Unveiling Bifunctional Hydrogen Bonding with the Help of Quantum Chemistry: The Imidazole-Water Adduct as Test Case

The ubiquitous role of water and its amphiprotic nature call for a deeper insight into the physical-chemical properties of hydrogen-bonded complexes formed with building blocks of biomolecules. In this work, the semiexperimental (SE) approach combined with the template model (TM) protocol allowed the accurate determination of the equilibrium structure of two isomeric forms of the imidazole-water complex. In this procedure, the integration of experiment (thanks to a recent rotational spectroscopy investigation) and theory is exploited, also providing the means of assessing the reliability and accuracy of different quantum-chemical approaches. Overall, this study demonstrated the robustness of the combined SE-TM approach, which can provide accurate results using affordable quantum-chemical methods. Finally, the structural and energetic characteristics of these complexes have been examined in detail and compared with those of analogous heterocycle-water adducts, also exploiting energy decomposition analyses

Real-Time Forecasting of Air Pollution Episodes in the Venetian Region. Part I: The Advection-Diffusion Model. Part II: The Kalman Predictor

The object of this overall research, which has an expected duration of two years is to set up a scheme for predicting ground-level pollutant concentrations for real-time control purposes (i.e. the action to be taken at the emission sources in the presence of forthcoming high pollutant events). The forecasting scheme is described, together with its application to sulphur dioxide pollution in the Venetian lagoon area. The scheme is based on a complex mathematical model to be run on a computer and receiving at the beginning of each interval of time all the information (about the meteorological and emission situation) required for the prediction. The type of control action which should be taken on the basis of such a forecast is the object of this part of the research

Improving Students\u27 Speaking Skills Through Think-pair-share Technique

Think-pair-share technique is a cooperative technique which is used to teach in the classroom with emphasized on activities students done at each of the stages. The purpose of this research was to describe how TPS technique improve students\u27 speaking skill on the Eleventh grade students AP1 (Akomodasi Perhotelan) of SMKN 5 Pontianak. This research used classroom action research as the research design. The sample of this research were 28 students of Eleventh grade, Akomodasi Perhotelan class. There was improvement in each cycle after applying TPS technique in the classroom. The students\u27 achievement in the first cycle was categorized as poor to average and students\u27 achievement in the second and third cycle were categorized as average to good. The improvement also can be seen by the activeness of students\u27 involvement in the speaking activities while teaching learning process. TPS technique can be used by the teacher as alternative to improve students\u27 speaking skill

Cyclosporin A blocks calcium-dependent pathways of gene activation

We have used an interleukin-2 (IL-2) promoter-CAT fusion gene to study activation of IL-2 gene expression by IL-1, phytohemagglutinin (PHA), phorbol myristate acetate (PMA), and calcium ionophore in the murine thymoma line EL4 and the human lymphoma line Jurkat. The two cell lines respond differently to combinations of these stimuli. IL-1 in combination with suboptimal concentration of PMA induced chloramphenicol acetyltransferase (CAT) activity in EL4. In Jurkat cells, IL-1 failed to synergize with PMA or PHA. Cotransfection with the IL-2/CAT gene and a construct capable of expressing murine T-cell type IL-1 receptors converted Jurkat cells to IL-1 responsiveness. IL-1 in combination with PHA but not with PMA resulted in induction of CAT activity in these cells. Induction of IL-2/CAT activity by all stimuli in both cell lines was blocked by the presence of EGTA in the culture medium. EGTA did not inhibit IL-1/PMA activation of an SV40 early promoter-CAT fusion gene in either EL4 or Jurkat cells; therefore, calcium was not required for IL-1 or PMA signal transduction. Jurkat cells were shown to differ from EL4 in their requirement for calcium mobilization. Two different calcium-dependent pathways of gene activation were distinguished, both of which were blocked by the immunosuppressive drug cyclosporin A

Hollow-Core Fiber-Based Biosensor: A Platform for Lab-in-Fiber Optical Biosensors for DNA Detection

