Molecular Dynamics simulation of peptide adhesion



The movie shows the dissociation pathway of the peptide from the TiO2 surface. By pulling on the center of mass of the peptide, force builds up until three breaking points are reached, at which the interactions between the Cys13, Asp7 and Arg3 with the metal surface are disrupted, allowing the peptide to dissociate from the metal surface. The peptide was pulled away from the surface along the z-direction, i.e. the direction perpendicular to the surface, over 10 ns of MD simulation using a spring constant of 5000 kJ/mol/nm2 and a pull rate of 0.0005 nm/ps.
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