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- Himo, F, et al.
(author)
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Catalytic mechanism of galactose oxidase: A theoretical study
- 2000
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In: JOURNAL OF THE AMERICAN CHEMICAL SOCIETY. - : AMER CHEMICAL SOC. - 0002-7863. ; 122:33, s. 8031-8036
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Journal article (peer-reviewed)abstract
- Density functional methods, alone and together with molecular mechanics, are used to study the catalytic mechanism of galactose oxidase. This enzyme catalyzes the conversion of primary alcohols to the corresponding aldehydes, coupled with reduction of dio
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3. |
- Himo, F, et al.
(author)
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Substituent effects on OH bond strength and hyperfine properties of phenol, as model for modified tyrosyl radicals in proteins
- 2000
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In: INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY. - : JOHN WILEY & SONS INC. - 0020-7608. ; 76:6, s. 714-723
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Journal article (peer-reviewed)abstract
- Density functional theory is used to investigate the effects of a variety of substituents (CH3, OH, OCH3, SH, SCH3, NH2, NMe2, NO2, F, Cl, CN, and imidazole) on the phenol O-H bond dissociation energy (BDE) and phenoxyl radical hyperfine properties. Subst
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