### Abstract

Ab initio Hartree-Fock (RHF/3-21G* and RHF/6-31G(d)) and density functional (B3LYP/6-31G(d)) molecular computations were performed on N-acetyl-4-hydroxy-L-proline-N′-methylamide with varying torsional angles ω_{0},ω_{1},ψ,χ_{1}, and χ _{5}; while the φ torsional angle is restricted in the vicinity of -60° (ω_{0},ω_{1},ψ,χ_{1}, and χ_{5} are 'governing coordinates' and other torsional angles χ_{0,}χ_{2},χ_{3},χ_{4} change with respect to them). The computed results of N-acetyl-4-hydroxy-L-proline- N′-methylamide were then compared to those previously reported for the proline residue at the RHF/6-31+G* level of theory. The calculated torsional angles of the hydroxyproline and proline residues were remarkably similar. When optimized torsional angle values of hydroxyproline were compared to those of proline, a strong correlation was observed (R^{2}=0.9997).

Original language | English |
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Pages (from-to) | 285-289 |

Number of pages | 5 |

Journal | Journal of Molecular Structure: THEOCHEM |

Volume | 666-667 |

DOIs | |

Publication status | Published - Dec 29 2003 |

### Keywords

- Ab initio
- Backbone conformation
- Cis-trans isomerism
- Collagen
- Conformer
- Density functional geometry optimizations
- Hartree-Fock
- Hydroxyproline
- Proline
- Ring puckering

### ASJC Scopus subject areas

- Biochemistry
- Condensed Matter Physics
- Physical and Theoretical Chemistry

## Fingerprint Dive into the research topics of 'Predicting the conformational preferences of N-acetyl-4-hydroxy-L-proline- N′-methylamide from the proline residue'. Together they form a unique fingerprint.

## Cite this

*Journal of Molecular Structure: THEOCHEM*,

*666-667*, 285-289. https://doi.org/10.1016/j.theochem.2003.08.033