Front Cover: CaviDAC: Computational Prediction of Cavity Volumes in Calixarenes via Tessellation and Divide‐and‐Conquer Algorithms (Adv. Theory Simul. 2/2026)
Abstract
Visualization of the concept of calculating free molecular volume in calixarenes. The human hand symbolizes pre-processing stage, background code is the core of the divide-and-conquer algorithm for convex hull construction, and robot illustrates the CaviDAC software that provides the output volume. More details can be found in the Research Article by Ekaterina V. Skorb, Anton A. Muravev, and co-workers (DOI: 10.1002/adts.202501444).
Fields of Study & Subjects
Supramolecular Chemistry and Complexes
Advanced Physical and Chemical Molecular Interactions
Computational Drug Discovery Methods
Publication details
- Journal / source
- Advanced Theory and Simulations
- Volume
- 9
- Issue
- 2
- Publication date
- 1 February 2026
- Language
- EN