Conformational preferences of pseudoproline residues

Article Abstract:

The conformational study on N-acetyl-N'-methylamides of oxazolidine and thiazolidine residues is carried out by using ab initio HF and density functional theory methods with the self-consistent reaction field method in order to examine the effects of the replacement of the [C.sup.[gamma]][H.sub.2] group in the prolyl ring by oxygen or sulfur atoms. The cis populations and rotational barriers to the cis-trans isomerization for both Oxa and Thz dipeptides in chloroform and water are consistent with the experimental values.

Optical properties, Methyl groups, X-ray analysis, Methyl compounds

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Dependence upon basis sets of trans hydrogen-bond (super 13)C-(super 15)N 3-bond and other scalar J-couplings in amide dimers used as peptide models. A density functional theory study

Article Abstract:

B3LYP DFT calculations of trans H-bond scalar (super 13)C-(super 15)N 3-bond J-coupling constants using various basis sets on a model for peptide H-bonds formamide dimer are presented. Other trans H-bond coupling is calculated and their dependence upon basis set, relative dominance by the FC terms and potential utility for peptide structural studies are considered.

Usage, Amino acids, Chemical properties

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Through hydrogen-bond vibrational coupling in hydrogen-bonding chains of 4-pyridones with implications for peptide amide I absorptions: Density functional theory compared with transition dipole coupling

Article Abstract:

The importance of coupling C=O and N-H through H-bonds is demonstrated through H-bonding chains of 4-pyridones.

Carbon

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