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Prediction of biode...
Prediction of biodegradation rate constants of hydroxylated polychlorinated biphenyls by fungal laccases from Trametes versicolor and Pleurotus ostreatus
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Jiang, G. X. (author)
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Niu, J. F. (author)
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Zhang, S. P. (author)
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Zhang, Z. Y. (author)
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- Xie, Bin (author)
- Lund University,Lunds universitet,Tillämpad biokemi,Centrum för tillämpade biovetenskaper,Kemiska institutionen,Institutioner vid LTH,Lunds Tekniska Högskola,Pure and Applied Biochemistry,Center for Applied Life Sciences,Department of Chemistry,Departments at LTH,Faculty of Engineering, LTH
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(creator_code:org_t)
- 2008-05-07
- 2008
- English.
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In: Bulletin of Environmental Contamination and Toxicology. - : Springer Science and Business Media LLC. - 0007-4861 .- 1432-0800. ; 81:1, s. 1-6
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http://dx.doi.org/10...
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Abstract
Subject headings
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- Quantitative structure-activity relationship (QSAR) models for fungal laccase-catalyzed degradation of different hydroxylated polychlorinated biphenyls (OH-PCBs) were developed using some fundamental quantum chemical descriptors. The cross-validated Q(cum)(2) values for the two optimal QSAR models are as high as 0.958 and 0.961 for laccases from Trametes versicolor and Pleurotus ostreatus, respectively, indicating good predictive abilities for laccase-catalyzed degradation of OH-PCBs. Results from this study show that increasing heat of formation (Delta H (f)) and frontier molecular orbital energy (i.e. E-LUMO + E-HOMO) values or decreasing frontier molecular orbital energy (i.e. EHOMO-1) and core-core repulsion energy (CCR) values leads to the increase of OH-PCB degradation rates by laccases.
Subject headings
- NATURVETENSKAP -- Biologi -- Biokemi och molekylärbiologi (hsv//swe)
- NATURAL SCIENCES -- Biological Sciences -- Biochemistry and Molecular Biology (hsv//eng)
Keyword
- biodegradation
- laccases
- hydroxylated PCBs
- QSARs
Publication and Content Type
- art (subject category)
- ref (subject category)
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