Jump to main content
Jump to site search
PLANNED MAINTENANCE Close the message box

Scheduled maintenance work on Wednesday 21st October 2020 from 07:00 AM to 07:00 PM (BST).

During this time our website performance may be temporarily affected. We apologise for any inconvenience this might cause and thank you for your patience.


Issue 5, 2017
Previous Article Next Article

Understanding the connection between conformational changes of peptides and equilibrium thermal fluctuations

Author affiliations

Abstract

Despite the increasing evidence that conformational transitions in peptides and proteins are driven by specific vibrational energy pathways along the molecule, the current experimental techniques of analysis do as yet not allow to study these biophysical processes in terms of anisotropic energy flows. Computational methods offer a complementary approach to obtain a more detailed understanding of the vibrational and conformational dynamics of these systems. Accordingly, in this work we investigate jointly the vibrational energy distribution and the conformational dynamics of trialanine peptide in water solution at room temperature by applying the Instantaneous Normal Mode analysis to the results derived from equilibrium molecular dynamics simulations. It is shown that conformational changes in trialanine are triggered by the vibrational energy accumulated in the low-frequency modes of the molecule, and that excitation is caused exclusively by thermal fluctuations of the solute–solvent system, thus excluding the possibility of an intramolecular vibrational energy redistribution process.

Graphical abstract: Understanding the connection between conformational changes of peptides and equilibrium thermal fluctuations

Back to tab navigation

Supplementary files

Article information


Submitted
03 Oct 2016
Accepted
29 Dec 2016
First published
04 Jan 2017

Phys. Chem. Chem. Phys., 2017,19, 3459-3463
Article type
Communication

Understanding the connection between conformational changes of peptides and equilibrium thermal fluctuations

M. A. Soler, J. Zúñiga, A. Requena and A. Bastida, Phys. Chem. Chem. Phys., 2017, 19, 3459
DOI: 10.1039/C6CP06776J

Social activity

Search articles by author

Spotlight

Advertisements