Free energy landscapes for peptide nanotubes in water

• Grant number: 11/03249-4
• Support Opportunities: Scholarships in Brazil - Master
• Start date: August 01, 2011
• End date: June 30, 2013
• Field of knowledge: Physical Sciences and Mathematics - Physics - Condensed Matter Physics
• Principal Investigator: Eudes Eterno Fileti
• Grantee: Ygor Morais Jaques
• Host Institution: Centro de Ciências Naturais e Humanas (CCNH). Universidade Federal do ABC (UFABC). Ministério da Educação (Brasil). Santo André , SP, Brazil
• Associated scholarship(s): 12/03211-0 - Atomistic and coarse grained molecular dynamics simulations of linear peptide nanotubes, BE.EP.MS

Abstract

Among the various types of existing nanotubes, those based on peptides has attracted wide attention of the scientific community, since the peptide segments have high potential for self-assembly, and allows the addition of specific features in certain positions of the nanotube favoring their high biocompatibility. In this sense, the intrinsic ability to self-assembly presented by some peptide sequences favor the formation of tubular geometries. This project proposes the use of computer simulations for the study of such nanotubes in aqueous solution. Main attention will be given to determining the free energy associated with important physical and chemical processes that occur in liquid medium, such as hydration, hydrophobic dimerization and aggregation. In addition, structural and dynamical properties of these nanotubes also are examined. This study will be conducted through atomistic molecular dynamics simulations. (AU)