Buscar
Microwave-Mediated Synthesis of Lead-Free Cesium Titanium Bromide Double Perovskite: A Sustainable Approach
(American Chemical Society, 2024-02-02)
Theoretical studies have identified cesium titanium bromide (Cs2TiBr6), a vacancy-ordered double perovskite, as a promising lead-free and earth-abundant candidate to replace Pb-based perovskites in photovoltaics. Our ...
Switchable All Inorganic Halide Perovskite Nanocrystalline Photoelectrodes for Solar-Driven Organic Transformations
(Wiley, 2021-10-30)
All inorganic halide perovskite nanocrystals (NCs) are considered as fascinating
materials for a wide range of optoelectronic applications encompassing photovoltaics,
lasing, sensing, and photocatalysis due to their ...
State of the Art and Prospects for Halide Perovskite Nanocrystals
(American Chemical Society, 2021-06-17)
Metal-halide perovskites have rapidly emerged as one of the most promising materials of the 21st century, with many exciting properties and great potential for a broad range of applications, from photovoltaics to optoelectronics ...
Effect of Hyaluronic Acid on the Self-Assembly of a Dipeptide-Based Supramolecular Gel
(Wiley, 2023-10-02)
The combination of polymers and low molecular weight (LMW) compounds is a powerful approach to prepare new supramolecular materials. Here we prepare two-component hydrogels made by a well-known and biologically active ...
Unveiling the Mechanistic Singularities of Caspases: A Computational Analysis of the Reaction Mechanism in Human Caspase-1
(American Chemical Society, 2023-04-07)
Caspases are cysteine proteases in charge of breaking a peptide bond next to an aspartate residue. Caspases constitute an important family of enzymes involved in cell death and inflammatory processes. A plethora of diseases, ...
Elucidation of the Active Form and Reaction Mechanism in Human Asparaginase Type III Using Multiscale Simulations
(American Chemical Society, 2023-08-27)
l-asparaginases catalyze the asparagine hydrolysis to aspartate. These enzymes play an important role in the treatment of acute lymphoblastic leukemia because these cells are unable to produce their own asparagine. Due to ...
Activation and friction in enzymatic loop opening and closing dynamics
(Springer Nature, 2024-03-20)
Protein loop dynamics have recently been recognized as central to enzymatic activity, specificity and stability. However, the factors controlling loop opening and closing kinetics have remained elusive. Here, we combine ...
The impact of SARS-CoV-2 3CL protease mutations on nirmatrelvir inhibitory efficiency. Computational insights into potential resistance mechanisms
(The Royal Society of Chemistry, 2023-02-14)
The use of antiviral drugs can promote the appearance of mutations in the target protein that increase the resistance of the virus to the treatment. This is also the case of nirmatrelvir, a covalent inhibitor of the 3CL ...