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Self-assemble peptide nano-structures: structure, energy and electronic properties

Abstract

Peptide based nanostructures have been investigated and presented with an impressive potentialfor use in different technological and biomedical applications. This project aims to study selfassemblednanostructures, their structures and properties through molecular dynamicssimulations and ab initio calculations. Among the many possible topics for study in this field, threein particular were selected: a) the study of the structural properties and stability of peptide basedmembranes; B) the study of the interaction between carbon nanostructures and peptideaggregates; and C) the study of the optical and electronic properties of nanostructures basedpeptide. For all proposed systems, molecular dynamics techniques or DFT methods can be used toelucidate its structure, stability and thermodynamics, as well as their optical and electronicproperties. These studies may indicate, for example, which the physico-chemical characteristicsand/or electronic systems studied are important for self-organization as well as the properties ofthe resulting functional material. (AU)

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