Helix handedness inversion in arylamide foldamers: elucidation and free energy profile of a hopping mechanism
| Autor: | Zhiwei Liu, Vojislava Pophristic, Ara M. Abramyan |
|---|---|
| Rok vydání: | 2015 |
| Předmět: |
Free energy profile
010405 organic chemistry Chemistry Metals and Alloys Metadynamics Energy information Nanotechnology General Chemistry 010402 general chemistry 01 natural sciences Inversion (discrete mathematics) Catalysis 0104 chemical sciences Surfaces Coatings and Films Electronic Optical and Magnetic Materials Mechanism (engineering) Folding (chemistry) Crystallography Helix Materials Chemistry Ceramics and Composites Alpha helix |
| Zdroj: | Chemical communications (Cambridge, England). 52(4) |
| ISSN: | 1364-548X |
| Popis: | 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. |
| Databáze: | OpenAIRE |
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