title: Force fields for simulating the interaction of surfaces with biological molecules.
abstract: The interaction of biomolecules with solid interfaces is of fundamental importance to several emerging biotechnologies such as medical implants, anti-fouling coatings and novel diagnostic devices. Many of these technologies rely on the binding of peptides to a solid surface, but a full understanding of the mechanism of binding, as well as the effect on the conformation of adsorbed peptides, is beyond the resolution of current experimental techniques. Nanoscale simulations using molecular mechanics offer potential insights into these processes. However, most models at this scale have been developed for aqueous peptide and protein simulation, and there are no proven models for describing biointerfaces. In this review, we detail the current research towards developing a non-polarizable molecular model for peptide-surface interactions, with a particular focus on fitting the model parameters as well as validation by choice of appropriate experimental data.
authors: Department of Applied Physics , University of Sydney , Sydney, New South Wales , Australia.
authors: Lewis
authors: L
authors: Martin
authors: Department of Applied Physics , University of Sydney , Sydney, New South Wales , Australia.
authors: Marcela M
authors: MM
authors: Bilek
authors: Charles Perkins Centre, University of Sydney, Sydney, New South Wales, Australia; Department of Molecular Bioscience, University of Sydney, Sydney, New South Wales, Australia; Bosch Institute, University of Sydney, Sydney, New South Wales, Australia.
authors: Anthony S
authors: AS
authors: Weiss
authors: Department of Applied Physics , University of Sydney , Sydney, New South Wales , Australia.
authors: Serdar
authors: S
authors: Kuyucak
keywords: biointerface; molecular dynamics; parametrization; peptide; surface