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

Ara M. Abramyan; Zhiwei Liu; Vojislava Pophristic

doi:10.1039/c5cc07060k

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

Ara M. Abramyan, Zhiwei Liu, Vojislava Pophristic

Research output: Contribution to journal › Article › peer-review

18 Scopus citations

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 C_aryl-C_amide 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.

Original language	English (US)
Pages (from-to)	669-672
Number of pages	4
Journal	Chemical Communications
Volume	52
Issue number	4
DOIs	https://doi.org/10.1039/c5cc07060k
State	Published - 2016
Externally published	Yes

All Science Journal Classification (ASJC) codes

Catalysis
Electronic, Optical and Magnetic Materials
Ceramics and Composites
Chemistry(all)
Surfaces, Coatings and Films
Metals and Alloys
Materials Chemistry

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title = "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.",

author = "Abramyan, {Ara M.} and Zhiwei Liu and Vojislava Pophristic",

note = "Funding Information: This research was supported by the NSF grants MSN-1049771 and MRI CHE-1229564. Publisher Copyright: {\textcopyright} 2016 The Royal Society of Chemistry.",

year = "2016",

doi = "10.1039/c5cc07060k",

language = "English (US)",

volume = "52",

pages = "669--672",

journal = "Chemical Communications",

issn = "1359-7345",

publisher = "Royal Society of Chemistry",

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TY - JOUR

T1 - Helix handedness inversion in arylamide foldamers

T2 - Elucidation and free energy profile of a hopping mechanism

AU - Abramyan, Ara M.

AU - Liu, Zhiwei

AU - Pophristic, Vojislava

PY - 2016

Y1 - 2016

N2 - 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.

AB - 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.

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DO - 10.1039/c5cc07060k

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SP - 669

EP - 672

JO - Chemical Communications

JF - Chemical Communications

IS - 4

ER -

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

Abstract

All Science Journal Classification (ASJC) codes

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