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Updated: Jun 24, 2026

Profiling Ubiquitin and Ubiquitin-like Dependent Post-translational Modifications and Identification of Significant Alterations
Published on: November 7, 2019
Analyzing Kullback-Leibler information profiles: an indication of their chemical relevance
Alex Borgoo1, Pablo Jaque, Alejandro Toro-Labbé
1Vrije Universiteit Brussel (Free University of Brussels VUB), Departement of General Chemistry (ALGC), Pleinlaan, 2, 1050, Brussels, Belgium. aborgoo@vub.ac.be
Abstract:
The Kullback-Leibler information deficiency is evaluated along molecular internal rotational or vibrational coordinates and along the intrinsic reaction coordinate for several reactions (intra- and intermolecular proton transfer and SN2 reaction). For the first time an in depth analysis of the information deficiency along the reaction path is reported. The results are consistent with the Hammond postulate, indicating that the information profiles contain relevant chemical information. A local version of the information deficiency is defined by considering Hirshfeld's partitioning of atoms in molecules. The analysis of the local information profiles permits the identification of the atoms taking part in the electron reorganization processes.
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