Hard-soft interfaces and the control of crystal growth

Biomineralization is the process whereby organic molecules and scaffolds control the nucleation and growth of minerals. Understanding this therefore requires the understanding of a highly heterogeneous interface: soft organic matter on one side and hard mineral on the other. An important part of this process is the adhesion of large molecules to mineral surfaces. We shall discuss progress in simulating the binding of such molecules as ovocleidin and aspartic acid to calcium carbonate surfaces and DNA to fused silica using large-scale classical molecular dynamics simulations. We shall show the importance of local water structure and solution composition in determining the binding of molecules to surfaces for the cases we consider.