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Updated: Jun 28, 2026

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Published on: April 8, 2020
A user-friendly Matlab program and GUI for the pseudorotation analysis of saturated five-membered ring systems based
Pieter M S Hendrickx1, José C Martins
1NMR and Structure Analysis Unit, Ghent University, Ghent, Belgium. pieter.hendrickx@ugent.be
A new, user-friendly program analyzes five-membered ring conformations using scalar coupling constants. This tool enhances the study of heterocyclic scaffolds in pharmaceutical and nucleic acid chemistry.
Area of Science:
- Organic Chemistry
- Computational Chemistry
- Medicinal Chemistry
Background:
- Five-membered heterocyclic rings are crucial scaffolds in pharmaceutical research and nucleic acid chemistry.
- Characterizing the conformational features of these rings is essential for understanding their properties.
- Analysis of 3J(HH) scalar coupling constants provides a method for conformational characterization.
Purpose of the Study:
- To develop a user-friendly program for calculating five-membered ring conformations.
- To facilitate the interpretation of conformational analysis results through graphical output.
- To improve the accessibility of conformational calculations for the chemical community.
Main Methods:
- Development of a freely available program with a graphical user interface (GUI).
- Implementation of interactive definition of coupling constants and electronegativity parameters.
- Utilization of scalar coupling constant data for conformational analysis.
Main Results:
- A versatile program for calculating five-membered ring conformations has been created.
- The program allows users to select various operational modes and parameterizations.
- Graphical output aids in visualizing and interpreting conformational space, as demonstrated with 4'-thio-2'-deoxynucleoside analogs.
Conclusions:
- A user-friendly Matlab interface for conformational calculations has been successfully developed and tested.
- This tool significantly enhances the accessibility of conformational analysis for chemists.
- The developed program aids in the study of heterocyclic compounds in various chemical disciplines.
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