A simulation of free radicals induced oxidation of dopamine in aqueous solution
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Understanding the basic chemistry between highly reactive free radicals and dopamine is an important step in characterizing the antioxidative activity of catecholamine neurotransmitters. In this work, we simulated the reactions between dopamine and hydroxyl, peroxyl and methoxy radicals in aqueous solution by employing first principle molecular dynamics based on density functional theory and the BLYP functional. The simulations provide mechanistic insight into the reaction mechanisms but underestimate reaction timescales. The failure of the BLYP functional to address the formal hydrogen atom transfer barriers between dopamine and free radicals is attributed to the self-interaction error.
Keywords:Density functional theory / DFT / Molecular dynamics / Wannier functions
Source:Chemical Physics, 2019, 524, 26-30
- Elsevier BV