On the structure and stability of self-assembled zwitterionic peptide amphiphiles: A theoretical study

Stefan Tsonchev, Alessandro Troisi, George C Schatz, Mark A Ratner

Research output: Contribution to journalArticle

43 Citations (Scopus)

Abstract

The structures of self-assembled peptide amphiphiles are studied using empirical force fields and atomistic molecular dynamics calculations. The hydrophilic headgroups of these amphiphiles possess a lower, rigid part and an upper, flexible part. At an appropriate pH large dipoles are found in the flexible part of the headgroups, leading to attractive interactions between them, while the rigid parts participate in the formation of an effective parallel beta sheet due to hydrogen bonding oriented in the same direction as the large dipoles, and stabilizing the self-assembly in that direction. Molecular dynamics simulations on the self-assembled amphiphiles are performed with periodic boundary conditions in two dimensions. The tendency of the nanostructure to curve around an axis parallel to the dipoles and the beta sheet is revealed by removing the periodic boundary conditions, one direction at a time, leading to the conclusion that a cylindrical micelle would be the most stable one.

Original languageEnglish
Pages (from-to)427-431
Number of pages5
JournalNano Letters
Volume4
Issue number3
DOIs
Publication statusPublished - Mar 2004

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Amphiphiles
Peptides
peptides
dipoles
Molecular dynamics
Boundary conditions
boundary conditions
molecular dynamics
Micelles
Self assembly
field theory (physics)
self assembly
Nanostructures
micelles
Hydrogen bonds
tendencies
Computer simulation
curves
hydrogen
Direction compound

ASJC Scopus subject areas

  • Materials Science(all)

Cite this

On the structure and stability of self-assembled zwitterionic peptide amphiphiles : A theoretical study. / Tsonchev, Stefan; Troisi, Alessandro; Schatz, George C; Ratner, Mark A.

In: Nano Letters, Vol. 4, No. 3, 03.2004, p. 427-431.

Research output: Contribution to journalArticle

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