title: Hydroxyapatite as a key biomaterial: quantum-mechanical simulation of its surfaces in interaction with biomolecules.
abstract: Hydroxyapatite is the mineral component of human bones and teeth enamel and is used as synthetic biomaterial. It also grows outside bioglasses as a response of their incorporation in body fluids. The focus is then on understanding the microscopic steps occurring at its surfaces as this allows researchers to understand the key features of biomolecular adhesion. This perspective article deals with in silico simulations of these processes by quantum-mechanical methods based on density functional theory using the hybrid B3LYP functional and Gaussian basis functions.
authors.affiliation: Dipartimento di Chimica IFM, NIS Centre of Excellence and INSTM (Materials Science and Technology) National Consortium, UdR Torino, Via P. Giuria 7, Torino, Italy.
authors.forename: Marta
authors.initials: M
authors.lastname: Corno
authors.forename: Albert
authors.initials: A
authors.lastname: Rimola
authors.forename: Vera
authors.initials: V
authors.lastname: Bolis
authors.forename: Piero
authors.initials: P
authors.lastname: Ugliengo
mesh_terms: D000327:Adsorption; D001672:Biocompatible Materials / Q000737:chemistry*; D017886:Durapatite / Q000737:chemistry*; D018698:Glutamic Acid / Q000737:chemistry; D005998:Glycine / Q000737:chemistry; D008239:Lysine / Q000737:chemistry; D011789:Quantum Theory; D013499:Surface Properties; D013816:Thermodynamics
chemical_list: D001672:Biocompatible Materials; D018698:Glutamic Acid; D017886:Durapatite; D008239:Lysine; D005998:Glycine