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Can I read Quantum chemical modeling of enzymatic reactions: The case of 4-oxalocrotonate tautomerase on EtoBox?
Quantum chemical modeling of enzymatic reactions: The case of 4-oxalocrotonate tautomerase by Robin Sevastik; Fahmi Himo is a Chemistry article available to read on EtoBox.
What is Quantum chemical modeling of enzymatic reactions: The case of 4-oxalocrotonate tautomerase about?
The reaction mechanism of 4-oxalocrotonate tautomerase (4-OT) is studied using the density functional theory method B3LYP. This enzyme catalyzes the isomerisation of unconjugated a-keto acids to their conjugated isomers. Two different quantum chemical models of the active site are devised and the potential energy curves for the reaction are computed. The calculations support the proposed reaction mechanism in which Pro-1 acts as a base to shuttle a proton from the C3 to the C5 position of the substrate. The first step (proton transfer from C3 to proline) is shown to be the rate-limiting step. The energy of the charge-separated intermediate (protonated prolinedeprotonated substrate) is calculated to be quite low, in accordance with measured pK a values. The results of the two models are used to evaluate the methodology employed in modeling enzyme active sites using quantum chemical cluster models.
Who reads Quantum chemical modeling of enzymatic reactions: The case of 4-oxalocrotonate tautomerase?
It is typically read by researchers, students, and practitioners in Chemistry.
- Author
- Robin Sevastik; Fahmi Himo
- Publisher
- Elsevier Science; Elsevier ; Elsevier Inc.; Elsevier BV (ISSN 0045-2068)
- Published
- 2007
- Language
- EN
- Field
- Chemistry (Physical Sciences)