In Silico understanding of the cyclodextrin-phenanthrene hybrid assemblies in both aqueous medium and bacterial membranes

	In Silico understanding of the cyclodextrin-phenanthrene hybrid assemblies in both aqueous medium and bacterial membranes
	Ren, Baiping 1,2; Gao, Huipeng 1; Cao, Yafeng 1; Jia, Lingyun 1
刊名	journal of hazardous materials
	2015-03-21
卷号	285 页码:148-156
关键词	Cyclodextrin extraction Phenanthrene Polycyclic aromatic hydrocarbon degradation Adaptive biased force Molecular dynamics simulation Bacterial membrane
英文摘要	the explicit-solvent molecular dynamic (md) simulation and adaptive biased forces (abf) methods were employed to systemically study the structural and thermodynamic nature of the beta-cyclodextrin (beta cd) monomer, phenanthrene (phe) monomer, and their inclusion complexes in both the aqueous and membrane environments, aiming at clarifying the atomic-level mechanisms underlying in the cd-enhanced degradation of polycyclic aromatic hydrocarbons (pahs) by bacteria. simulations showed that beta cd and phe monomers could associate together to construct two distinctive assemblies, i.e, beta cd1-phe(1) and beta cd2-phe(1), respectively. the membrane-involved equilibrium simulations and the data of potential of mean forces (pmfs) further confirmed that phe monomer was capable of penetrating through the membranes without confronting any large energy barrier, whereas, the single beta cd and beta cd-involved assemblies were unable to pass across the membranes. these observations clearly suggested that beta cd only served as the carrier to enhance the bioavailability of phe rather than the co-substrate in the phe biodegradation process. the phe-separation pmf profiles indicated that the maximum of the phe uptake by bacteria would be achieved by the "optimal" beta cd:phe molar ratio, which facilitated the maximal formation of beta cd1-phe(1) inclusion and the minimal construction of beta cd2-phe(1) complex. (c) 2014 elsevier b.v. all rights reserved.
WOS标题词	science & technology ; technology ; life sciences & biomedicine
类目[WOS]	engineering, environmental ; engineering, civil ; environmental sciences
研究领域[WOS]	engineering ; environmental sciences & ecology
关键词[WOS]	polycyclic aromatic-hydrocarbons ; hydroxypropyl-beta-cyclodextrin ; molecular-dynamics simulations ; enhanced solubilization ; organic pollutants ; contaminated soil ; biodegradation process ; nonionic surfactants ; removal ; pahs
收录类别	SCI
语种	英语
WOS记录号	WOS:000349880100019
公开日期	2016-05-09
内容类型	期刊论文
源URL	[http://cas-ir.dicp.ac.cn/handle/321008/145942]
专题	大连化学物理研究所_中国科学院大连化学物理研究所
作者单位	1.Dalian Univ Technol, Coll Life Sci & Biotechnol, Dalian 116024, Peoples R China 2.Chinese Acad Sci, Dalian Inst Chem Phys, State Key Lab Mol React Dynam, Dalian 116023, Peoples R China
推荐引用方式 GB/T 7714	Ren, Baiping,Gao, Huipeng,Cao, Yafeng,et al. In Silico understanding of the cyclodextrin-phenanthrene hybrid assemblies in both aqueous medium and bacterial membranes[J]. journal of hazardous materials,2015,285:148-156.
APA	Ren, Baiping,Gao, Huipeng,Cao, Yafeng,&Jia, Lingyun.(2015).In Silico understanding of the cyclodextrin-phenanthrene hybrid assemblies in both aqueous medium and bacterial membranes.journal of hazardous materials,285,148-156.
MLA	Ren, Baiping,et al."In Silico understanding of the cyclodextrin-phenanthrene hybrid assemblies in both aqueous medium and bacterial membranes".journal of hazardous materials 285(2015):148-156.