Modeling and Simulations of Glycosphingolipids Determining A, B, and O Blood Groups

Abstract

Glycosphingolipids are the biological recognition sites in determining human A, B, and O blood groups. They are composed of the long-chain amino alcohol sphingosine, a long-chain fatty acid, and an oligosaccharide polar head group that is joined by a glyosidic linkage. These oligosaccharide sequences that determine human A, B, and O blood groups are almost identical except one terminal sugar (galactose). To understand the structural function and dynamics of the A, B, and H glycoshingolipids and how they act as receptors on the red blood cell to determine the A, B, and O blood groups, we performed molecular dynamics simulations for all three blood type antigens in a membrane bilayer environment. Using CHARMM-GUI (www.charmm-gui.org), we built a membrane bilayer and put one Blood Type A antigen in the upper leaflet and one in the bottom leaflet, and simulated it three times. This was done for Blood Type B antigen and Blood Type H antigen. Future work involves gaining a deeper understanding of the glycosphingolipids’ structure and dynamics, which will help lead to a better functional understanding of the human glycome.