Inorganic oxides like common amorphous silica and hydroxylapatite (the main constituent of the mineral phase in mammalian bones and teeth enamel)  are playing a key role in the biomaterial field. Silica, in its mesoporous form is being intensively studied as a drug carrier and delivery system and is also the dominant constituent of the important class of the Hench Bioglass® 45S5 biomaterials. Hydroxylapatite is widely used as an orthopaedic and dental biomaterial, and also covers the surface of the Hench Bioglass® 45S5 when put in contact with biofluids.

The atomistic details of the surfaces of these materials are hard to characterize by experimental techniques so that quantum mechanical modeling can play an important role to improve our understanding in that context. This is particularly true when these surfaces are interacting with body fluids, a complex mixture of water, ions and proteins. In this communications recent advances in this field will be presented. In particular a series of key cases studied by the massive parallel version of CRYSTAL09 will be discussed.

Quantum Mechanical Modeling of Molecular Recognition at the Surface of Inorganic Biomaterials.


Piero Ugliengo


Dipartimento di Chimica & NIS, University of Torino, Via P. Giuria 7, 10125 Torino