Titanium binding dodecapeptides and the impact of water structure

The surface charge is tuned by using hydroxyl groups with formal charges and with point charges equal to those in the TIP3P water model. This has influence on the mobility of water in rigid layers on the surface. Peptides have to perforate these layers before adsorbing directly to the surface. This is favored by similarities in the charge distributions in side chains of polar residues with that of water. In earlier work, adsorption on top of the rigid layers rather than directly on the surface was found. We show that this effect depends on the mobility of the water in these layers and thus on the surface model.