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Inside Cover: Computational Prediction and Rationalization, and Experimental Validation of Handedness Induction in Helical Aromatic Oligoamide Foldamers (Chem. Eur. J. 15/2017)
Author(s) -
Liu Zhiwei,
Hu Xiaobo,
Abramyan Ara M.,
Mészáros Ádám,
Csékei Márton,
Kotschy András,
Huc Ivan,
Pophristic Vojislava
Publication year - 2017
Publication title -
chemistry – a european journal
Language(s) - English
Resource type - Reports
SCImago Journal Rank - 1.687
H-Index - 242
eISSN - 1521-3765
pISSN - 0947-6539
DOI - 10.1002/chem.201700131
Subject(s) - metadynamics , rationalization (economics) , cover (algebra) , biasing , chemistry , computational chemistry , computer science , molecular dynamics , engineering , voltage , philosophy , epistemology , mechanical engineering , electrical engineering
Helix handedness bias can occur in aromatic oligoamides under the influence of certain terminal chiral groups. To avoid potentially labor‐intensive experimental screening of numerous chiral groups, a team of computational and experimental scientists have developed a computational approach that predicts chiral group biasing potential. Initially, known systems were studied by metadynamics to assess the accuracy of computational prediction. Such predictions, followed by synthesis, were then used for investigating new biasing groups, resulting in effective handedness induction. More information can be found in the Full Paper by I. Huc, V. Pophristic et al. on page 3605 ff.