A simulation of free radicals induced oxidation of dopamine in aqueous solution
Authorized Users Only
2019
Authors
Milovanović, Branislav
Ilić, Jelica

Stanković, Ivana

Popara, Milana
Petković, Milena

Etinski, Mihajlo

Article (Published version)

Elsevier BV
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Show full item recordAbstract
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 functionsSource:
Chemical Physics, 2019, 524, 26-30Publisher:
- Elsevier
Funding / projects:
Note:
- The peer-reviewed version: http://cer.ihtm.bg.ac.rs/handle/123456789/2950
DOI: 10.1016/j.chemphys.2019.05.001
ISSN: 03010104
WoS: 000469323100004
Scopus: 2-s2.0-85065228611
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IHTMTY - JOUR AU - Milovanović, Branislav AU - Ilić, Jelica AU - Stanković, Ivana AU - Popara, Milana AU - Petković, Milena AU - Etinski, Mihajlo PY - 2019 UR - https://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 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", 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", 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. in Chemical Physics Elsevier., 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. in Chemical Physics. 2019;524:26-30. doi:10.1016/j.chemphys.2019.05.001 .
Milovanović, Branislav, Ilić, Jelica, Stanković, Ivana, Popara, Milana, Petković, Milena, Etinski, Mihajlo, "A simulation of free radicals induced oxidation of dopamine in aqueous solution" in Chemical Physics, 524 (2019):26-30, https://doi.org/10.1016/j.chemphys.2019.05.001 . .