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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 ...
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 ...