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Sökning: WFRF:(Himo F)

  • Resultat 1-9 av 9
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1.
  • Himo, F, et al. (författare)
  • Catalytic mechanism of galactose oxidase: A theoretical study
  • 2000
  • Ingår i: JOURNAL OF THE AMERICAN CHEMICAL SOCIETY. - : AMER CHEMICAL SOC. - 0002-7863. ; 122:33, s. 8031-8036
  • Tidskriftsartikel (refereegranskat)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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  • Himo, Fahmi, et al. (författare)
  • Catalytic mechanism of galactose oxidase : A theoretical study
  • 2000
  • Ingår i: Journal of the American Chemical Society. - : American Chemical Society (ACS). - 0002-7863 .- 1520-5126. ; 122:33, s. 8031-8036
  • Tidskriftsartikel (refereegranskat)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 dioxygen to hydrogen peroxide. It is shown that the proposed mechanism for this enzyme is energetically feasible. In particular the barrier for the postulated rate-limiting hydrogen atom, transfer between the substrate and the tyrosyl radical, located at equatorial Tyr272, is very plausible. We propose that the radical site, prior to the initial proton transfer step, is located at the axial tyrosine (Tyr495). The radical is transferred to the equatorial tyrosine (Tyr272) simultaneously with the proton transfer. It is, furthermore, argued that the electron transfer from the ketyl radical intermediate to Cu(II) cannot be very exothermic, because this would render the oxygen reduction steps rate-limiting. Finally, the cysteine cross-link on the active site tyrosine is shown to have very minor effects on the energetics of the reaction.
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4.
  • Himo, F, et al. (författare)
  • Conformational analysis of quinone anion radicals in photosystem II and photosynthetic bacteria
  • 1999
  • Ingår i: JOURNAL OF PHYSICAL CHEMISTRY A. - 1089-5639. ; 103:19, s. 3745-3749
  • Tidskriftsartikel (övrigt vetenskapligt/konstnärligt)abstract
    • Using density functional theory (DFT) techniques, we have investigated possible conformers of the radical anions of plastoquinone (psQ), ubiquinone (ubQ), and menaquinone (mnQ), which are formed in the reaction centers of photosynthetic bacteria, blue-gre
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5.
  • Himo, F, et al. (författare)
  • On the local structure of the glycyl radical in different enzymes
  • 1998
  • Ingår i: JOURNAL OF THE CHEMICAL SOCIETY-PERKIN TRANSACTIONS 2. - 0300-9580. ; :2, s. 305-308
  • Tidskriftsartikel (övrigt vetenskapligt/konstnärligt)abstract
    • Full hyperfine coupling tensors are computed for different geometric conformers of the glycyl radical, using gradient corrected Density Functional Theory (DFT) together with large basis sets (IGLO-III). Comparison is made with three enzymes in which the r
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  • Himo, F, et al. (författare)
  • Tyrosyl radical in galactose oxidase not strongly perturbed by cysteine cross-link
  • 1999
  • Ingår i: CHEMICAL PHYSICS LETTERS. - 0009-2614. ; 313:1-2, s. 374-378
  • Tidskriftsartikel (övrigt vetenskapligt/konstnärligt)abstract
    • Several density functional methods are applied to calculate the hyperfine coupling constants and spin population distributions of sulfur-substituted and unsubstituted tyrosyl radical. The cysteine-substituted tyrosyl radical is found at the active site of
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  • Resultat 1-9 av 9

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