Determining the structure of interfacial peptide films: comparing neutron reflectometry and molecular dynamics simulations

Xue, Ying, He, Lizhong, Middelberg, Anton P. J., Mark, Alan E. and Poger, David (2014) Determining the structure of interfacial peptide films: comparing neutron reflectometry and molecular dynamics simulations. Langmuir, 30 33: 10080-10089. doi:10.1021/la501715h


Author Xue, Ying
He, Lizhong
Middelberg, Anton P. J.
Mark, Alan E.
Poger, David
Title Determining the structure of interfacial peptide films: comparing neutron reflectometry and molecular dynamics simulations
Journal name Langmuir   Check publisher's open access policy
ISSN 1520-5827
0743-7463
Publication date 2014-01-01
Sub-type Article (original research)
DOI 10.1021/la501715h
Volume 30
Issue 33
Start page 10080
End page 10089
Total pages 10
Place of publication Washington, DC, United States
Publisher American Chemical Society
Collection year 2015
Language eng
Abstract The peptides AM1 and Lac21E self-organize into switchable films at an air-water interface. In an earlier study, it was proposed that both AM1 and Lac21E formed monolayers of α-helical peptides based on consistency with neutron reflectivity data. In this article, molecular dynamics simulations of assemblies of helical and nonhelical AM1 and Lac21E at an air-water interface suggest some tendency for the peptides to spontaneously adopt an α-helical conformation. However, irrespective of the structure of the peptides, the simulations reproduced not only the structural properties of the films (thickness and distribution of the hydrophobic and hydrophilic amino acids) but also the experimental neutron reflectivity measurements at different contrast variations. This suggests that neutron reflectometry alone cannot be used to determine the structure of the peptides in this case. However, together with molecular dynamics simulations, it is possible to obtain a detailed understanding of peptide films at an atomic level.
Q-Index Code C1
Q-Index Status Confirmed Code
Institutional Status UQ

 
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