Supramolecular Recognition in Crystalline Nanocavities through Monte Carlo and Voronoi Network Algorithms

Computational screening of templating molecules enables the discovery new synthesis routes for zeolites. Despite decades work in molecular modeling organic structure-directing agents (OSDAs), development and benchmarking algorithms docking nanoporous materials has received scarce attention. Here, we introduce Voronoi Organic–Inorganic Docker (VOID), a method based on diagrams to dock crystalline materials, release it as Python package. Benchmarks implementation show that generates docked poses up 95 times faster than traditional Monte Carlo scheme. We then evaluate algorithm by obtaining binding energies about 120 zeolite–OSDA pairs industrial relevance. The computed host–guest interactions qualitatively explain experimental outcomes from literature. results further suggest OSDAs synthesize known Finally, exemplify generality VOID inside metal–organic framework metal surface. proposed software provide low-cost computational approach generating molecule–material interfaces.