Towards biomimetic models of the reduced [FeFe]-hydrogenase that preserve the key structural features of the enzyme active site; a DFT investigation

[FeFe]-hydrogenases are the most efficient biological catalysts available for the H₂ evolution reaction. Their active site – the H-cluster – features a diiron subsite which has the peculiar characteristic of bearing cyanide groups hydrogen-bonded to the apoprotein as well as carbonyl ligands. Notably, one of the CO ligands is disposed in bridging position between the metal centers. This allows one of the Fe ions to retain a square pyramidal coordination – which determines the assumption of the so-called “rotated structure” – with a vacant coordination site in trans to the μ-CO group, ready to bind protons when the active site is in the Fe^IFe^I state. Many Fe^IFe^I biomimetic models have been synthesized and characterized so far, but most of them fail to reproduce the orientation of the diatomic ligands that is observed in the enzyme active site.     

Selection of a representative value function in robust multiple criteria sorting

We introduce the concept of a representative value function in robust ordinal regression applied to multiple criteria sorting problems. The proposed approach can be seen as an extension of UTADIS^GMS, a new multiple criteria sorting method that aims at assigning actions to p pre-defined and ordered classes. The preference information supplied by the decision maker (DM) is composed of desired assignments of some reference actions to one or several contiguous classes—they are called assignment examples. The robust ordinal regression builds a set of general additive value functions compatible with the assignment examples and results in two assignments: necessary and possible. The necessary assignment specifies the range of classes to which the action can be assigned considering all compatible value functions simultaneously. The possible assignment specifies, in turn, the range of classes to which the action can be assigned considering any compatible value function individually. In this paper, we propose a way of selecting a representative value function among the set of compatible ones. We identify a few targets which build on results of the robust ordinal regression and could be attained by a representative value function. They concern enhancement of differences between possible assignments of two actions. In this way, the selected function highlights the most stable part of the robust sorting, and can be perceived as representative in the sense of robustness preoccupation. We envisage two possible uses of the representative value function in decision support systems. The first one is an explicit exhibition of the function along with the results of the UTADIS^GMS method, in order to help the DM to understand the robust sorting. The other is an autonomous use, in order to supply the DM with sorting obtained by an example-based procedure driven by the chosen function. Three case studies illustrating the use of a representative value function in real-world decision problems are presented. One of those studies is devoted to the comparison of the introduced concept of representativeness with alternative procedures for determining a single value function, which we adapted to sorting problems, because they were originally proposed for ranking problems.     

Home visits by neighborhood Mentor Mothers provide timely recovery from childhood malnutrition in South Africa: results from a randomized controlled trial

Background  

Child and infant malnourishment is a significant and growing problem in the developing world. Malnourished children are at high risk for negative health outcomes over their lifespans. Philani, a paraprofessional home visiting program, was developed to improve childhood nourishment. The objective of this study is to evaluate whether the Philani program can rehabilitate malnourished children in a timely manner.     

IgA antibodies to tissue transglutaminase: An effective diagnostic test for celiac disease

OBJECTIVE: Tissue transglutaminase (tTG) is the main autoantigen recognized by endomysial antibodies. The aim of this study was to assess sensitivity, specificity, and predictive value of IgA and IgG antibodies to tTG in the diagnosis of celiac disease compared with endomysial antibodies. STUDY DESIGN: We established enzyme-linked immunosorbent assay procedures to measure IgA and IgG antibodies to tTG in sera from 48 untreated and 33 treated patients with celiac disease and from 63 patients with gastrointestinal disease who were in a control group. Sera from 10 patients with celiac disease were examined at various times after gluten was reintroduced into the patients' diet. RESULTS: Both IgA and IgG to tTG were significantly (P <.001) higher in serum of untreated patients with celiac disease versus those in the control group; IgA but not IgG was significantly (P <.001) higher in untreated versus treated patients with celiac disease. IgA and IgG antitissue tTG had a diagnostic sensitivity, specificity, and positive predictive value of 92% and 21%, 98% and 97%, and 98% and 83%, respectively. The concordance rate of IgA anti-tTG with IgA antiendomysial antibodies was 95%. In 5 of the 10 patients undergoing gluten challenge, IgA antiendomysium antibodies were detected earlier than IgA anti-tTG antibodies. CONCLUSIONS: tTG-based enzyme-linked immunosorbent assay is an effective diagnostic test, although immunofluorescent-based assays are more sensitive, particularly during gluten challenge.     

New Approach to Water Distribution Network Calibration

A new approach is proposed for calibrating hydraulic network models. This procedure uses a nonlinear optimization algorithm along with a standard, off-the-shelf, network solver. Pipe roughness is adjusted until simulation results agree with the values observed in the field. To achieve realistic calibrated roughness values, the objective is to minimize the sum of the squares of the differences between the calibrated and initial pipe roughness estimates, under a set of constraints determined from a sensitivity matrix. The algorithm is applied to a sample network, and the resulting calibrated network is tested under different loading conditions.     

Shape-dependent effects in a series of aromatic nitro compounds acting as mutagenic agents on S. typhimurium TA98

Freshly isolated hepatocytes of the clawed toad, Xenopus laevis, were cultured for at least 3 days. The viability of the cells was characterized using staining and biochemical methods. In particular, the glucose and glycogen balance was tested. After culture for 16-20 hrs, the cells were subjected to hormonal treatment. Both adrenaline and arginine vasotocin stimulated the release of glucose in a dose dependent manner. 10(-6) M concentrations were strongly effective. The determination of the glycogen balance made it clear that the glucose release is mainly due to glycogenolysis. Using receptor antagonists and agonists, it has been shown that the effect of adrenaline is clearly mediated by beta-type receptors. Arginine vasotocin stimulated glycogenolysis via a type of receptor which is similar to the V2-receptor of mammals. This means that cAMP is involved in the response to both types of hormones which is in contrast to that which is known about the effect of nonapeptides on the liver of mammals.