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Structural Modelling of the Biological Interface with Materials

A key to tissue and device engineering

Of the many challenges in the development of materials to benefit society this century, two are especially significant.

  • One is the development of bio-compatible materials, where the molecular recognition of inorganic scaffolds by proteins is critical to both prosthetics and tissue engineering.
  • The other is the reverse, where organic scaffolds and templates control the growth and morphology of inorganics.

This natural process of biomineralization is the inspiration for new methods of producing complex bio-inorganic materials and structures by self-assembly (biomimetics). This is seen by many as the only viable route to three-dimensional nanodevices. Both these developments depend on properties of inorganic/organic interfaces, an understanding of which is critically incomplete at the moment. Moreover, experimental tools such as biosensors and probe microscopies also depend on these interfaces.

We believe that dynamic modelling of the energetics and kinetics of bio-inorganic interfaces in realistic aqueous environments is the best bridge to the understanding that is being called for by the world-class experimental communities working in these areas. Building this bridge requires the solution of two critical problems at two different scales.

  • At the atomic scale, the problem is the lack of sufficiently accurate force-fields for modelling.
  • At the mesoscale, realistic models of self-organisation (particularly nucleation and growth) are essential.