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Hydroxyapatite and Bioglass® are two well-known biomaterials, belonging to the vast class of ceramic supplies, both highly biocompatible and widely applied in the biomedical field. In spite of a huge research regarding engineering applications of both inorganic materials, still many aspects of their tissue integration mechanism have not been completely cleared at a molecular level. Thus, in silico studies play a fundamental role in the prediction and analysis of the main interactions occurring at the surface of these biomaterials in contact with the biological fluid when incorporated in the living tissue (prevalently bones or teeth). Hydroxyapatite [HA, Ca10(PO4)6(OH)2] owes its relevance and use as a biomaterial since it constitutes the majority of the mineral phase of bones and tooth enamel in mammalians (Young & Brown, 1982). For sake of completeness, we mention that hydroxyapatite is also studied as an environmental adsorbent of metals and a catalyst (Matsumura & Moffat, 1996; Toulhat et al., 1996). One of the first applications of HA in biomedicine dates back to 1969, when Levitt et al. hot-pressed it in powders for biological experimentations (Levitt et al., 1969). From then on, several commercial forms of HA have appeared on the market. The material has also been utilized for preparing apatitic bioceramic, due to its bioresorbability which can be modulated changing the degree of cristallinity. There are so many examples of applications, from Mg2+-substituted hydroxyapatite (Roveri & Palazzo, 2006) to the synthesis of porous hydroxyapatite materials by colloidal processing (Tadic et al., 2004), starch consolidation (Rodriguez-Lorenzo et al., 2002), gel casting (Padilla et al., 2002) and more. Furthermore, recent applications follow a biologically inspired criterion to combine HA to a collagen matrix aiming at the improvement of mechanical properties and bioactivity (Wahl et al., 2007). However, a complete review of all the practical as well as hypothetical uses of HA in the biomaterial area is outside the scope of this Chapter. Inside the bone, a highly hierarchical collagen-mineral composite, hydroxyapatite is in the form of nano-sized mineral platelets (Currey, 1998; Fratzl et al., 2004; Weiner & Wagner, 1998) and contains carbonate ions for the 4-8 weight % (Roveri & Palazzo, 2006). In section 2.1 of this Chapter, two aspects of defects which can be encountered in a synthetic or natural HA sample will be presented. The first aspect deals with non-stoichiometric surfaces and

In Silico Study of Hydroxyapatite and Bioglass®: How Computational Science Sheds Light on Biomaterials