Article

Hydroxyapatite as a key biomaterial: quantum-mechanical simulation of its surfaces in interaction with biomolecules.

Dipartimento di Chimica IFM, NIS Centre of Excellence and INSTM (Materials Science and Technology) National Consortium, UdR Torino, Via P. Giuria 7, Torino, Italy.
Physical Chemistry Chemical Physics (impact factor: 3.57). 06/2010; 12(24):6309-29. DOI:10.1039/c002146f pp.6309-29
Source: PubMed

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.

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Keywords

allows researchers
 
biomolecular adhesion
 
body fluids
 
density functional theory
 
Gaussian basis functions
 
microscopic steps
 
mineral component
 
perspective article deals
 
silico simulations
 
surfaces