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Toward engineering efficient peptidomimetics. Screening conformational landscape of two modified dehydroaminoacids
Article first published online: 25 OCT 2013
Copyright © 2013 Wiley Periodicals, Inc.
Volume 101, Issue 1, pages 28–40, January 2014
How to Cite
Buczek, A., Makowski, M., Jewgiński, M., Latajka, R., Kupka, T. and Broda, M. A. (2014), Toward engineering efficient peptidomimetics. Screening conformational landscape of two modified dehydroaminoacids. Biopolymers, 101: 28–40. doi: 10.1002/bip.22264
- Issue published online: 25 OCT 2013
- Article first published online: 25 OCT 2013
- Accepted manuscript online: 20 APR 2013 03:17AM EST
- Manuscript Accepted: 12 APR 2013
- Manuscript Received: 15 FEB 2013
- European Social Fund. Grant Numbers: MEiN/SGI3700/UOpolski/063/2006, 8/WCh/2012-S, POIG 01.01.02-02-003/08-00 projects
Additional Supporting Information may be found in the online version of this article.
Table S1. Selected torsion angles (&cepha_unknown_entity_timesnewroman_00B0;) and relative energies (kcal/mol) of local minima for the glycine diamide [1–4] and for the both isomers of Ac-(E/Z)-ΔPhe-NMe2 
Table S2. Standard backbone angles for the main types of β-turns
Table S3. Structural parameters for the internal X–H···A interactions in the B3LYP/6–311++G** geometries of the compounds in the gas phase
Table S4. Selected conformation parameters and relative energy ΔE (kcal/mol) of Boc-Gly-(E/Z)-ΔPhe-NMe2 conformers in chloroform calculated by B3LYP, M06-2X, MP2/6–311++G(d,p) methods using SMD solvent model
Figure S1. Schematic overview of two out of the several methods of labeling backbone conformers of an amino acid diamide according to their locations on a Ramachandran map.
Figure S2. Types of internal X–H···A interactions
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