MoloVol : an easy-to-use program for analyzing cavities, volumes and surface areas of chemical structures
© Maglic and Lavendomme 2022.
| Veröffentlicht in: | Journal of applied crystallography. - 1998. - 55(2022), Pt 4 vom: 01. Aug., Seite 1033-1044 |
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| Format: | Online-Aufsatz |
| Sprache: | English |
| Veröffentlicht: |
2022
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| Zugriff auf das übergeordnete Werk: | Journal of applied crystallography |
| Schlagworte: | Journal Article cavities computer programs surface area voids volume |
| Zusammenfassung: | © Maglic and Lavendomme 2022. 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, a free user-parametrizable open-source software, developed for calculating a range of geometric features for both unit-cell and isolated structures, is presented here. MoloVol utilizes up to two spherical probes to define cavities, surfaces and volumes. The program was optimized by combining an octree data structure with voxel-partitioned space, allowing for even high-resolution protein structure calculations on reasonable timescales. MoloVol comes with a user-friendly graphic interface along with a command-line interface for high-throughput calculations. It was written in C++ and is available on Windows, macOS and Linux distributions |
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| Beschreibung: | Date Revised 03.11.2023 published: Electronic-eCollection Citation Status PubMed-not-MEDLINE |
| ISSN: | 0021-8898 |
| DOI: | 10.1107/S1600576722004988 |