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题名: In Silico understanding of the cyclodextrin-phenanthrene hybrid assemblies in both aqueous medium and bacterial membranes
作者: Ren, Baiping1, 2;  Gao, Huipeng1;  Cao, Yafeng1;  Jia, Lingyun1
关键词: Cyclodextrin extraction ;  Phenanthrene ;  Polycyclic aromatic hydrocarbon degradation ;  Adaptive biased force ;  Molecular dynamics simulation ;  Bacterial membrane
刊名: JOURNAL OF HAZARDOUS MATERIALS
发表日期: 2015-03-21
DOI: 10.1016/j.jhazmat.2014.12.001
卷: 285, 页:148-156
收录类别: SCI
文章类型: Article
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
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.
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
语种: 英语
WOS记录号: WOS:000349880100019
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/145942
Appears in Collections:中国科学院大连化学物理研究所_期刊论文

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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

Recommended Citation:
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.
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