Structure and Dynamics of Glycosphingolipids in Lipid Bilayers: Insights from Molecular Dynamics Simulations

<table>Schematic representation of the structure and dihedral nomenclature of glycosphingolipid molecules described in this paper. For sugar-sugar linkages other than those of NeuAc3, <i>ϕ</i>1 = H1-C1-O-CX′ and <i>ψ</i>1 = C1-O-CX′-HX′; for those of NeuAC3, <i>ϕ</i>1 = C1-C2-O-C3′ and <i>ψ</i>1 = C1-O-CX′-HX′. For sugar-ceramide linkages, <i>ϕ</i>1 = Glc1:H1-Glc1:C1-Glc1:O1-Cer:C1, <i>ψ</i>1 = Glc1:C1-Glc1:O1-Cer:C1-Cer:C2, and <i>θ</i>1 = Glc1:O1-Cer:C1-Cer:C2-Cer-C3.</table>

International Journal of Carbohydrate Chemistry

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Figure 1

Figure 1: Structure and Dynamics of Glycosphingolipids in Lipid Bilayers: Insights from Molecular Dynamics Simulations 