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On the antibacterial photodynamic inactivation mechanism of Emodin and Dermocybin natural photosensitizers: A theoretical investigation.
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- Journal of Computational Chemistry, 2024, v. 45, n. 15, p. 1254, doi. 10.1002/jcc.27326
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- Article
Primary Antioxidant Power and M<sup>pro</sup> SARS‐CoV‐2 Non‐Covalent Inhibition Capabilities of Miquelianin.
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- Chemistry - An Asian Journal, 2024, v. 19, n. 8, p. 1, doi. 10.1002/asia.202400079
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- Article
On the Role of Temperature in the Depolymerization of PET by FAST‐PETase: An Atomistic Point of View on Possible Active Site Pre‐Organization and Substrate‐Destabilization Effects.
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- ChemBioChem, 2023, v. 24, n. 20, p. 1, doi. 10.1002/cbic.202300412
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- Article
Heavy atom effect through chalcogen substitution in Red Nile dye: a theoretical investigation.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2023, v. 142, n. 10, p. 1, doi. 10.1007/s00214-023-03050-4
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- Article
Degradation of Penicillinic Antibiotics and β‐Lactamase Enzymatic Catalysis in a Biomimetic Zn‐Based Metal–Organic Framework.
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- Chemistry - A European Journal, 2023, v. 29, n. 51, p. 1, doi. 10.1002/chem.202301325
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- Article
Degradation of Penicillinic Antibiotics and β‐Lactamase Enzymatic Catalysis in a Biomimetic Zn‐Based Metal–Organic Framework.
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- Chemistry - A European Journal, 2023, v. 29, n. 51, p. 1, doi. 10.1002/chem.202302315
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- Article
Front Cover: Degradation of Penicillinic Antibiotics and β‐Lactamase Enzymatic Catalysis in a Biomimetic Zn‐Based Metal–Organic Framework (Chem. Eur. J. 51/2023).
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- Chemistry - A European Journal, 2023, v. 29, n. 51, p. 1, doi. 10.1002/chem.202302314
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- Article
Incorporation of N7 -Platinated Guanines into Thermus Aquaticus (Taq) DNA Polymerase: Atomistic Insights from Molecular Dynamics Simulations.
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- International Journal of Molecular Sciences, 2023, v. 24, n. 12, p. 9849, doi. 10.3390/ijms24129849
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- Article
Sulphur- and Selenium-for-Oxygen Replacement as a Strategy to Obtain Dual Type I/Type II Photosensitizers for Photodynamic Therapy.
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- Molecules, 2023, v. 28, n. 7, p. 3153, doi. 10.3390/molecules28073153
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- Article
Structural Characterization of Peripolin and Study of Antioxidant Activity of HMG Flavonoids from Bergamot Fruit.
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- Antioxidants, 2022, v. 11, n. 10, p. N.PAG, doi. 10.3390/antiox11101847
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- Article
On the Scavenging Ability of Scutellarein against the OOH Radical in Water and Lipid-like Environments: A Theoretical Study.
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- Antioxidants, 2022, v. 11, n. 2, p. 224, doi. 10.3390/antiox11020224
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- Article
Computational Study of Mechanism and Enantioselectivity of Imine Reductase from Amycolatopsis orientalis.
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- ChemistryOpen, 2022, v. 11, n. 1, p. 1, doi. 10.1002/open.202100250
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- Article
Exploring the Structure–Performance Relationship of Sulfonated Polysulfone Proton Exchange Membrane by a Combined Computational and Experimental Approach.
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- Polymers (20734360), 2021, v. 13, n. 6, p. 959, doi. 10.3390/polym13060959
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- Article
Dehydrogenation of Formic Acid to CO 2 and H 2 by Manganese(I)–Complex: Theoretical Insights for Green and Sustainable Route.
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- Catalysts (2073-4344), 2021, v. 11, n. 1, p. 141, doi. 10.3390/catal11010141
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- Article
Capsaicin, a Powerful • OH-Inactivating Ligand.
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- Antioxidants, 2020, v. 9, n. 12, p. 1247, doi. 10.3390/antiox9121247
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- Article
The Effects of the Metal Ion Substitution into the Active Site of Metalloenzymes: A Theoretical Insight on Some Selected Cases.
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- Catalysts (2073-4344), 2020, v. 10, n. 9, p. 1038, doi. 10.3390/catal10091038
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- Article
How Lanthanide Ions Affect the Addition–Elimination Step of Methanol Dehydrogenases.
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- Chemistry - A European Journal, 2020, v. 26, n. 49, p. 11334, doi. 10.1002/chem.202001855
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- Article
Publisher Correction: Hydrolase–like catalysis and structural resolution of natural products by a metal–organic framework.
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- 2020
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- Correction Notice
Hydrolase–like catalysis and structural resolution of natural products by a metal–organic framework.
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- Nature Communications, 2020, v. 11, n. 1, p. 1, doi. 10.1038/s41467-020-16699-3
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- Article
On the Catalytic Activity of the Engineered Coiled-Coil Heptamer Mimicking the Hydrolase Enzymes: Insights from a Computational Study.
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- International Journal of Molecular Sciences, 2020, v. 21, n. 12, p. 4551, doi. 10.3390/ijms21124551
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- Article
Effect of Copper on the Mitochondrial Carnitine/Acylcarnitine Carrier Via Interaction with Cys136 and Cys155. Possible Implications in Pathophysiology.
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- Molecules, 2020, v. 25, n. 4, p. 820, doi. 10.3390/molecules25040820
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- Article
The Catalytic Mechanism of Human Transketolase.
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- ChemPhysChem, 2019, v. 20, n. 21, p. 2881, doi. 10.1002/cphc.201900650
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- Article
Antioxidant Properties of the Vam3 Derivative of Resveratrol.
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- Molecules, 2018, v. 23, n. 10, p. 2446, doi. 10.3390/molecules23102446
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- Article
Quantum mechanical DFT elucidation of CO<sub>2</sub> catalytic conversion mechanisms: Three examples.
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- International Journal of Quantum Chemistry, 2018, v. 118, n. 9, p. 1, doi. 10.1002/qua.25572
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- Article
How Can Methanol Dehydrogenase from Methylacidiphilum fumariolicum Work with the Alien Ce<sup>III</sup> Ion in the Active Center? A Theoretical Study.
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- Chemistry - A European Journal, 2017, v. 23, n. 36, p. 8652, doi. 10.1002/chem.201700381
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- Article
Can fused thiophene–pyrrole-containing rings act as possible new electrochromic dyes? A computational prediction.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2016, v. 135, n. 10, p. 1, doi. 10.1007/s00214-016-1994-6
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- Article