title: Mechanism of the fast exchange between bound and free guests in cucurbit[7]uril-guest systems.
abstract: The fast exchange is found to be due to the mismatch between the hydrophobic interaction inside the CB[7] cavity and the ion-dipole/hydrogen-bonding interactions in the port region of the CB[7]. This mismatch also induces the multi-step separation process between guest and CB[7] molecules, as elucidated by molecular dynamics simulation.
authors.affiliation: Key Laboratory of Bioorganic Phosphorous Chemistry and Chemical Biology, Department of Chemistry, Tsinghua University, Beijing, 100084, PR China.
authors.forename: Ji-Sheng
authors.initials: JS
authors.lastname: Yu
authors.forename: Fu-Gen
authors.initials: FG
authors.lastname: Wu
authors.forename: Le-Fu
authors.initials: LF
authors.lastname: Tao
authors.forename: Jun-Jie
authors.initials: JJ
authors.lastname: Luo
authors.forename: Zhi-Wu
authors.initials: ZW
authors.lastname: Yu
mesh_terms: D001952:Bridged-Ring Compounds / Q000737:chemistry*; D002151:Calorimetry; D006860:Hydrogen Bonding; D057927:Hydrophobic and Hydrophilic Interactions; D007093:Imidazoles / Q000737:chemistry*; D007477:Ions / Q000737:chemistry; D009682:Magnetic Resonance Spectroscopy; D008968:Molecular Conformation; D056004:Molecular Dynamics Simulation; D047028:Macrocyclic Compounds; D000099246:Cucurbit(n)urils
chemical_list: D001952:Bridged-Ring Compounds; D007093:Imidazoles; D007477:Ions; C456276:cucurbit(7)uril; D047028:Macrocyclic Compounds; D000099246:Cucurbit(n)urils