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Journal
2010 | 8 | 3 | 566-575
Article title

Structure of isolated tyrosyl-glycyl-glycine tripeptide. A comparative conformational study with peptides containing an aromatic ring

Content
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Languages of publication
EN
Abstracts
EN
The potential energy surface (PES) of tyrosyl-glycyl-glycine (YGG) tripeptide in solution was explored using EDMC (Electrostatically Driven Monte Carlo) and in the gas-phase by means of ab initio quantum chemical calculations. The theoretical computational analysis revealed that this tripeptide possesses a significant molecular flexibility. A C7 backbone conformation was the most energetically preferred for the central Gly residue, using both methodologies. Some new stable conformers that have not been previously reported were identified in the gas phase as well. This study points out the interplay of backbone and side-chain contributions in determining the relative stabilities of energy minima. In addition, the peptide backbone of YGG was compared with other small peptides containing aromatic side-chains (Phe-Gly-Gly and Trp-Gly-Gly). The comparison with experimental X-ray results was also satisfactory. [...]
Publisher

Journal
Year
Volume
8
Issue
3
Pages
566-575
Physical description
Dates
published
1 - 6 - 2010
online
25 - 4 - 2010
Contributors
  • Department of Chemistry. Faculty of Chemistry, Biochemistry and Pharmacy, National University of San Luis, Chacabuco, 917 - 5700, San Luis, Argentina
  • Department of Chemistry. Faculty of Chemistry, Biochemistry and Pharmacy, National University of San Luis, Chacabuco, 917 - 5700, San Luis, Argentina
author
  • Department of Chemistry. Faculty of Chemistry, Biochemistry and Pharmacy, National University of San Luis, Chacabuco, 917 - 5700, San Luis, Argentina
  • Department of Chemistry. Faculty of Chemistry, Biochemistry and Pharmacy, National University of San Luis, Chacabuco, 917 - 5700, San Luis, Argentina, amrodri@unsl.edu.ar
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Document Type
Publication order reference
Identifiers
YADDA identifier
bwmeta1.element.-psjd-doi-10_2478_s11532-010-0015-1
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