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DFT calculations of copper complexes mimicking superoxide dismutase and docking studies and molecular dynamics of the transition metal complex binding to serum albumin.
J Biomol Struct Dyn. 2023 Sep 27:1-11. doi: 10.1080/07391102.2023.2259479. Online ahead of print.
J Biomol Struct Dyn. 2023.
PMID: 37753772
Molecular modeling of [VO(L1-4)(R)] complexes (R = bipyridine, phenanthroline): DFT study of antioxidant activity, DNA binding and evaluation of electron-donating and -withdrawing substituent groups.
Silva TUD, Silva ETD, Lima CHDS, Machado SP.
Silva TUD, et al.
J Mol Graph Model. 2023 Nov;124:108577. doi: 10.1016/j.jmgm.2023.108577. Epub 2023 Jul 29.
J Mol Graph Model. 2023.
PMID: 37536232
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