In this paper, a novel platform for lab-in-fiber-based biosensors is studied. Hollow-core tube lattice fibers (HC-TLFs) are proposed as a label-free biosensor for the detection of DNA molecules. The particular light-guiding mechanism makes them a highly sensitive tool. Their transmission spectrum is featured by alternations of high and low transmittance at wavelength regions whose values depend on the thickness of the microstructured web composing the cladding around the hollow core. In order to achieve DNA detection by using these fibers, an internal chemical functionalization process of the fiber has been performed in five steps in order to link specific peptide nucleic acid (PNA) probes, then the functionalized fiber was used for a three-step assay. When a solution containing a particular DNA sequence is made to flow through the HC of the TLF in an ‘optofluidic’ format, a bio-layer is formed on the cladding surfaces causing a red-shift of the fiber transmission spectrum. By comparing the fiber transmission spectra before and after the flowing it is possible to identify the eventual formation of the layer and, therefore, the presence or not of a particular DNA sequence in the solution

Real-Time Control of Sulphur Dioxide Emissions from an Industrial Area

Real-time emission control is an air quality policy which is alternative to permanent emission reduction. In general terms, it consists of controlling emission only when a forthcoming episode is forecast. Thus, control costs are lower than costs due to permanent abatement. The natural application is a case characterized by a limited number of polluting sources. In more specific terms, a real-time emission control scheme consists of the following operations at the beginning of each time interval (hour,say): (i) Collect current concentration and meteorological measures by a monitoring network. (ii) Forecast future values of relevant local meteorological variables. (iii) On the basis of information about current concentration values, forecast meteorology and scheduled emissions predict future concentrations. (iv) If future concentrations exceed some reference level, reduce the scheduled emissions. The paper describes a case study [application of scheme (i)-(iv)] to sulphur dioxide pollution from the industrial area in the Venetian lagoon region. The general characteristics are the following: The meteorological predictors [step (ii)] are simple stochastic mathematical predictors. The concentration predictor [step (iii)] is based on a complex forecast algorithm (Kalman predictor). It is derived from the "stochastic version" of the numerical solution of the advection- diffusion partial differential equation. The control policy [step(iv)] is assumed to consist of mixing with cleaner fuel under the constraint of maintaining the production scheduled by each polluting plant. The results of the case study are supplied as cost-effectiveness curves (cost versus effectiveness of the control action)

Development and Validation of a Novel Diagnostic Test for Human Brucellosis Using a Glyco-engineered Antigen Coupled to Magnetic Beads.

Brucellosis is a highly contagious zoonosis and still a major human health problem in endemic areas of the world. Although several diagnostic tools are available, most of them are difficult to implement especially in developing countries where complex health facilities are limited. Taking advantage of the identical structure and composition of the Brucella spp. and Yersinia enterocolitica O:9 O-polysaccharide, we explored the application of a recombinant Y. enterocolitica O:9-polysaccharide-protein conjugate (OAg-AcrA) as a novel antigen for diagnosis of human brucellosis. We have developed and validated an indirect immunoassay using OAg-AcrA coupled to magnetic beads. OAg-AcrA was produced and purified with high yields in Y. enterocolitica O:9 cells co-expressing the oligosaccharyltransferase PglB and the protein acceptor AcrA of Campylobacter jejuni without the need for culturing Brucella. Expression of PglB and AcrA in Y. enterocolitica resulted in the transfer of the host O-polysaccharide from its lipid carrier to AcrA. To validate the assay and determine the cutoff values a receiver-operating characteristic analysis was performed using a panel of characterized serum samples obtained from healthy individuals and patients of different clinical groups. Our results indicate that, using this assay, it is possible to detect infection caused by the three main human brucellosis agents (B. abortus, B. melitensis and B. suis) and select different cutoff points to adjust sensitivity and specificity levels as needed. A cutoff value of 13.20% gave a sensitivity of 100% and a specificity of 98.57%, and a cutoff value of 16.15% resulted in a test sensitivity and specificity of 93.48% and 100%, respectively. The high diagnostic accuracy, low cost, reduced assay time and simplicity of this new glycoconjugate-magnetic beads assay makes it an attractive diagnostic tool for using not only in clinics and brucellosis reference laboratories but also in locations with limited laboratory infrastructure and/or minimally trained community health workers.Fil: Ciocchini, Andres Eduardo. Instituto de Investigaciones Biotecnológicas - Instituto Tecnológico Chascomús (San Martin); Argentina;Fil: Rey Serantes, Diego A.. Instituto de Investigaciones Biotecnológicas - Instituto Tecnológico Chascomús (San Martin); Argentina;Fil: Melli, Luciano Jorge. Instituto de Investigaciones Biotecnológicas - Instituto Tecnológico Chascomús (San Martin); Argentina;Fil: Iwashkiw, Jeremy A.. University of Alberta . Department of Biological Sciences . Alberta Glycomics Centre; Estados Unidos de América;Fil: Deodato, Bettina. Hospital Múñiz. Unidad de Enfermedades Infecciosas; Argentina;Fil: Wallach, Jorge. Hospital Múñiz. Unidad de Enfermedades Infecciosas; Argentina;Fil: Feldman, Mario F. University of Alberta . Department of Biological Sciences . Alberta Glycomics Centre; Estados Unidos de América;Fil: Ugalde, Juan E. Instituto de Investigaciones Biotecnológicas - Instituto Tecnológico Chascomús (San Martin); Argentina;Fil: Comerci, Diego J. Instituto de Investigaciones Biotecnológicas - Instituto Tecnológico Chascomús (San Martin); Argentina

