Molecular dynamics study of heparin based coatings

Almlöf, Martin (author): Uppsala universitet,Institutionen för cell- och molekylärbiologi

Åqvist, Johan (author): Uppsala universitet,Institutionen för cell- och molekylärbiologi

(creator_code:org_t)

Elsevier BV, 2008
2008
English.
In: Biomaterials. - : Elsevier BV. - 0142-9612 .- 1878-5905. ; 29:33, s. 4463-4469

Related links:: https://urn.kb.se/re...; show more...; https://doi.org/10.1...; show less...

Abstract Subject headings

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. (C) 2008 Elsevier Ltd. All rights reserved.

By the author/editor: Almlöf, Martin; Kristensen, Emma ...; Siegbahn, Hans; Åqvist, Johan

About the subject

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