Identifying redox partners and the interaction surfaces is crucial for fully understanding electron flow in a respiratory chain. In this study, we focused on the interaction of nitrous oxide reductase (N(2)OR), which catalyzes the final step in bacterial denitrification, with its physiological electron donor, either a c-type cytochrome or a type 1 copper protein. The comparison between the interaction of N(2)OR from three different microorganisms, Pseudomonas nautica, Paracoccus denitrificans, and Achromobacter cycloclastes, with their physiological electron donors was performed through the analysis of the primary sequence alignment, electrostatic surface, and molecular docking simulations, using the bimolecular complex generation with global evaluation and ranking algorithm. The docking results were analyzed taking into account the experimental data, since the interaction is suggested to have either a hydrophobic nature, in the case of P. nautica N(2)OR, or an electrostatic nature, in the case of P. denitrificans N(2)OR and A. cycloclastes N(2)OR. A set of well-conserved residues on the N(2)OR surface were identified as being part of the electron transfer pathway from the redox partner to N(2)OR (Ala495, Asp519, Val524, His566 and Leu568 numbered according to the P. nautica N(2)OR sequence). Moreover, we built a model for Wolinella succinogenes N(2)OR, an enzyme that has an additional c-type-heme-containing domain. The structures of the N(2)OR domain and the c-type-heme-containing domain were modeled and the full-length structure was obtained by molecular docking simulation of these two domains. The orientation of the c-type-heme-containing domain relative to the N(2)OR domain is similar to that found in the other electron transfer complexes.

The deactivation reaction of the [CoCp(1,4-sigma-C(4)-[Ph](4))PPh(3)] catalyst for the cyclotrimerization of acetylenes has been kinetico-mechanistically studied under different temperature, pressure, and solvent conditions. The results indicate a dramatic change in mechanism from conventional to ionic liquid solvents due to the polarity of the medium.

The activation mechanism of Pseudomonas stutzeri cytochrome c peroxidase (CCP) was probed through the mediated electrochemical catalysis by its physiological electron donor, P. stutzeri cytochrome c-551. A comparative study was carried out, by performing assays with the enzyme in the resting oxidized state as well as in the mixed-valence activated form, using cyclic voltammetry and a pyrolytic graphite membrane electrode. In the presence of both the enzyme and hydrogen peroxide, the peak-like signal of cytochrome c-551 is converted into a sigmoidal wave form characteristic of an E(r)C'(i) catalytic mechanism. An intermolecular electron transfer rate constant of (4 +/- 1) x 10(5) M(-1) s(-1) was estimated for both forms of the enzyme, as well as a similar Michaelis-Menten constant. These results show that neither the intermolecular electron transfer nor the catalytic activity is kinetically controlled by the activation mechanism of CCP in the case of the P. stutzeri enzyme. Direct enzyme catalysis using protein film voltammetry was unsuccessful for the analysis of the activation mechanism, since P. stutzeri CCP undergoes an undesirable interaction with the pyrolytic graphite surface. This interaction, previously reported for the Paracoccus pantotrophus CCP, induces the formation of a non-native conformation state of the electron-transferring haem, which has a redox potential 200 mV lower than that of the native state and maintains peroxidatic activity.

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Scenario modeling can be realized through different perspectives. In UML, scenarios are often modeled with activity models, in an early stage of development. Later, sequence diagrams are used to detail object interactions. The migration from activity diagrams to sequence diagrams is a repetitive and error-prone task. Model-Driven Development (MDD) can help streamlining this process, through transformation rules. Since the information in the activity model is insufficient to generate the corresponding complete sequence model, manual refinements are required. Our goal is to compare the relative effort of building the sequence diagrams manually with that of building them semi-automatically. Our results show a decrease in the number of operations required to build and refine the sequence model of approximately 64% when using MDD, when compared to the manual approach.

The end-Triassic extinction event (ETE), considered one of the ‘Big Five’ mass extinctions, marks a dividing line between early Mesozoic vertebrate assemblages, typically including abundant temnospondyls, basal synapsids and basal archosaurs, and ‘typical’ Mesozoic faunas dominated by dinosaurs, pterosaurs, crocodylomorphs, turtles and mammaliaforms. Recent geochemical work has provided strong evidence that the ETE is synchronous with, and likely caused by, the emplacement of the Central Atlantic magmatic province (CAMP). However, stratigraphic sections containing both terrestrial vertebrates and CAMP basalts are scarce, complicating attempts to examine terrestrial faunal changes during this extinction event. The Triassic–Jurassic Algarve Basin, southern Portugal, is an extensional rift basin to-marginal marine red beds (the ‘Grés de Silves’ Group) interbedded with CAMP basalts.... bonebed from the interval ‘AB1’ of the Grés de Silves. Preliminary excavations yielded at least nine well-preserved temnospondyl individuals represented by partial to nearly complete skulls and disarticulated postcranial elements of juvenile to adult ages. Nearly all material appears to represent a single species of metoposaurid referable to the genus Metoposaurus, well known from the late Carnian–early Norian of Germany and Poland. A number of char- acters of the occiput and mandible suggest that the Algarve material may represent a new species. This new material provides new data on the diversity and paleogeographical distri- bution of the metoposaurids, a highly autapomorphic and peculiar group composed of large aquatic carnivores with a unique elongated but brevirostral skull. This taxon also provides [...] Horizon may be within or close to the late Carnian–early Norian. Additional bone-bearing horizons within the ‘Grés de Silves’ provide a rare opportunity to examine terrestrial faunal change in the lead-up to the ETE.

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