Issue 5, 2017

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

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

Supplementary files

Article information

Article type
Communication
Submitted
03 10 2016
Accepted
29 12 2016
First published
04 1 2017

Phys. Chem. Chem. Phys., 2017,19, 3459-3463

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

To request permission to reproduce material from this article, please go to the Copyright Clearance Center request page.

If you are an author contributing to an RSC publication, you do not need to request permission provided correct acknowledgement is given.

If you are the author of this article, you do not need to request permission to reproduce figures and diagrams provided correct acknowledgement is given. If you want to reproduce the whole article in a third-party publication (excluding your thesis/dissertation for which permission is not required) please go to the Copyright Clearance Center request page.

Read more about how to correctly acknowledge RSC content.

Social activity

Spotlight

Advertisements