic simulations. In this work, we employ extensive simulations to characterize one-component membranes comprised of glycoglycerolipids, focusing on two common glyco head groups, namely glucose and galactose. The properties of these two glycoglycerolipid bilayers are compared in a systematic manner with membranes consisting of phosphatidylcholine (PC) or phosphatidylethanolamine (PE) lipids, whose structures aside from the head group are identical with those of the two glycolipids. We find that the glycolipid systems are characterized by a substantial amount of hydrogen bonds in the head group region, leading to membrane packing that is stronger than in a PC but less significant than in a PE bilayer. The role played by the glyco head group is especially evident in the electrostatic membrane potential, which is particularly large in the glycolipid membranes. For the same reason, the interfacial forces near glycolipid bilayers are significantly different from those found in PC and PE bilayers, affecting, e.g., the ordering of water close to the membrane. These effects are particularly important for the case of galactose, an important component in thylacoids.

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