Keio University Human Biology-Microbiome-Quantum Research Center (WPI-Bio2Q) held a seminar as follows.

14:00 -15:00, March 16, 2026

Venue:
5F Meeting Room, Center for Integrated Medical Research, Shinanomachi Campus, Keio University

Yikuan YU
Department of Applied Chemistry, School of Engineering, Fujita Laboratory
The University of Tokyo, Japan

“Conformational Control in Confined Cavities: Structural Elucidation of Elusive Bioactive Small Molecules”

Bioactive small molecules in the ~400–1200 Da range can be elusive structural targets. In solution they often sample rapidly interconverting conformers, obscuring a single bio-relevant 3D structure and stereochemistry. This talk presents conformational control in confined cavities, where analyte molecules are captured inside pre-formed crystalline cages and the cavity microenvironment is tuned to bias and select specific conformations, effectively acting as an adjustable molecular clamp for flexible analytes. Confinement converts a fluctuating ensemble into a structurally readable state, enabling X-ray structural elucidation without requiring the analyte to crystallize on its own. Selected case studies highlight how cavity-guided conformational selection clarifies stereochemistry and key conformational features across diverse bioactive scaffolds, including macrocyclic and polyether-like frameworks.