Conformational preferences of proline oligopeptides

Article Abstract:

The terminally blocked proline oligopeptides were investigated by a conformational study using the ab inito Hartree-Fock level theory to explore the preference and transition between polyproline II (PPII) and polyproline I (PPI). The results indicate that each of the proline oligopeptides could exist as an ensemble of conformations with the trans and cis peptide bonds in solutions, although the PPII-like structure with all trans peptide bonds is dominantly preferred.

Analysis, Oligopeptides, Structure, Hartree-Fock approximation

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Conformational preferences of non-prolyl and prolyl residues

Article Abstract:

The conformational study on Ac-Ala-NHMe (the alanine dipeptide) and Ac-Pro-NHMe (the proline dipeptide) is conducted using ab initio HF and density functional methods with the self-consistent reaction field method. The cis-trans isomerization for the non-prolyl and prolyl peptide bonds is proven to be entirely enthalpy driven in the gas phase and in the solutions by analysis of the contributions to rotational barriers.

Usage, Isomerization, Density functionals, Density functional theory, Alanine

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Ring flip of proline residue via the transition state with an envelope conformation

Article Abstract:

The ring flip of proline residue in N-acetyl-L-proline-N'-methylamide (Ac-Pro-NHMe) with trans and cis peptide bonds are studied by adiabatic optimizations along the torsion angle chi of the prolyl ring at the HF/6-31+G(d) level. The results are obtained by analyzing the potential energy surface, torsion angles and the local minima.

Surface chemistry, Properties

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