Matlab Pseudorotation GUI

This is an application built to be a Matlab interface that can be used for the calculation of conformations of five-membered ring systems that use experimental NMR data.

The advent of combinatorial chemistry has revived the interest in five-membered heterocyclic rings as scaffolds in pharmaceutical research. They are also the target of modifications in nucleic acid chemistry.

Hence, the characterization of their conformational features is of considerable interest. This can be accomplished from the analysis of the 3JHH scalar coupling constants.

For this purpose, a freely available program including an easy-to-use graphical user interface (GUI) has been developed for the calculation of five-membered ring conformations from scalar coupling constant data.

A variety of operational modes and parameterizations can be selected by the user, and the coupling constants and electronegativity parameters can be defined interactively.

This program includes the option to generate high-quality graphical output of the conformational space accessible to a five-membered ring.