Theoretical and Computational Chemistry in Antioxidant Research
A special issue of Antioxidants (ISSN 2076-3921).
Deadline for manuscript submissions: closed (30 November 2023) | Viewed by 7131
Special Issue Editors
Interests: theoretical and computational methods; reaction mechanism; oxidative stress; excited states
Special Issues, Collections and Topics in MDPI journals
Interests: computational chemistry; catalysis; antioxidants; bio-inorganic chemistry
Special Issues, Collections and Topics in MDPI journals
Special Issue Information
Dear Colleagues,
The main aim of this Special Issue is to offer an overview of the potentiality of modern theoretical and computational methods to elucidate structural, electronic, spectroscopic, kinetic, and biomolecular properties of natural and newly synthetized antioxidant systems and their interactions with radicals. Contributions on acid-base equilibria in water, reaction mechanisms, metal chelation, Fenton reaction behaviors, enzyme inhibition, dynamical behaviors, new methods and computational procedures, de novo drug design, and reactivity indices are welcome, as well as other theoretical and computational aspects on the properties and antioxidant working mechanisms.
Prof. Dr. Nino Russo
Dr. Mario Prejanò
Guest Editors
Manuscript Submission Information
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Keywords
- density functional theory
- ab initio
- computational chemistry
- antioxidant solution equilibria
- antioxidant reaction mechanisms
- metal chelation
- antioxidant enzyme inhibition
- molecular docking
- molecular dynamics
- kinetic constants
- reactive oxygen species
- radicals
- polyphenols
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