Host-Guest Chemistry in the Gas Phase: Investigation of the Charge Shifts and Protein Conformation Dynamics Using Cucurbit6uril

摘要

1. We have probed distinct structural change mechanisms and dynamics of Ub by host-guest chemistry with CB[6] at the molecular level using ESI- MS combined with MD simulations. 2. Small residual changes by host-guest interactions can induce dramatic structural change of the protein, which is an important factor for designing building blocks for biologically functional supramolecular architectures using proteins and synthetic host molecules.