Study on the interaction of uranyl with sulfated beta-cyclodextrin by   affinity capillary electrophoresis and molecular dynamics simulation

doi:10.1002/elps.201600074

CORC > 北京大学 > 化学与分子工程学院

	Study on the interaction of uranyl with sulfated beta-cyclodextrin by affinity capillary electrophoresis and molecular dynamics simulation
	Li, Linnan ; Zhang, Yiding ; Li, Xianjiang ; Shen, Sensen ; Huang, Hexiang ; Bai, Yu ; Liu, Huwei
刊名	ELECTROPHORESIS
	2016
关键词	Affinity capillary electrophoresis Molecular dynamics simulation Sulfated beta-cyclodextrin Uranyl PLASMA-MASS SPECTROMETRY DEPLETED URANIUM BINDING CONSTANTS SEQUESTERING AGENTS IONS COMPLEXATION SPECIATION HYPHENATION ACTINIDES PROTEINS
DOI	10.1002/elps.201600074
英文摘要	The study on sulfated beta-cyclodextrin binding to uranyl ion helps to get a better understanding of uranyl compounds' intermolecular interaction mechanism and facilitates the structure-based design of uranyl binding molecules. Here we investigated the electromigration of the inclusion complex by using affinity capillary electrophoresis in acidic solution. The binding constant was determined to be logK = 2.96 +/- 0.02 (R-2 = 0.996) through nonlinear regression approach. The possible configurations and structural features of the inclusion complex were further studied by molecular dynamics simulation. The results suggest the distinctions of coordination environment and hydration compared with bare uranyl ion in aqueous solution. Thus, two water oxygen atoms coordinated with uranyl in the first hydration shell at 2.55 angstrom instead of five in the same distance range. The binding free energy was calculated as -12.10 +/- 1.46 kcal/mol by means of thermodynamic perturbation method. The negative value indicates that the process of S-beta-CD capture uranyl ion in the aqueous media is spontaneous.; Collaboration Program of Sichuan Institute of Materials and Technology; Ministry of Science and Technology of China (Foundation) [2012YQ090194-9, 2013YQ510391]; SCI(E); PubMed; ARTICLE; hwliu@pku.edu.cn; 19,SI; 2567-2573; 37
语种	英语
内容类型	期刊论文
源URL	[http://ir.pku.edu.cn/handle/20.500.11897/493638]
专题	化学与分子工程学院
推荐引用方式 GB/T 7714	Li, Linnan,Zhang, Yiding,Li, Xianjiang,et al. Study on the interaction of uranyl with sulfated beta-cyclodextrin by affinity capillary electrophoresis and molecular dynamics simulation[J]. ELECTROPHORESIS,2016.
APA	Li, Linnan.,Zhang, Yiding.,Li, Xianjiang.,Shen, Sensen.,Huang, Hexiang.,...&Liu, Huwei.(2016).Study on the interaction of uranyl with sulfated beta-cyclodextrin by affinity capillary electrophoresis and molecular dynamics simulation.ELECTROPHORESIS.
MLA	Li, Linnan,et al."Study on the interaction of uranyl with sulfated beta-cyclodextrin by affinity capillary electrophoresis and molecular dynamics simulation".ELECTROPHORESIS (2016).