ListarQFA_Articles por tema "catalysis"
Mostrando ítems 1-8 de 8
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Cuboidal Mo3S4 Clusters as a Platform for Exploring Catalysis: A Three-Center Sulfur Mechanism for Alkyne Semihydrogenation
American Chemical Society (2018-08-03)We report a trinuclear Mo3S4 diamino cluster that promotes the semihydrogenation of alkynes. Based on experimental and computational results, we propose an unprecedented mechanism in which only the three bridging sulfurs ... -
Is Promiscuous CALB a Good Scaffold for Designing New Epoxidases?
MDPI (2015)Candida Antarctica lipase B (CALB) is a well-known enzyme, especially because of its promiscuous activity. Due to its properties, CALB was widely used as a benchmark for designing new catalysts for important organic ... -
Loss of Hyperconjugative Effects Drives Hydride Transfer during Dihydrofolate Reductase Catalysis
American Chemical Society (2019-09-23)Hydride transfer is widespread in nature and has an essential role in applied research. However, the mechanisms of how this transformation occurs in living organisms remain a matter of vigorous debate. Here, we examined ... -
On the catalytic transfer hydrogenation of nitroarenes by a cubane-type Mo3S4 cluster hydride: disentangling the nature of the reaction mechanism
Royal Society of Chemistry (2019)Cubane-type Mo3S4 cluster hydrides decorated with phosphine ligands are active catalysts for the transfer hydrogenation of nitroarenes to aniline derivatives in the presence of formic acid (HCOOH) and triethylamine (Et3N). ... -
Peptide Bond Formation Mechanism Catalyzed by Ribosome
American Chemical Society (2015)In this paper we present a study of the peptide bond formation reaction catalyzed by ribosome. Different mechanistic proposals have been explored by means of Free Energy Perturbation methods within hybrid QM/MM potentials, ... -
The role of streptavidin and its variants in catalysis by biotinylated secondary amines
Royal Society of Chemistry (2021-11-15)Here, we combine the use of host screening, protein crystallography and QM/MM molecular dynamics simulations to investigate how the protein structure affects iminium catalysis by biotinylated secondary amines in a model ... -
Transient Catalytic Activity of a Triazole-based Gelator Regulated by Molecular Gel Assembly/Disassembly
Wiley (2017-01-23)An amphiphilic molecular gelator functionalized with a triazole fragment that exhibits a transient self-assembly behavior in the presence of copper is presented. This dynamic dissipative system composed by a triazole-based ... -
Unprecedented Mo3S4 cluster-catalyzed radical C-C cross-coupling reactions of aryl alkynes and acrylates
Royal Society of Chemistry (2024-01-30)A new method for the generation of benzyl radicals from terminal aromatic alkynes has been developed, which allows the direct cross coupling with acrylate derivatives. Our additive-free protocol employs air-stable diamino ...