title: Water structuring and collagen adsorption at hydrophilic and hydrophobic silicon surfaces.
abstract: The adsorption of a collagen fragment on both a hydrophobic, hydrogen-terminated and a hydrophilic, natively oxidised Si surface is investigated using all-atom molecular dynamics. While favourable direct protein-surface interactions via localised contact points characterise adhesion to the hydrophilic surface, evenly spread surface/molecule contacts and stabilisation of the helical structure occurs upon adsorption on the hydrophobic surface. In the latter case, we find that adhesion is accompanied by a mutual fit between the hydrophilic/hydrophobic pattern within the protein and the layered water structure at the solid/liquid interface, which may provide an additional driving force to the classic hydrophobic effect.
authors.affiliation: Theory of Condensed Matter Group, Cavendish Laboratory, University of Cambridge, J J Thomson Avenue, Cambridge, UK CB3 0HE. djc56@cam.ac.uk
authors.forename: Daniel J
authors.initials: DJ
authors.lastname: Cole
authors.forename: Mike C
authors.initials: MC
authors.lastname: Payne
authors.forename: Lucio Colombi
authors.initials: LC
authors.lastname: Ciacchi
mesh_terms: D000327:Adsorption; D003094:Collagen / Q000737:chemistry*; D057927:Hydrophobic and Hydrophilic Interactions; D056004:Molecular Dynamics Simulation; D011487:Protein Conformation; D012825:Silicon / Q000737:chemistry*; D013499:Surface Properties; D014867:Water / Q000737:chemistry*
chemical_list: D014867:Water; D003094:Collagen; D012825:Silicon