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MoloVol: An Easy-to-Use Tool for Calculating Volumes, Surfaces Areas, and Cavities

par Lavendomme, Roy ;Maglic, Jasmin
Référence REncontres de Chimie Organique et Biologique (19th: March 2024: Aussois, France)
Publication Non publié, 2024

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Résumé :

Cavities are a ubiquitous feature of chemical structures encountered in various fields ranging from supramolecular chemistry to molecular biology. They are involved in the encapsulation, transport, and transformation of guest molecules, thus necessitating a precise and accessible tool for estimating and visualizing their size and shape. MoloVol is a free, open-source software parametrizable through a user-friendly graphic interface developed for calculating a range of geometric features of chemical structures. MoloVol utilizes up to two spherical probes to define cavities, surfaces, and volumes. The general scope of the program utility and its algorithms were previously reported. This poster presents the utility of MoloVol for the characterization of cavities in macrocyclic and cage compounds (Fig. 1). MoloVol is available on Windows, macOS, and Linux distributions at https://molovol.com