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A QM/MM study on the origin of retro-aldolase activity of a catalytic antibody
(The Royal Society of Chemistry, 2021-04-26)
The retro-aldolase mechanism of methodol catalysed by the catalytic antibody 33F12 is described based on the exploration of the free energy landscape obtained with QM/MM methods. The amino acids involved in the reaction ...
Ultrafast loss of lattice coherence in the light-induced structural phase transition of V2 O3
(American Physical Society, 2022-12-12)
In solids, the response of the lattice to photoexcitation is often described by the inertial evolution on an impulsively modified potential energy surface which leads to coherent motion. However, it remains unknown if ...
Rational Design of Carbon Nitride Photoelectrodes with High Activity Toward Organic Oxidations
(Wiley, 2022-12-12)
Carbon nitride (CNx) is a light-absorber with excellent performance in photocatalytic suspension systems, but the activity of CNx photoelectrodes has remained low. Here, cyanamide-functionalized CNx (NCNCNx) was co-deposited ...
Enzymatic Δ1-Dehydrogenation of 3-Ketosteroids—Reconciliation of Kinetic Isotope Effects with the Reaction Mechanism
(American Chemical Society, 2021-07-02)
Δ1-Dehydrogenation of 3-ketosteroids catalyzed by flavin adenine dinucleotide (FAD)-dependent 3-ketosteroid dehydrogenases (Δ1-KSTD) is a crucial step in steroid degradation and synthesis of several steroid drugs. The ...
Direct observation of surface polarization at hybrid perovskite/Au interfaces by dark transient experiments
(American Institute of Physics, 2020-05-05)
A distinctive feature of hybrid perovskite light-absorbing materials is the non-negligible ionic conductivity influencing photovoltaic performance
and stability. Moving ions or vacancies can naturally accumulate at the ...
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 ...
2D Bismuthene as a Functional Interlayer between BiVO4 and NiFeOOH for Enhanced Oxygen-Evolution Photoanodes
(Wiley, 2022-10-26)
BiVO4 has attracted wide attention for oxygen-evolution photoanodes in water-splitting photoelectrochemical devices. However, its performance is hampered by electron-hole recombination at surface states. Herein, partially ...
Shape-Adaptability and Redox-Switching Properties of a Di-Gold Metallotweezer
(WileyAsian Chemical Editorial Society (ACES)ChemPubSoc Europe, 2021-04-12)
The use of a carbazolyl-connected di-gold(I) metallotweezer for the encapsulation of several electron-poor organic substrates, and a planar Au(III) complex containing a CNC pincer ligand, is described. The binding affinity ...
Two-Component Peptidic Molecular Gels for Topical Drug Delivery of Naproxen
(American Chemical Society, 2021-01-05)
Transdermal drug delivery (TDD) is an advantageous and effective approach for the localized delivery of drugs; however, overcoming the high impermeability of the outermost layer of skin, the stratum corneum, represents a ...
Elucidating the Dual Mode of Action of Dipeptidyl Enoates in the Inhibition of Rhodesain Cysteine Proteases
(Wiley, 2021-04-14)
A computational study of the two possible inhibition mechanisms of rhodesain cysteine protease by the dipeptidyl enoate Cbz-Phe-Leu-CH=CH−CO2C2H5 has been carried out by means of molecular dynamics simulations with hybrid ...