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 avg 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

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