Atomistic and coarse grained molecular dynamics simulations of linear peptide nanotubes

Abstract

In this project we propose a computational study of peptide nanotubes formed from phenylalanine residues (diphenylalanine (FF), NH2-Phe-Phe-COOH). FF linear peptides nanotubes are formed under mild conditions in aqueous solution, with a very high yield, and can serve in various important applications. However, these nanotubes are still poorly studied at molecular level so that many aspects of its microscopic behaviour have not yet been elucidated. Through the use of atomistic and coarse-grained molecular dynamics we will investigate the physicochemical aspects of the noncovalent functionalization of the hydrophobic surface of FF linear peptides nanotubes by deposition of polar and ionic aromatic species in aqueous and organic solutions. (AU)