par Lavendomme, Roy 
;Maglic, Jasmin
Référence International Symposium on Macrocyclic and Supramolecular Chemistry (18th: May 2024: Hangzhou, China)
Publication Non publié, 2024
;Maglic, JasminRéférence International Symposium on Macrocyclic and Supramolecular Chemistry (18th: May 2024: Hangzhou, China)
Publication Non publié, 2024
Poster de conférence
| 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 |
