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Unfolding Dynamics of a Photoswitchable Helical Peptide

Auvray, Francois; Hirst, Jonathan D.

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Francois Auvray


We present an atomistic force field for the azo-moiety of the photoswitchable FK-11-X peptide. We use the parameters to study the unfolding of the peptide through molecular dynamics simulations. The unfolded ensemble contains many different structures, ranging from a partially unfolded peptide to a fully unfolded structure. The averaged computed far-ultraviolet circular dichroism (CD) spectrum of the set of structures, which was simulated using the newly developed force field, agrees well with experiment. The rate of the simulated unfolding process was estimated to have a time constant of 5.80 ± 0.03 ns from the time evolution of the CD spectrum of the peptide, computed from the backbone conformations sampled over 40 simulated trajectories. Our estimated time constant is faster than, but not inconsistent with, previous experimental estimates from time-resolved infrared and optical rotatory dispersion spectroscopy.


Auvray, F., & Hirst, J. D. (2020). Unfolding Dynamics of a Photoswitchable Helical Peptide. Journal of Physical Chemistry B, 124(26), 5380-5392.

Journal Article Type Article
Acceptance Date Jun 9, 2020
Online Publication Date Jun 9, 2020
Publication Date Jul 2, 2020
Deposit Date Jun 15, 2020
Publicly Available Date Jun 10, 2021
Journal The journal of physical chemistry. B
Print ISSN 1520-6106
Electronic ISSN 1520-5207
Publisher American Chemical Society
Peer Reviewed Peer Reviewed
Volume 124
Issue 26
Pages 5380-5392
Keywords Physical and Theoretical Chemistry; Materials Chemistry; Surfaces, Coatings and Films
Public URL
Publisher URL
Additional Information This document is the Accepted Manuscript version of a Published Work that appeared in final form in Journal of Physical Chemistry B copyright © American Chemical Society after peer review and technical editing by the publisher. To access the final edited and published work see


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