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
TY - JOUR
AU - Milovanović, Branislav
AU - Ilić, Jelica
AU - Stanković, Ivana
AU - Popara, Milana
AU - Petković, Milena
AU - Etinski, Mihajlo
PY - 2019
UR - http://cer.ihtm.bg.ac.rs/handle/123456789/2949
AB - 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.
PB - Elsevier BV
T2 - Chemical Physics
T1 - A simulation of free radicals induced oxidation of dopamine in aqueous solution
VL - 524
SP - 26
EP - 30
DO - 10.1016/j.chemphys.2019.05.001
ER -
@article{
author = "Milovanović, Branislav and Ilić, Jelica and Stanković, Ivana and Popara, Milana and Petković, Milena and Etinski, Mihajlo",
year = "2019",
url = "http://cer.ihtm.bg.ac.rs/handle/123456789/2949",
abstract = "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.",
publisher = "Elsevier BV",
journal = "Chemical Physics",
title = "A simulation of free radicals induced oxidation of dopamine in aqueous solution",
volume = "524",
pages = "26-30",
doi = "10.1016/j.chemphys.2019.05.001"
}
Milovanović, B., Ilić, J., Stanković, I., Popara, M., Petković, M.,& Etinski, M. (2019). A simulation of free radicals induced oxidation of dopamine in aqueous solution.
Chemical Physics
Elsevier BV., 524, 26-30.
https://doi.org/10.1016/j.chemphys.2019.05.001
Milovanović B, Ilić J, Stanković I, Popara M, Petković M, Etinski M. A simulation of free radicals induced oxidation of dopamine in aqueous solution. Chemical Physics. 2019;524:26-30
Milovanović Branislav, Ilić Jelica, Stanković Ivana, Popara Milana, Petković Milena, Etinski Mihajlo, "A simulation of free radicals induced oxidation of dopamine in aqueous solution" Chemical Physics, 524 (2019):26-30,
https://doi.org/10.1016/j.chemphys.2019.05.001 .
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