title: Ab initio modeling of protein/biomaterial interactions: competitive adsorption between glycine and water onto hydroxyapatite surfaces.
abstract: Both glycine and water exhibit a high affinity towards the hydroxyapatite HA surfaces. What happens when they are co-adsorbed at the HA (001) surface? B3LYP periodic calculations reveal that glycine displaces the pre-adsorbed water interacting directly with the HA surface.
authors.affiliation: Dipartimento Chimica IFM, NIS Centre of Excellence and INSTM, University of Torino, Via P. Giuria 7, 10125, Torino, Italy.
authors.forename: Albert
authors.initials: A
authors.lastname: Rimola
authors.forename: Marta
authors.initials: M
authors.lastname: Corno
authors.forename: Claudio Marcelo
authors.initials: CM
authors.lastname: Zicovich-Wilson
authors.forename: Piero
authors.initials: P
authors.lastname: Ugliengo
mesh_terms: D000327:Adsorption; D001667:Binding, Competitive; D001672:Biocompatible Materials / Q000737:chemistry* / Q000378:metabolism; D017886:Durapatite / Q000737:chemistry* / Q000378:metabolism; D005740:Gases / Q000737:chemistry; D005998:Glycine / Q000737:chemistry* / Q000378:metabolism; D008958:Models, Molecular; D008968:Molecular Conformation; D011485:Protein Binding; D011506:Proteins / Q000737:chemistry* / Q000378:metabolism; D011789:Quantum Theory; D013499:Surface Properties; D013816:Thermodynamics; D014867:Water / Q000737:chemistry* / Q000378:metabolism
chemical_list: D001672:Biocompatible Materials; D005740:Gases; D011506:Proteins; D014867:Water; D017886:Durapatite; D005998:Glycine