Paper Citing VMD - Abstract
Friedrichs, Wenke, Ohler, Bastian, Langel, Walter, Monti, Susanna, Koeppen, Susan
Adsorption of Collagen Nanofibrils on Rough TiO(2): A Molecular Dynamics Study
ADVANCED ENGINEERING MATERIALS, 13:B334-B342, OCT 2011 2011
Classical molecular dynamics simulations of tropocollagen molecules on rough titania surfaces are presented. On the basis of plane rutile (100), two models for surface roughness have been adopted: (1 x 3) microfacets with dimensions of less than 14 angstrom had only minor influence on the adsorption of a triple helical structure with a diameter of about 16 angstrom. After increasing the roughness by terraces, steric hindrance of helix binding was observed. A model for telopeptide capping of the collagen triple helices was developed. The highly flexible telopeptide structures mediated adsorption on the surface and inserted into grooves of both surface models. The telopeptide beta-turn motifs at the C-terminus of the tropocollagen interact with specific receptor regions of the triple helices. This intermolecular process seems to be entropy driven and may be the first step of assembling helices to ordered fibrils. Interaction between telopeptide and triple helix seems to be in competition with the rather enthalpy controlled surface adsorption of single collagen molecules.
