Figure 1

(a) Simplified scheme of the HAp and FAp super-cells and the hole used to encapsulate ds B-DNA. (b) Atomistic depiction of the FAp super-cell projected onto the (001) plane showing the atoms (blue arrows) and groups of atoms (blue arrows and circles) translated to the border regions of the super-cell. (c) Graphical representation of the system used to investigate the initial stages HAp nucleation and growth at a B-DNA in aqueous solution: Dickerson’s dodecamer double helix in the center of the simulation box, which also contains water solvent molecules and Ca^2 +, and OH^– ions.