par Lavendomme, Roy 
;Maglic, Jasmin
Référence Chemical Research in Flanders - Chemistry Conference for Young Scientists (CRF-ChemCYS 2022) (2022: Blankenberge, Belgium)
Publication Non publié, 2022
;Maglic, JasminRéférence Chemical Research in Flanders - Chemistry Conference for Young Scientists (CRF-ChemCYS 2022) (2022: Blankenberge, Belgium)
Publication Non publié, 2022
Poster de conférence
| Résumé : | Cavities are a ubiquitous feature of chemical structures encountered in various fields ranging from supramolecular chemistry to porous materials. 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.[1] This poster presents the utility of MoloVol for the characterization of cavities in macrocycles, cage compounds, and porous materials. Molovol is available on Windows, macOS, and Linux distributions at https://molovol.com |
