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Conformational and electronic properties of met‐enkephalin
Author(s) -
Loew Gilda H.,
Villar Hugo O.,
Cometta Chiara,
Perez Juan J.
Publication year - 1991
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.560400718
Subject(s) - dielectric , chemistry , quantum chemical , enkephalin , embedding , electronic structure , peptide , quantum , characterization (materials science) , computational chemistry , chemical physics , stereochemistry , molecule , nanotechnology , physics , materials science , computer science , organic chemistry , quantum mechanics , biochemistry , artificial intelligence , receptor , opioid
The results of a previous extensive exploration of the conformational space of met‐enkephalin embedding the peptide in a distance dependent dielectric and in continuum dielectrics of constants 10 and 80, are used in an attempt to obtain information regarding the most adequate environmental conditions for the characterization of the bioactive structures of these peptides. To this end, we used experimental information as well as overlaps with PET, a potent opiate narcotic, to select the most promising candidate structures among those obtained in the different environments. A dielectric constant of 80 provides the only two conformations that fulfill all the characteristics inferred for the bioactive form. In a parallel effort, we have begun to examine electronic properties of met‐enkephalin peptides and their dependence on conformation by computing them for nine low energy conformations after reoptimization using the AM1 semiempirical quantum mechanical method.