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Updated: Aug 1, 2026
12:05
Production of Disulfide-stabilized Transmembrane Peptide Complexes for Structural Studies
Published on: March 6, 2013
Vicinal disulfide bridge conformers by experimental methods and by ab initio and DFT molecular computations
Ilona Hudáky1, Zoltán Gáspári, Oliviero Carugo
1Department of Organic Chemistry, Eötvös Loránd University, Budapest, Hungary.
Proteins
|March 5, 2004
Summary
Computational and experimental data reveal that vicinal disulfide bridges in peptides can adopt various beta-turn structures. This finding is crucial for understanding protein folding and stability.
Area of Science:
- Biochemistry
- Computational Chemistry
- Structural Biology
Background:
- Vicinal disulfide bridges are critical for protein structure and function.
- Understanding their conformational preferences is essential for predicting protein stability and interactions.
Purpose of the Study:
- To systematically compare experimental and computational data on vicinal disulfide bridges in peptides.
- To characterize the conformational properties of amino acid sequence units with vicinal disulfide bridges.
Main Methods:
- Ab initio and density functional theory (DFT) calculations were performed on model compounds and peptides.
- Conformational analysis of amino acid sequence units from the Protein Data Bank (PDB).
- Computational precision was validated using frequency calculations and solvent model optimization.
Main Results:
- The oxo-[Cys-Cys] unit was found to accommodate multiple beta-turn types (I, II, VIa, VIb, VIII).
- Analysis included amino acid backbone conformations, amide bond isomerism, and ring puckering.
- Computational and experimental data showed good agreement for structural and stability aspects.
Conclusions:
- Vicinal disulfide bridges exhibit significant conformational flexibility.
- The computational models employed accurately represent the structural and stability data of these bridges.
- These findings contribute to a deeper understanding of peptide and protein structural motifs.
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