In Silico understanding of the cyclodextrin-phenanthrene hybrid assemblies in both aqueous medium and bacterial membranes
文献类型：期刊论文
| 作者 | Ren, Baiping1,2; Gao, Huipeng1; Cao, Yafeng1; Jia, Lingyun1 |
| 刊名 | journal of hazardous materials
 |
| 出版日期 | 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 |
| 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. |
入库方式： OAI收割
来源：大连化学物理研究所
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