Conformational landscape of β-cyclodextrin: a computational resource for host-guest modeling in supramolecular systems.

ABSTRACT: β-Cyclodextrin (β-CD) is a widely used host molecule in supramolecular chemistry, pharmaceutical formulations, and chiral recognition. However, its conformational flexibility, critical to the thermodynamics and geometry of its inclusion complexes, is often underrepresented in computational modeling. In this study, we present a large-scale conformational analysis of β-CD to support accurate modeling of its inclusion complexes. A total of 437 β-CD conformations were extracted from 293 Cambridge Structural Database entries and optimized using B3LYP-D3/6-31G(d,p) both in vacuo and with an implicit water PCM model. Hierarchical clustering of Gibbs free energies revealed 18 major conformational clusters (in vacuo) and 17 (PCM) spanning approximately 40 kcal/mol. Simulated annealing and quench dy

SUBMITTER: Napiorkowska E 

PROVIDER: S-EPMC12586411 | biostudies-literature | 2025 Nov

REPOSITORIES: biostudies-literature