Six-Electron Reduction of Nitrite to Ammonia by Cytochrome c Nitrite Reductase: Insights from Density Functional Theory Studies

The thermochemical cascades for the bioreductive alkylation of DNA by kalafungin were calculated using density functional theory (DFT). Guanine (G) was used as a model nucleotide. According to the calculations both one- and two-electron reduction of kalafungin is possible in vivo. Furthermore, a clear pathway was found for both mono- and bis-alkylations of G with the former favoured. Alkylation at C-8 position of G is considerably more exothermic than on the N2-exocyclic amine. In the absence of experimentally identified adduct structures of kalafungin, the results presented here support the idea that this compound readily forms covalent bonds with DNA resulting in pro-mutagenic lesions.

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Use of Density Functional Theory calculations in the development of a novel mechanism for proton pumping by the B‐type cytochrome c oxidases: The cytochrome ba3 from Thermus thermophilus

The FASEB Journal ◽

10.1096/fasebj.21.6.a1011 ◽

2007 ◽

Vol 21 (6) ◽

Author(s):

James A. Fee ◽

David A. Case ◽

Louis Noodleman

Keyword(s):

Density Functional Theory ◽

Cytochrome C ◽

Density Functional ◽

Thermus Thermophilus ◽

Density Functional Theory Calculations ◽

Proton Pumping ◽

Functional Theory ◽

Cytochrome Ba3

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Application of Density Functional Theory for evaluation of standard two-electron reduction potentials in some quinone derivatives

Journal of Molecular Structure THEOCHEM ◽

10.1016/j.theochem.2008.08.030 ◽

2008 ◽

Vol 870 (1-3) ◽

pp. 10-14 ◽

Cited By ~ 13

Author(s):

A.H. Pakiari ◽

S. Siahrostami ◽

A. Mohajeri

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Functional Theory ◽

Reduction Potentials ◽

Electron Reduction

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Electrochemical reduction of the unsaturated cyclic trinuclear Pd3(dppm)3CO2+ cluster (dppm = ((C6H5)2P)2CH2)

Canadian Journal of Chemistry ◽

10.1139/v97-142 ◽

1997 ◽

Vol 75 (9) ◽

pp. 1182-1187 ◽

Cited By ~ 19

Author(s):

Isabelle Gauthron ◽

Yves Mugnier ◽

Karine Hierso ◽

Pierre D. Harvey

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Reduction Process ◽

Rotating Disk ◽

Rotating Disk Electrode ◽

Functional Theory ◽

Palladium Cluster ◽

Rotating Disk Electrode Voltammetry ◽

Electron Reduction ◽

Cluster Reduction

Pd3(dppm)3CO2+ exhibits a two-electron reduction process at ~ −0.5 V vs. SCE in 0.2 M Bu4NPF6 solutions of organic solvents such as dry acetonitrile, N,N-dimethylformamide (DMF), tetrahydrofuran (THF), and dichloromethane to reversibly produce the zero valent Pd3(dppm)3CO, which exhibits a ν(CO) band in the 1761–1766 cm−1 range in the IR spectra. The mechanistic aspects of this multistep two-electron process are discussed experimentally on the basis of r.d.e. (rotating disk electrode) voltammetry, cyclic voltammetry, and electrolysis results. Geometry optimizations using DFT (Density Functional Theory) predict that the Pd—Pd and C=O bond lengths are 3.008 and 1.182 Å, respectively, which compare favorably with the experimental data for other zero valent polynuclear complexes. Keywords: palladium, cluster, reduction, electrochemistry, density functional theory.

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