Tunneling and classical paths for proton transfer in an enzyme reaction dominated by tunneling: Oxidation of tryptamine by aromatic amine dehydrogenase

Article Abstract:

Various computational studies are presented to demonstrate the oxidative deamination of tryptamine catalyzed by the enzyme aromatic amine dehydrogenase, which is highly dominated by the tunneling of the protons. The results show that the hydrogen tunneling plays a vital role in lowering the barrier to the reaction in the enzyme, thus demonstrating the rate enhancement of the reaction by a magnitude of order two.

Industrial Gas Manufacturing, Industrial gases, Hydrogen, Cyclic Crude and Intermediate Manufacturing, Cyclic Amines, Oxidation-reduction reaction, Oxidation-reduction reactions, Aromatic amines, Chemical properties

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Dependence of DNA electronic structure on environmental and structural variations

Article Abstract:

The impact of varying the local environment and physical structure of dried DNA on its electronic structure is investigated. The density functional theory (DFT) calculations have shown that slight structural changes, achievable by changing the local environment of the DNA molecule, can have an influence on both the electronic structure and the conductivity of DNA.

Biological Product (except Diagnostic) Manufacturing, Drugs, Deoxyribonucleic Acid, Analysis, DNA, X-ray spectroscopy, Density functionals, Density functional theory, Structure

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