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Impact of core-shell perovskite nanocrystals for LED applications: successes, challenges, and prospects
(The Royal Society of Chemistry, 2023-07-24)
Perovskite nanocrystals (PeNCs) synthesized by colloidal solution methods are an outstanding case of study due to their remarkable optical features, different from their bulk counterpart, such as a tuneable band gap and ...
Secondary Amine Catalysis in Enzyme Design: Broadening Protein Template Diversity through Genetic Code Expansion
(Wiley, 2024)
Secondary amines, due to their reactivity, can transform protein templates into catalytically active entities, accelerating the development of artificial enzymes. However, existing methods, predominantly reliant on modified ...
Mechanism of inhibition of SARS-CoV-2 Mpro by N3 peptidyl Michael acceptor explained by QM/MM simulations and design of new derivatives with tunable chemical reactivity
(Royal Society of Chemistry, 2021)
The SARS-CoV-2 main protease (Mpro) is essential for replication of the virus responsible for the COVID-19 pandemic, and one of the main targets for drug design. Here, we simulate the inhibition process of SARS-CoV-2 Mpro ...
Caught in Action: X-ray Structure of Thymidylate Synthase with Noncovalent Intermediate Analog
(American Chemical Society, 2021-04-08)
Methylation of 2-deoxyuridine-5′-monophosphate (dUMP) at the C5 position by the obligate dimeric thymidylate synthase (TSase) in the sole de novo biosynthetic pathway to thymidine 5′-monophosphate (dTMP) proceeds by forming ...
Supramolecular Control of the Oxidative Addition as a Way To Improve the Catalytic Efficiency of Pincer-Rhodium (I) Complexes
(Wiley, 2023-07-21)
H-1 NMR studies using a cationic complex with a pyridine-di-imidazolylidene pincer ligand of formula [Rh(CNC)(CO)](+) revealed that this compound showed high binding affinity with coronene in CH2Cl2. The interaction between ...
On the Origin of the Different Reversible Characters of Salinosporamide A and Homosalinosporamide A in the Covalent Inhibition of the Human 20S Proteasome
(American Chemical Society, 2021-09-17)
Covalent inhibition of the 20S proteasome is one of the strategies used in the fight against cancer, Chagas’ disease, malaria, tuberculosis, or neurodegenerative disorders. In this work, studies based on quantum ...
Nature of Irreversible Inhibition of Human 20S Proteasome by Salinosporamide A. The Critical Role of Lys–Asp Dyad Revealed from Electrostatic Effects Analysis
(American Chemical Society, 2021-03-05)
20S proteasome is the enzymatic core engine involved in the processes of cellular protein regulation, thus becoming a promising target inter alia in the therapy of many diseases. In this work, the mechanism of the irreversible ...
Ionic Field Screening in MAPbBr3 Crystals Revealed from Remnant Sensitivity in X-ray Detection
(American Chemical Society, 2023-05-03)
Research on metal halide perovskites as absorbers for X-ray detection is an attractive subject due to the optimal optoelectronic properties of these materials for high-sensitivity applications. However, the contact degradation ...
A Deeper Insight into the Supramolecular Activation of Oxidative Addition Reactions Involving Pincer-Rhodium (I) Complexes
(Wiley, 2024-01-25)
The factors governing the acceleration of the oxidative addition of methyl iodide to pincer rhodium(I)-complexes induced by coronene have been computationally explored in detail using quantum chemical methods. Both the ...
Role of Metal Contacts on Halide Perovskite Memristors
(Wiley, 2023-10-16)
Halide perovskites are promising candidates for resistive memories (memristors) due to their mixed electronic/ionic conductivity and the real activation mechanism is currently under debate. In order to unveil the role of ...