Combining Litter Observations with a Regional Ocean Model to Identify Sources and Sinks of Floating Debris in a Semi-enclosed Basin: The Adriatic Sea

Visual ship transect surveys provide crucial information about the density, and spatial distribution of floating anthropogenic litter in a basin. However, such observations provide a ‘snapshot’ of local conditions at a given time and cannot be used to deduce the provenance of the litter or to predict its fate, crucial information for management and mitigation policies. Particle tracking techniques have seen extensive use in these roles, however, most previous studies have used simplistic initial conditions based on bulk average inputs of debris to the system. Here, observations of floating anthropogenic macro debris in the Adriatic Sea are used to define initial conditions (number of particles, location, and time) in a Lagrangian particle tracking model. Particles are advected backward and forward in time for 60 days (120 days total) using surface velocities from an operational regional ocean model. Sources and sinks for debris observed in the central and southern Adriatic in May 2013 and March 2015 included the Italian coastline from Pescara to Brindisi, the Croatian island of Mljet, and the coastline from Dubrovnik through Montenegro to Albania. Debris observed in the northern Adriatic originated from the Istrian peninsula to the Italian city of Termoli, as well as the Croatian island of Cres and the Kornati archipelago. Particles spent a total of roughly 47 days afloat. Coastal currents, notably the eastern and western Adriatic currents, resulted in large alongshore displacements. Our results indicate that anthropogenic macro debris originates largely from coastal sources near population centers and is advected by the cyclonic surface circulation until it strands on the southwest (Italian) coast, exits the Adriatic, or recirculates in the southern gyreVersión del edito

The (decision) tree of fertility: an innovative decision-making algorithm in assisted reproduction technique

Purpose: Several mathematical models have been developed to estimate individualized chances of assisted reproduction techniques (ART) success, although with limited clinical application. Our study aimed to develop a decisional algorithm able to predict pregnancy and live birth rates after controlled ovarian stimulation (COS) phase, helping the physician to decide whether to perform oocytes pick-up continuing the ongoing ART path. Methods: A single-center retrospective analysis of real-world data was carried out including all fresh ART cycles performed in 1998–2020. Baseline characteristics, ART parameters and biochemical/clinical pregnancies and live birth rates were collected. A seven-steps systematic approach for model development, combining linear regression analyses and decision trees (DT), was applied for biochemical, clinical pregnancy, and live birth rates. Results: Of fresh ART cycles, 12,275 were included. Linear regression analyses highlighted a relationship between number of ovarian follicles > 17 mm detected at ultrasound before pick-up (OF17), embryos number and fertilization rate, and biochemical and clinical pregnancy rates (p < 0.001), but not live birth rate. DT were created for biochemical pregnancy (statistical power–SP:80.8%), clinical pregnancy (SP:85.4%), and live birth (SP:87.2%). Thresholds for OF17 entered in all DT, while sperm motility entered the biochemical pregnancy’s model, and female age entered the clinical pregnancy and live birth DT. In case of OF17 < 3, the chance of conceiving was < 6% for all DT. Conclusion: A systematic approach allows to identify OF17, female age, and sperm motility as pre-retrieval predictors of ART outcome, possibly reducing the socio-economic burden of ART failure, allowing the clinician to perform or not the oocytes pick-up