TOPISO3DViewer: Enhancing Topological Analysis through 3D Isosurfaces

We present TOPISO3DViewer, a software with a user-friendly graphical interface, that generates three-dimensional maps to analyze descriptors based on the Quantum Theory of Atoms in Molecules (QTAIM), applied in periodic and nonperiodic systems. The software also automates the launching of topologica...

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Bibliographic Details
Published in:Journal of chemical information and modeling 2023-04, Vol.63 (7), p.1999
Main Authors: Silva, Jeronimo F, Fabris, Guilherme S L, Sambrano, Julio R, Albuquerque, Anderson R, Maia, Ary S
Format: Article
Language:English
Subjects:
Critical point
Electron density
Mathematical analysis
Quantum theory
Software
Three dimensional analysis
Topology
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Description
Summary:We present TOPISO3DViewer, a software with a user-friendly graphical interface, that generates three-dimensional maps to analyze descriptors based on the Quantum Theory of Atoms in Molecules (QTAIM), applied in periodic and nonperiodic systems. The software also automates the launching of topological analysis calculations through the TOPOND package and generates a report that facilitates the identification of the values of the calculated descriptors, in the Bond Critical Points (BCP) and Critical Points of the Laplacian of the electron density (LCP), facilitating the classification of chemical interactions. The map projects created can be stored in the form of HTML files, for later consultation through any type of browser. For validation of the software, several systems with 0–3D dimensions were studied. In addition, the topology of urea molecular crystal and its isolated molecule were revisited.
ISSN:1549-9596
1549-960X
DOI:10.1021/acs.jcim.3c00302