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Atomistic and coarse grained molecular dynamics simulations of linear peptide nanotubes

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


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)