title: Cellular interaction through LewisX cluster: theoretical studies.
abstract: It is well known that cell surface carbohydrates play a role in cell-cell adhesion and communication. LewisX glycosphingolipids form microdomains on cell surfaces. Homotypic and calcium-mediated LewisX-LewisX (LeX-LeX) interactions were proposed to be responsible for the initial steps of cell adhesion, and to mediate embryogenesis and metastasis. Various techniques have been used to investigate such interactions, but little information is available on the geometry and the mechanism of dimerisation. To better understand these interactions, a new molecular model was developed to simulate homotypic interactions in explicit solvent with and without calcium ions. Accurate analysis of both trajectories yielded valuable information about the energetics of LeX-LeX dimerisation. Detailed interpretation of the hydrogen bond network and the presence of calcium ions along the trajectory provide valuable insights into the role of calcium ions in this carbohydrate-carbohydrate interaction.
authors.affiliation: ITODYS, CNRS UMR 7086, Université Paris Diderot, 1 rue Guy de la Brosse, 75005, Paris, France.
authors.forename: Yun
authors.initials: Y
authors.lastname: Luo
authors.forename: Florent
authors.initials: F
authors.lastname: Barbault
authors.forename: Chafika
authors.initials: C
authors.lastname: Gourmala
authors.forename: Yongmin
authors.initials: Y
authors.lastname: Zhang
authors.forename: François
authors.initials: F
authors.lastname: Maurel
authors.forename: Yongzhou
authors.initials: Y
authors.lastname: Hu
authors.forename: Bo Tao
authors.initials: BT
authors.lastname: Fan
mesh_terms: D002118:Calcium / Q000737:chemistry; D002448:Cell Adhesion; D002450:Cell Communication; D003198:Computer Simulation; D006860:Hydrogen Bonding; D007983:Lewis Blood Group Antigens / Q000737:chemistry*; D016256:Lewis X Antigen / Q000737:chemistry* / Q000031:analogs & derivatives; D008958:Models, Molecular; D008968:Molecular Conformation; D013816:Thermodynamics; D014312:Trisaccharides / Q000737:chemistry
chemical_list: D007983:Lewis Blood Group Antigens; D016256:Lewis X Antigen; D014312:Trisaccharides; C110530:galactosyl-(1,4)-fucopyranosyl-(1,3)-N-acetylglucosamine; D002118:Calcium