title: Molecular dynamics study of heparin based coatings.
abstract: Heparin based surface coatings can be used to improve the biocompatibility of metallic surfaces such as vascular stents. Here, we report molecular dynamics simulations of a macromolecular conjugate of heparin used to prepare such surfaces. The structural properties of the heparin conjugate are investigated for different degrees of hydration, to allow comparison with spectroscopic results. The simulations show that the polymer becomes more compact with an increasing degree of inter-chain interactions as the hydration increases. This is also accompanied by changes in the interaction patterns among the heparin chains, where counter ions become looser associated with the disaccharide units and their strong interactions can be partly replaced by water molecules and heparin hydroxyl groups. The structural information that can be obtained from computer simulations of this type of coatings can be very valuable for understanding and further development of functional interfaces, since very little is known experimentally regarding their detailed structural properties.
authors: Department of Cell and Molecular Biology, Uppsala University, Biomedical Center, Box 596, SE-751 24 Uppsala, Sweden.
authors: Martin
authors: M
authors: Almlöf
authors: Emma M E
authors: EM
authors: Kristensen
authors: Hans
authors: H
authors: Siegbahn
authors: Johan
authors: J
authors: Aqvist
mesh_terms: D000327:Adsorption; D020099:Coated Materials, Biocompatible; D003198:Computer Simulation; D006493:Heparin / Q000737:chemistry*; D008956:Models, Chemical; D008958:Models, Molecular; D008968:Molecular Conformation; D013499:Surface Properties
chemical_list: D020099:Coated Materials, Biocompatible; D006493:Heparin