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Development of parameters compatible with the CHARMM36 force field for [Fe4S4]2+ clusters and molecular dynamics simulations of adenosine-5'-phosphosulfate reductase in GROMACS 2019.
J Biomol Struct Dyn. 2022 May;40(8):3481-3491. doi: 10.1080/07391102.2020.1847687. Epub 2020 Nov 13.
J Biomol Struct Dyn. 2022.
PMID: 33183173
Molecular dynamics simulations of aqueous systems of inhibitor candidates for adenosine-5'-phosphosufate reductase.
da Silva TU, Pougy KC, Albuquerque MG, Lima CHDS, Machado SP.
da Silva TU, et al.
J Biomol Struct Dyn. 2023 Apr;41(6):2466-2477. doi: 10.1080/07391102.2022.2033137. Epub 2022 Feb 1.
J Biomol Struct Dyn. 2023.
PMID: 35100944
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Electronic investigation of the effect of substituents on the SOD mimic activity of copper (II) complexes with 8-hydroxyquinoline-derived ligands.
da Silva TU, Pougy KC, da Silva ET, Lima CHDS, Machado SP.
da Silva TU, et al.
J Inorg Biochem. 2021 Apr;217:111359. doi: 10.1016/j.jinorgbio.2021.111359. Epub 2021 Jan 24.
J Inorg Biochem. 2021.
PMID: 33578252
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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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DFT calculations of copper complexes mimicking superoxide dismutase and docking studies and molecular dynamics of the transition metal complex binding to serum albumin.
Silva TUD, Silva ET, Albuquerque MG, Lima CHDS, Machado SP.
Silva TUD, et al.
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
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Effects of the aldehyde-derived ring substituent on the properties of two new bioinspired trimethoxybenzoylhydrazones: methyl vs nitro groups.
Martins D, Lamosa R, da Silva TU, Ligiero CBP, de Paula Machado S, Cukierman DS, Rey NA.
Martins D, et al. Among authors: da silva tu.
Beilstein J Org Chem. 2023 Nov 10;19:1713-1727. doi: 10.3762/bjoc.19.125. eCollection 2023.
Beilstein J Org Chem. 2023.
PMID: 38025090
Free PMC article.
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