The Internal Dynamics and Early Adsorption Stages of Fibrinogen Investigated by Molecular Dynamics Simulations

Stephan Köhler (), Friederike Schmid and Giovanni Settanni
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Stephan Köhler: Johannes Gutenberg University, Institut für Physik
Friederike Schmid: Johannes Gutenberg University, Institut für Physik
Giovanni Settanni: Johannes Gutenberg University, Institut für Physik

A chapter in High Performance Computing in Science and Engineering ´16, 2016, pp 61-78 from Springer

Abstract: Abstract Fibrinogen, a plasma glycoprotein of vertebrates, plays an essential role in blood clotting by polymerizing into fibrin upon activation. It also contributes, upon adsorption on material surfaces, to determine their biocompatibility and has been implicated as a cause of thrombosis and inflammation at medical implants. Here we present the first fully atomistic simulations of the initial stages of the adsorption process of fibrinogen on mica and graphite surfaces. The simulations reveal a weak adsorption on mica that allows frequent desorption and reorientation events. This adsorption is driven by electrostatic interactions between the protein and the silicate surface as well as the counter ion layer. Preferred adsorption orientations for the globular regions of the protein are identified. The adsorption on graphite is found to be stronger with fewer reorientation and desorption events, and showing the onset of denaturation of the protein.

Date: 2016
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Persistent link: https://EconPapers.repec.org/RePEc:spr:sprchp:978-3-319-47066-5_5

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DOI: 10.1007/978-3-319-47066-5_5

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