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Identifier

000398944

Title

Study of self-assembly of Boc-FF and Fmoc-FF oligopeptides through atomistic molecular dynamics simulations

Alternative Title

Μελέτη αυτο-οργάνωσης Boc-FF και Fmoc-FF ολιγοπεπτιδίων με ατομιστικές προσομοιώσεις μοριακής δυναμικής

Author

Τζέλη, Δέσποινα

Thesis advisor

Μητράκη, Άννα

Reviewer

Χαρμανδάρης, Ευάγγελος
Ρεμεδιάκης, Ιωάννης

Abstract

Diphenylalanine (FF) and chemically modified FF-peptides are very common peptides with many potential applications, both biological and technological, due to a large number of different nanostructures which they attain. Experimental observations indicate that the properties of FF peptide can be modulated by N-termini blocking amino acid changes, or conjugation to other chemical moieties. More specifically experimental findings on Boc-FF in a mixture of water and ethanol show a nucleation process in multi-steps, starting from nanospheres, which then undergo ripening and structural conversions to form the final supramolecular assemblies, depending on the concentration ratio of the two solvents. On top of that Fmoc-FF peptides have been observed to form hydrogel under physiological conditions. The current work concerns a detailed study of the self-assembled structures of Fmoc-FF in an aqueous (H2O) solution through molecular simulations. In more detail, atomistic Molecular Dynamics (MD) simulations of Fmoc-FF in water have been performed, using an explicit solvent model. The self -assembling propensity of Fmoc-FF in water is obvious. We studied structural properties of Fmoc-FF in water and a comparison with a system of diphenylalanine (FF) in the corresponding solvent was performed. In addition, temperature dependence studies were carried out. The simulation predictions were compared to experimental findings, which have shown that Fmoc-FF peptide forms hydrogel under physiological conditions. Good qualitative agreement between simulation and experimental observations was found. Simulations of Boc-FF peptides are in progress

Language

English

Subject

Diphenylalanine

Peptides

Πεπτίδια

Issue date

2015-11-20

Collection

School/Department--School of Sciences and Engineering--Department of Materials Science and Technology--Post-graduate theses

Type of Work--Post-graduate theses

Views

262

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