Issue 4, 2016

Helix handedness inversion in arylamide foldamers: elucidation and free energy profile of a hopping mechanism

Abstract

We report the first atomistic level description of the handedness inversion mechanism for helical arylamide foldamers. The key process in the handedness inversion is the simultaneous unfolding and folding of two adjacent aryl–aryl linkages, propagating from a helix terminus along the strand. Intermediates along the inversion pathway have a common feature – a single unfolded aryl–aryl linkage (through Caryl–Camide rotation) connecting two helical segments of opposite handedness. This explicit solvent metadynamics study also provides thorough quantitative free energy information for each step of the previously uncharacterized inversion pathway.

Graphical abstract: Helix handedness inversion in arylamide foldamers: elucidation and free energy profile of a hopping mechanism

  • This article is part of the themed collection: Foldamers

Supplementary files

Article information

Article type
Communication
Submitted
22 aug 2015
Accepted
28 sep 2015
First published
28 sep 2015

Chem. Commun., 2016,52, 669-672

Author version available

Helix handedness inversion in arylamide foldamers: elucidation and free energy profile of a hopping mechanism

A. M. Abramyan, Z. Liu and V. Pophristic, Chem. Commun., 2016, 52, 669 DOI: 10.1039/C5CC07060K

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