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Myrosinase from Sinapis alba hydrolyzes glycosidic bonds of β-d-S-glucosides. The enzyme shows an enhanced activity in the presence of l-ascorbic acid. In this work, we employed combined quantum mechanical and molecular mechanical (QM/MM) calculations and molecular dynamics simulations to study the catalytic reaction of wild-type myrosinase and its E464A, Q187A, and Q187E mutants. Test calculation

Background: Ribonucleotide reductases (RNRs) catalyze the formation of the deoxyribonucleotides that are essential for DNA synthesis. The R2 subunit of Escherichia coli RNR is a homodimer containing one dinuclear iron centre per monomer. A tyrosyl radical is essential for catalysis, and is formed via a reaction in which the reduced, diferrous form of the iron centre activates dioxygen. To help und

The atomic arrangement of the terminating facets on spinel Co3O4 nanocrystals is strongly linked to their catalytic performance. However, the spinel crystal structure offers multiple possible surface terminations depending on the synthesis. Thus, understanding the terminating surface atomic structure is essential in developing high-performance Co3O4 nanocrystals. In this work, we present direct at

The Amazon Basin is a unique region to study atmospheric aerosols, given their relevance for the regional hydrological cycle and the large uncertainty of their sources. Multi-year datasets are crucial when contrasting periods of natural conditions and periods influenced by anthropogenic emissions. In the wet season, biogenic sources and processes prevail, and the Amazonian atmospheric composition

Deoxygenation affects many continental shelf seas across the world today and results in increasing areas of hypoxia (dissolved oxygen concentration ([O2]) <1.4 ml/L). The Baltic Sea is increasingly affected by deoxygenation. Deoxygenation correlates with other environmental variables such as changing water temperature and salinity and is directly linked to ongoing global climate change. To place t

The chemical composition of foraminiferal calcite is widely used for studying past environmental conditions and biogeochemistry. However, high rates of microbial organic matter degradation and abundant dissolved metal sources in sediments and pore waters may impede the application of foraminifera-based proxies due to formation of secondary carbonates or other authigenic minerals on and/or inside o

Petrochemical enterprises in Kazakhstan discharge polluted wastewater into special recipients. Contaminants infiltrate through the soil into the groundwater, which potentially affects public health and environment safety. This paper presents the evaluation of a 7-year monitoring program from one of the factories and includes nineteen variables from nine wells during 2013–2019. Several multivariate

Synchrotron radiation (SR) is an interesting tool for probing the properties of the matter in various domains such as nanotechnology, energy materials, catalysis and the cultural heritage. Herein, we synthesized nanomultiferroic samples La1−xCexFeO3 (0.00 ≤ x ≤ 0.15) using auto combustion method and glycine as a fuel. The magnetic behavior was studied and interrelated with the results of synchrotr

The HLA-DQ β-chain gene shows a close association with susceptibility or resistance to autoimmune insulin-dependent diabetes mellitus (IDDM) and it has been suggested that the amino acid in position 57 may be of pathogenetic importance. To study the expression of the IDDM associated HLA-DQ β-chain alleles, we immunized rabbits with 12 to 13 amino acid long peptides representing HLA-DQw7 and -DQw8

Cyclin-dependent kinases (CDKs) that control cell cycle progression are regulated in many ways, including activating phosphorylation of a conserved threonine residue. This essential phosphorylation is carried out by the CDK-activating kinase (CAK). Here we examine the effects of replacing this threonine residue in human CDK2 by serine. We found that cyclin A bound equally well to wild-type CDK2 (C