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Combined DFT and MD Simulation Protocol to Characterize Self-Healing Properties in Disulfide-Containing Materials: Polyurethanes and Polymethacrylates as Case Studies
(Frontiers Media, 2022)
[EN] The introduction of dynamic bonds in polymeric materials facilitates the emergence of new functionalities, such as self-healing capacity. Understanding the role of the molecular structure in the efficiency of the ...
One- and Two-Electron Reductions in MiniSOG and their Implication in Catalysis
(Wiley, 2023-08)
The unconventional bioorthogonal catalytic activation of anticancer metal complexes by flavin and flavoproteins photocatalysis has been reported recently. The reactivity is based on a two-electron redox reaction of the ...
Enhancing the Photocatalytic Conversion of Pt(IV) Substrates by Flavoprotein Engineering
(ACS, 2021-05-07)
Our recent work demonstrates that certain flavoproteins can catalyze the redox activation of Pt(IV) prodrug complexes under light irradiation. Herein, we used site-directed mutagenesis on the mini singlet oxygen generator ...
Lignin solvation by ionic liquids: The role of cation
(Elsevier, 2020-01-30)
The use of ionic liquids as solvents for the processing of lignocellulosic material has received considerable attention in the last years, since it presents remarkable advantages over previous solvent-based procedures. In ...
Tuning the Affinity of Catechols and Salicylic Acids towards Al(III): Characterization of Al-Chelator Interactions
(2018-06-11)
Due to aluminum's controversial role in neurotoxicity, the goal of chelation therapy, the removal of the toxic metal ion or attenuation of its toxicity by transforming it into less toxic compounds, has attracted considerable ...
Does phosphorylation increase the binding affinity of aluminum? A computational study on the aluminum interaction with serine and O-phosphoserine
(2018-12-15)
Several toxic effects arise from aluminum's presence in living systems, one of these effects is to alter the natural role of enzymes and non-enzyme proteins. Aluminum promotes the hyperphosphorylation of normal proteins. ...
One pot stimuli-responsive linear waterborne polyurethanes via Diels-Alder reaction
(Elsevier, 2019-01-25)
Different strategies were used to obtain waterborne polyurethanes containing Diels-Alder moieties. In the first one (two pot), furan and maleimide end capped waterborne polyurethane dispersions were synthesized with the ...