Empirical and Computational Insights into N-Arylation Reactions Catalyzed by Palladium meta-Terarylphosphine Catalyst.
Sign Up to like & getrecommendations! Published in 2017 at "ChemPlusChem"
DOI: 10.1002/cplu.201700042
Abstract: An in situ generated Pd-Cy*Phine catalyst has been successfully applied to the N-arylation of primary and secondary amines, and it exhibited high performance across multiple substrate classes. The performance induced by the meta-terarylphosphine motif of… read more here.
Keywords: terarylphosphine; empirical computational; arylation; computational insights ... See more keywords
Computational Insights into Fuels and Chemicals Extraction from Microbial Biorefineries
Sign Up to like & getrecommendations! Published in 2018 at "Biophysical Journal"
DOI: 10.1016/j.bpj.2017.11.584
Abstract: Free Energy Temperature To determine permeability, we use the Permeability inhomogeneous solubility diffusion model, which is dependent principally on the free energy profile and the local diffusivity. To determine these values, we carry out replica… read more here.
Keywords: insights fuels; fuels chemicals; extraction microbial; computational insights ... See more keywords
Computational Insights into Iron Heterometal Installation in Polyoxovanadate-Alkoxide Clusters.
Sign Up to like & getrecommendations! Published in 2022 at "Inorganic chemistry"
DOI: 10.1021/acs.inorgchem.1c03589
Abstract: Polyoxovanadate-alkoxide clusters are a new class of electroactive species with applications in a wide variety of fields from redox catalysis to energy storage. Heterometallic installation in these species can be used to modulate the redox… read more here.
Keywords: polyoxovanadate; installation; alkoxide clusters; polyoxovanadate alkoxide ... See more keywords
Computational Insights into the Regeneration of Ovothiol and Ergothioneine and Their Selenium Analogues by Glutathione
Sign Up to like & getrecommendations! Published in 2022 at "ACS Omega"
DOI: 10.1021/acsomega.2c02506
Abstract: Ovothiol and ergothioneine are powerful antioxidants that readily react with oxidants by forming their respective disulfides. In fact, ovothiol is widely considered one of the most powerful natural antioxidants. However, for these antioxidants to be… read more here.
Keywords: selenium analogues; regeneration; ovothiol ergothioneine; ergothioneine selenium ... See more keywords
Computational insights for the hydride transfer and distinctive roles of key residues in cholesterol oxidase
Sign Up to like & getrecommendations! Published in 2017 at "Scientific Reports"
DOI: 10.1038/s41598-017-17503-x
Abstract: Cholesterol oxidase (ChOx), a member of the glucose-methanol-choline (GMC) family, catalyzes the oxidation of the substrate via a hydride transfer mechanism and concomitant reduction of the FAD cofactor. Unlike other GMC enzymes, the conserved His447… read more here.
Keywords: cholesterol oxidase; hydride transfer; insights hydride; transfer distinctive ... See more keywords
Computational insights for predicting the binding and selectivity of peptidomimetic plasmepsin IV inhibitors against cathepsin D
Sign Up to like & getrecommendations! Published in 2022 at "RSC Advances"
DOI: 10.1039/d2ra06246a
Abstract: Plasmepsins (Plms) are aspartic proteases involved in the degradation of human hemoglobin by P. falciparum and are essential for the survival and growth of the parasite. Therefore, Plm enzymes are reported as an important antimalarial… read more here.
Keywords: predicting binding; selectivity peptidomimetic; insights predicting; binding selectivity ... See more keywords
Experimental and computational insights into the mechanism of FLP mediated selective C–F bond activation
Sign Up to like & getrecommendations! Published in 2023 at "Chemical Science"
DOI: 10.1039/d2sc05632a
Abstract: Frustrated Lewis pairs (FLP) comprising of B(C6F5)3 (BCF) and 2,4,6-triphenylpyridine (TPPy), P(o-Tol)3 or tetrahydrothiophene (THT) have been shown to mediate selective C–F activation in both geminal and chemically equivalent distal C–F sites. In comparison to… read more here.
Keywords: experimental computational; mechanism flp; activation; insights mechanism ... See more keywords
Computational insights into the concomitant changes of hollow interior evolution in [SbnAunSbn]m (n=3, 4, 5, 6; m= -3, -2, -1, -2) complex
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DOI: 10.1063/1.4976620
Abstract: A series of novel all-metal sandwich species, [SbnAunSbn]m (n= 3, 4, 5, 6; m= -3, -2, -1, -2), are carefully designed and are systematically investigated in term of structure, bonding nature, stability, and potential application.… read more here.
Keywords: hollow interior; interior evolution; changes hollow; concomitant changes ... See more keywords
Computational Insights into Natural Antischistosomal Metabolites as SmHDAC8 Inhibitors: Molecular Docking, ADMET Profiling, and Molecular Dynamics Simulation
Sign Up to like & getrecommendations! Published in 2023 at "Metabolites"
DOI: 10.3390/metabo13050658
Abstract: Schistosomiasis is a neglected tropical disease with a significant socioeconomic impact. It is caused by several species of blood trematodes from the genus Schistosoma, with S. mansoni being the most prevalent. Praziquantel (PZQ) is the… read more here.
Keywords: molecular docking; molecular dynamics; insights natural; natural antischistosomal ... See more keywords
Experimental, Spectroscopic, and Computational Insights into the Reactivity of “Methanal” with 2-Naphthylamines
Sign Up to like & getrecommendations! Published in 2023 at "Molecules"
DOI: 10.3390/molecules28041549
Abstract: The reactions of 2-naphthylamine and methyl 6-amino-2-naphthoate with formalin and paraformaldehyde were studied experimentally, spectrally, and by quantum chemical calculations. It was found that neither the corresponding aminals nor imines were formed under the described… read more here.
Keywords: insights reactivity; methanal naphthylamines; reactivity methanal; experimental spectroscopic ... See more keywords