Complexation of α-/β-cyclodextrins with Amino Acids Studied by Ion Mobility-Mass Spectrometry and Molecular Dynamics Simulations

摘要

Gas-phase structures of the complexes of α-/β-cyclodextrin (α-/β-CD) with Gly, Leu and Phe are investigated by ion mobility-mass spectrometry (IMMS). The complex ions possess almost the same collision cross sections (CCS) in β-CDs, while differences were observed in α-CDs. The experimental results indicated the exclusion structures of [α-CD+Leu]- and [α-CD+Phe]- ions and the other ions are of inclusion structures. To further verify the experimental observations, complex structures are calculated via molecular dynamics simulations and their relative CCS and free energy components are also discussed.