Investigations into the analysis and modeling of the cytochrome P450 cycle
Article Abstract:
The fundamental dynamics of the mechanism of the cytochrome P450 (CYP450) cycle is explored and a time-dependent metabolic control analysis (tdMCA) is proposed to the analysis and quantitative modeling of the CYP450 catalytic pathway. The impacts of some vital steps such as the electron transfers (ETs), in light of time-dependent metabolic control theory on the mammalian cytochrome P450 catalytic cycle, are discussed.
Publication Name: Journal of Physical Chemistry B
Subject: Chemicals, plastics and rubber industries
ISSN: 1520-6106
Year: 2006
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Theoretical study of the mechanism of acetaldehyde hydroxylation by Compound I of CYP2E1
Article Abstract:
Mechanistic aspects of acetaldehyde hydroxylation by Compound I model active species of cytochrome P450 2E1 (CYP2E1) were investigated by means of B3LYP density function theory calculations. The results demonstrate that acetaldehyde hydroxylation by CYP2E1 is in accord with the effectively concerted mechanisms both on the high quartet spin state and on the low doublet spin state.
Publication Name: Journal of Physical Chemistry B
Subject: Chemicals, plastics and rubber industries
ISSN: 1520-6106
Year: 2006
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Characterizing the structural properties of N,N-dimethylformamide-based ionic liquid: Density-functional study
Article Abstract:
The structure and interaction patterns of a kind of N,N-dimethylformamide-based (DMF-based) ionic liquid, [[DMFH.sup.}][N[O.sub.3.sup.-]] are examined by using density function theory method. Results reveal that neutral pairs are more stable than the ion pairs.
Publication Name: Journal of Physical Chemistry B
Subject: Chemicals, plastics and rubber industries
ISSN: 1520-6106
Year: 2007
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