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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
Metadata
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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.
Keywords:
Density functional theory / DFT / Molecular dynamics / Wannier functions
Source:
Chemical Physics, 2019, 524, 26-30
Publisher:
  • Elsevier BV
Projects:
  • The structure and dynamics of molecular systems in ground and excited electronic states (RS-172040)
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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URI
http://cer.ihtm.bg.ac.rs/handle/123456789/2949
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