Effect of Solvent on the Self-Assembly of Dialanine and Diphenylalanine Peptides

Rissanou, A. and Georgilis, E. and Kasotakis, E. and Mitraki, A. and Harmandaris, Vagelis A. (2013) Effect of Solvent on the Self-Assembly of Dialanine and Diphenylalanine Peptides. Journal of Physical Chemistry B, pubs.acs.org, 117. pp. 3962-3975.

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Official URL: http://pubs.acs.org/doi/pdf/10.1021/jp311795b


Diphenylalanine (FF) is a very common peptide with many potential applications, both biological and technological, due to a large number of different nanostructures which it attains. The current work concerns a detailed study of the self assembled structures of FF in two different solvents, an aqueous (H2O) and an organic (CH3OH) through simulations and experiments. Detailed atomistic Molecular Dynamics (MD) simulations of FF in both solvents have been performed, using an explicit solvent model. The self assembling propensity of FF in water is obvious while in methanol a very weak self assembling propensity is observed. We studied and compared structural properties of FF in the two different solvents and a comparison with a system of dialanine (AA) in the corresponding solvents was also performed. In addition, temperature dependence studies were carried out. Finally, the simulation predictions were compared to new experimental data, which were produced in the framework of the present work. A very good qualitative agreement between simulation and experimental observations was found.

Item Type: Article
Subjects: Q Science > Q Science (General)
Q Science > QC Physics
Q Science > QD Chemistry
Depositing User: Dr Anastassia Rissanou
Date Deposited: 08 Jan 2014 13:11
Last Modified: 20 Jun 2018 05:04
URI: http://preprints.acmac.uoc.gr/id/eprint/261

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