Issue 24, 2010

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.

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

Article information

Article type
Perspective
Submitted
01 Feb 2010
Accepted
15 Apr 2010
First published
18 May 2010

Phys. Chem. Chem. Phys., 2010,12, 6309-6329

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

M. Corno, A. Rimola, V. Bolis and P. Ugliengo, Phys. Chem. Chem. Phys., 2010, 12, 6309 DOI: 10.1039/C002146F

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