Theoretical conformational analysis of cyclic hexadepsipeptides. Enniatins
โ Scribed by E. M. Popov; V. Z. Pletnev; A. V. Evstratov; V. T. Ivanov; Yu. A. Ovchinnikov
- Book ID
- 112371037
- Publisher
- Springer
- Year
- 1970
- Tongue
- English
- Weight
- 490 KB
- Volume
- 6
- Category
- Article
- ISSN
- 0009-3130
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The allowed conformations of the p-receptor-selective cyclic opioid peptide analog H-Tyr-D-Om-Phe-Asp-NH, were determined using a grid search through the entire conformational space. Energy mnimization of the 13-membered ring structure lacking the exocyclic Tyr' residue and the Phe3 side chain using
Ab initio SCF and CI calculations xc reported which find the cyclic conformer of czone to Iic 16 kczl/mole above the preferred (open-chain) form of this substance. Polarization functions ir! the A0 basis set are found to be quite important in this dctcrmination, strongly favorin g the cyclic species