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Quantum chemical study of cyclic dipeptides
Author(s) -
Zhu Yanyan,
Tang Mingsheng,
Shi Xiaoyu,
Zhao Yufen
Publication year - 2006
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.20985
Subject(s) - quantum chemical , chemistry , cyclic peptide , computational chemistry , density functional theory , dipeptide , molecule , stereochemistry , amino acid , organic chemistry , peptide , biochemistry
The preferred conformations of cyclic dipeptides were first studied systemically using the density functional theory (DFT) B3LYP method at the 6‐31G( d ) level. The structural characteristics of cyclic dipeptides were revealed, most of which have not been confirmed until now. Our studies showed that the six‐member main circles of cyclic dipeptides composed of natural L ‐amino acid residues appeared as boat conformations. The important factors that influence conformations of cyclic dipeptides, such as molecular total energy, nuclear repulsion energy, molecular orbit, spatial effects, and reactive mechanism, are discussed in detail. © 2006 Wiley Periodicals, Inc. Int J Quantum Chem, 2007