Selective complexation of alkaline earth metal ions with nanotubular cyclopeptides: DFT theoretical study
Author:
Affiliation:
1. Department of Chemistry
2. Isfahan University of Technology
3. Isfahan 84156-83111
4. Iran
5. Chemistry Department
6. Payame Noor University
7. 19395-4697 Tehran
Abstract
The interaction of alkaline earth metal cations including Be2+, Mg2+, Ca2+, Sr2+ and Ba2+ with cyclic peptides containing 3 or 4 (S) alanine molecules (CyAla3 and CyAla4) was investigated by density functional theory (DFT-CAM-B3LYP and DFT-B3LYP).
Publisher
Royal Society of Chemistry (RSC)
Subject
General Chemical Engineering,General Chemistry
Link
http://pubs.rsc.org/en/content/articlepdf/2015/RA/C4RA08302D
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