title: Complexation mechanism of cucurbit[6]uril with hexamethylene diammonium cations in saline solution.
abstract: Binding of cucurbit[6]uril (CB[6]) with the hexamethylene diammonium cation (HD(2+)) in the presence of sodium ions is elucidated at the atomic level. The most probable complex of CB[6] in saline solution is found to be CB[6]:Na(+). A two-stage binding process of CB[6]:Na(+) with HD(2+) is proposed.
authors.affiliation: State Key Laboratory of Medicinal Chemical Biology, Nankai University, Tianjin, 300071, China.
authors.forename: Peng
authors.initials: P
authors.lastname: Liu
authors.forename: Xueguang
authors.initials: X
authors.lastname: Shao
authors.forename: Christophe
authors.initials: C
authors.lastname: Chipot
authors.forename: Wensheng
authors.initials: W
authors.lastname: Cai
mesh_terms: D064751:Ammonium Compounds / Q000737:chemistry*; D001952:Bridged-Ring Compounds / Q000737:chemistry*; D007093:Imidazoles / Q000737:chemistry*; D008958:Models, Molecular; D056004:Molecular Dynamics Simulation; D012965:Sodium Chloride / Q000737:chemistry*; D013816:Thermodynamics; D047028:Macrocyclic Compounds; D000099246:Cucurbit(n)urils
chemical_list: D064751:Ammonium Compounds; D001952:Bridged-Ring Compounds; D007093:Imidazoles; D012965:Sodium Chloride; C454805:cucurbit(6)uril; D047028:Macrocyclic Compounds; D000099246:Cucurbit(n)urils