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- W2317289427 endingPage "5403" @default.
- W2317289427 startingPage "5392" @default.
- W2317289427 abstract "Using density functional theory, we studied denitrification reaction mechanisms of copper adducts of tris(pyrazolyl)methane and hydrotris(pyrazolyl)borate models of a copper nitrite reductase (Cu-NiR), and herein propose several possible reaction pathways, including some parts that have never been examined previously. Because electron and proton transfer reactions participate in the enzymatic cycles of Cu-NiR, the Gibbs energy of a proton in solution, G(H+), and the redox potential, Eredox, of the model Cu-NiR are also evaluated. Although the pathway where a nitrite is provided as HNO2 is energetically preferable, a well-known reaction pathway passing through the resting state with an active site occupied by a water molecule where nitrite is provided as NO2– is the main recognized pathway under normal conditions. These features do not change whether the electron transfer occurs before production of NO or not. However, our results suggest that the pathway involving HNO2 might become dominant under low pH conditions in conjunction with experimental results." @default.
- W2317289427 created "2016-06-24" @default.
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- W2317289427 creator A5048994262 @default.
- W2317289427 creator A5063604930 @default.
- W2317289427 creator A5063761584 @default.
- W2317289427 date "2015-04-16" @default.
- W2317289427 modified "2023-10-11" @default.
- W2317289427 title "Theoretical Study on Reaction Mechanisms of Nitrite Reduction by Copper Nitrite Complexes: Toward Understanding and Controlling Possible Mechanisms of Copper Nitrite Reductase" @default.
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- W2317289427 doi "https://doi.org/10.1021/acs.jpcb.5b01356" @default.
- W2317289427 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/25845517" @default.
- W2317289427 hasPublicationYear "2015" @default.
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