ABSTRACT
In this chapter, the authors begin with a general introduction to the conventional molecular simulation approaches, which have been used routinely in biomineralization studies. They discuss the scientific and technical challenges of applying these methods to investigate biomineralization processes where they focus specically on nucleation and crystal growth. The authors describe some advanced molecular dynamics (MD) approaches as potential solutions to the challenges in modeling biomineralization. For many biological systems, water molecules play an essential role in the organization and functions of the biomolecules, including the process of biomineralization. The authors utilize bone sialoprotein (BSP) as a model system to illustrate the scientific and technical challenges in applying molecular simulation approaches to study biomineralization. They provide a brief background to bone structure at the molecular to microscale and to the target protein system BSP. In contrast to BSP, many other proteins in the body have stable three-dimensional structures, so that the structure–function relationships are much easier to determine.
