Εξειδίκευση τύπου :	Άρθρο σε επιστημονικό περιοδικό
Τίτλος:	Self-Assembly of Phenylalanine-Leucine, Leucine-Phenylalanine, and Cyclo(-leucine-phenylalanine) Dipeptides through Simulations and Experiments
Δημιουργός/Συγγραφέας:	Divanach, Peter Fanouraki, Eirini Mitraki, Anna Harmandaris, Vagelis [EL] Ρισσάνου, Αναστασία[EN] Rissanou, Anastassia
Ημερομηνία:	2023-05-18
Γλώσσα:	Αγγλικά
ISSN:	1520-6106 1520-5207
DOI:	10.1021/acs.jpcb.2c08576
Άλλο:	37148280
Περίληψη:	For over two decades, peptide self-assembly has been the focus of attention and a great source of inspiration for biomedical and nanotechnological applications. The resulting peptide nanostructures and their properties are closely related to the information encoded within each peptide building block, their sequence, and their modes of self-organization. In this work. we assess the behavior and differences between the self-association of the aromatic-aliphatic Phe-Leu dipeptide compared to its retro-sequence Leu-Phe and cyclic Cyclo(-Leu-Phe) counterparts, using a combination of simulation and experimental methods. Detailed all-atom molecular dynamics (MD) simulations offer a quantitative prediction at the molecular level of the conformational, dynamical and structural properties of the peptides' self-assembly, while field emission scanning electron microscopy (FESEM) experiments allow microscopic observation of the self-assembled end-structures. The complementarity and qualitative agreement between the two methods not only highlights the differences between the self-assembly propensity of cyclic and linear retro-sequence peptides but also sheds light on underlying mechanisms of self-organization. The self-assembling propensity was found to follow the order: Cyclo(-Leu-Phe) > Leu-Phe > Phe-Leu.
Τίτλος πηγής δημοσίευσης:	The journal of physical chemistry. B
Τόμος/Κεφάλαιο:	127
Τεύχος:	19
Θεματική Κατηγορία:	[EL] Φυσική και θεωρητική χημεία[EN] Physical and theoretical chemistry [EL] Νανοτεχνολογία[EN] Nanotechnology
Λέξεις-Κλειδιά:	Leucine Dipeptides Peptides Phenylalanine Nanostructures
EU Grant:	EPHESIAN
EU Grant identifier:	T1EDK-01504
Κάτοχος πνευματικών δικαιωμάτων:	© 2023 American Chemical Society
Ηλεκτρονική διεύθυνση στον εκδότη (link):	https://pubs.acs.org/doi/pdf/10.1021/acs.jpcb.2c08576
Σημειώσεις:	Supporting Information is available at: https://pubs.acs.org/doi/10.1021/acs.jpcb.2c08576
Εμφανίζεται στις συλλογές:	Ινστιτούτο Θεωρητικής και Φυσικής Χημείας (ΙΘΦΧ) - Επιστημονικό έργο