Simulation of peptide folding induced by inorganic materials

Abstract

The interaction of biological systems with inorganic materials is a fascinating field with implications, for instance, in bionanotechnology, biomaterials, biodevices and proteomics. Recently, de novo peptide design-based works revealed that specific peptides interacting with hydroxyapatite adopt a helix conformation to best fit to the surface during adsorption. The focus of the present proposal is to theoretically simulate this process by means of B3LYP periodic simulations using the CRYSTAL06 code. Several of the aforementioned peptides will be adsorbed onto (001) hydroxyapatite surface in order to study the changes induced by the peptide-surface interaction. The aim of the work is to provide important clues of the folding processes such as the preferred peptide conformation after adsorption or the peptide-surface binding sites.