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Metadynamics Simulations on the Key Factors of Handedness Induction for the N/C-Terminal Substituted Quinoline Oligoamide Foldamers
  • caihua zhou,
  • zhiwei liu,
  • yannv guo
caihua zhou
Xianyang Normal University

Corresponding Author:xbdxzch@126.com

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zhiwei liu
University of the Sciences in Philadelphia Department of Chemistry and Biochemistry
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yannv guo
Northwest University
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Metadynamics simulation has been used to describe the conformational energy landscapes of several helical quinoline oligoamides bearing β-pinene-derived pyridine at either the C or N terminus. Based on the experimental results, helix-sense preference for four types of foldamers with the chiral terminal group has been verified. To compare to the key factors of inducing handedness to helical-sense preference, a terminal group with three hydrogen bond sites is designed and corresponding foldamers are built. The calculated results show the delocalization effect and steric hindrance mainly responsible for a particular helix-sense preference for the investigated foldamers. The more hydrogen bonds between the terminal group and oligoamide units are formed, the more stable foldamers are.
15 Jan 2022Submitted to International Journal of Quantum Chemistry
17 Jan 2022Submission Checks Completed
17 Jan 2022Assigned to Editor
02 Feb 2022Reviewer(s) Assigned
16 Feb 2022Review(s) Completed, Editorial Evaluation Pending
18 Feb 2022Editorial Decision: Revise Major
06 Mar 20221st Revision Received
15 Mar 2022Submission Checks Completed
15 Mar 2022Assigned to Editor
15 Mar 2022Reviewer(s) Assigned
08 Apr 2022Review(s) Completed, Editorial Evaluation Pending
08 Apr 2022Editorial Decision: Accept