Atomistic and coarse grained molecular dynamics simulations of linear peptide nanotubes

• Grant number: 12/03211-0
• Support Opportunities: Scholarships abroad - Research Internship - Master's degree
• Start date: May 18, 2012
• End date: September 17, 2012
• Field of knowledge: Physical Sciences and Mathematics - Physics - Condensed Matter Physics
• Principal Investigator: Eudes Eterno Fileti
• Grantee: Ygor Morais Jaques
• Supervisor: Peter Tieleman
• Host Institution: Centro de Ciências Naturais e Humanas (CCNH). Universidade Federal do ABC (UFABC). Santo André , SP, Brazil
• Institution abroad: University of Calgary, Canada
• Associated to the scholarship: 11/03249-4 - Free energy landscapes for peptide nanotubes in water, BP.MS

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)