Browsing by Publisher "Royal Soc Chemistry"
Now showing items 1-2 of 2
A computational study on the amine-oxidation mechanism of monoamine oxidase: Insight into the polar nucleophilic mechanism Authors:
Publisher and Date:(Royal Soc Chemistry, 2006)The proposed polar nucleophilic mechanism of MAO was investigated using quantum chemical calculations employing the semi-empirical PM3 method. In order to mimic the reaction at the enzyme's active site the reactions between the flavin and the p-substituted benzylamine substrate analogs were modeled. Activation energies and rate constants of all the reactions were calculated and compared with the published experimental data. The results showed that electron-withdrawing groups at the para position ...
Publisher and Date:(Royal Soc Chemistry, 2018)The growth and shape stability of bi-metallic cubic Cu-Ni nanoparticles are studied using atomic-level simulations. Cubic nano-crystals coated with an ultra-thin Cu layer can be readily obtained when Ni cubic nanoparticles are used as the seeds. At elevated temperatures the Cu seed with extending Ni branches preserves its shape compared to the Ni seed with extending Cu branches.