The mechanistic details of the (^PhBPE)Co-catalyzed asymmetric hydrogenation of enamides are investigated using computational and experimental approaches. Four mechanistic possibilities are compared: a direct Co(0)/Co(II) redox path, a metathesis pathway, a nonredox Co(II) mechanism featuring an azametallacycle, and a possible enamide−imine tautomerization pathway. The results indicate ...

Per- and polyfluoroalkyl substances (PFAS) are stable organic chemicals, which have been used globally since the 1940s and have caused PFAS contamination around the world. This study explores perfluorooctanoic acid (PFOA) enrichment and destruction by a combined method of sorption/desorption and photocatalytic reduction. A novel biosorbent (PG-PB) was developed from raw pine bark by grafting amine ...

We present an updated semi-experimental absolute shielding scale for the 17O and 33S nuclei. These new shielding scales are based on accurate rotational microwave data for the spin–rotation constants of H2 17O [Puzzarini et al., J. Chem. Phys. 131, 234304 (2009)], C17O [Cazzoli et al., Phys. Chem. Chem. Phys. 4, 3575 (2002)], and H2 33S [Helgaker et al., J. Chem. Phys. 139, 244308 (2013)] ...

Compared to their amide analogs, peptidic esters have a lower propensity for intramolecular hydrogen bonding, and thus most likely quite different stable geometries. On the other hand, their similarity and facile conversion to peptides has led to their broad use in synthetic and biological applications. This dichotomy creates a need to understand their conformational properties. Here, we study the ...

The psychrophilic and mesophilic endonucleases A (EndA) from Aliivibrio salmonicida (VsEndA) and Vibrio cholera (VcEndA) have been studied experimentally in terms of the biophysical properties related to thermal adaptation. The analyses of their static X-ray structures was no sufficient to rationalize the determinants of their adaptive traits at the molecular level. Thus, we used Molecular Dynamics ...

A scalar-relativistic DFT study of isoelectronic, quadruple-bonded Group 6 metalloporphyrins (M = Mo, W) and Group 7 metallocorroles (M = Tc, Re) has uncovered dramatic differences in ionization potential (IP) and electron affinity (EA) among the compounds. Thus, both the IPs and EAs of the corrole derivatives are 1 eV or more higher than those of the porphyrin derivatives. These differences ...

Comparisons of cell and stack designs for the electrodialytic removal of heavy metals from two harbour sediments, were made. Multivariate modelling showed that sediment properties and experimental set-ups had the highest influence on the heavy metal removal indicating that they should be modelled and analysed separately. Clean-up levels of Cu, Pb and Zn were significantly higher for the cell designs, ...

The marine Arctic isolate Halomonas sp. R5-57 was sequenced as part of a bioprospecting project which aims to discover novel enzymes and organisms from low-temperature environments, with potential uses in biotechnological applications. Phenotypically, Halomonas sp. R5-57 exhibits high salt tolerance over a wide range of temperatures and has extra-cellular hydrolytic activities with several ...

Vibrio anguillarum causes a fatal hemorrhagic septicemia in marine fish that leads to great economical losses in aquaculture world-wide. Vibrio anguillarum strain NB10 serotype O1 is a Gram-negative, motile, curved rod-shaped bacterium, isolated from a diseased fish on the Swedish coast of the Gulf of Bothnia, and is slightly halophilic. Strain NB10 is a virulent isolate that readily colonizes ...

Isocitrate dehydrogenase (IDH) catalyzes the oxidative NAD(P)+ -dependent decarboxylation of isocitrate into a-ketoglutarate and CO2 and is present in organisms spanning the biological range of temperature. We have solved two crystal structures of the thermophilic Clostridium thermocellum IDH (CtIDH), a native open apo CtIDH to 2.35 Å and a quaternary complex of CtIDH with NADP+ , isocitrate and ...