An application of chemometric techniques to analyze the effects of the wave function modifications on the intermolecular stretching frequencies of the hydrogen-bonded complexes

Factorial design and principal component models are used to determine how ab initio H-bond stretching frequencies depend on characteristics of the molecular orbital wave functions of acetylene–HX, ethylene–HX and cyclopropane–HX π-type hydrogen complexes with X=F, Cl, CN, NC and CCH. The results obtained for the three sets of complexes show that factorial design and principal component analyses complement each other. Factorial design calculations clearly show that these frequencies are affected mostly by inclusion of electron correlation on the calculation level. On average, their values are increased by about 25 cm⁻¹ due to a change from the Hartree–Fock (HF) to Möller–Plesset 2 (MP2) level. Valence, diffuse and polarization main effects as well as valence–diffuse, diffuse–correlation and polarization–correlation interaction effects are also important to better describe a factorial model to the H-bond stretching frequencies of these hydrogen complexes. This simplified model has been successful in reproducing the complete ab initio results, which correspond to two hundred and forty calculations. Principal component analyses applied only to hydrogen-bonded complexes whose experimental frequencies are known, has revealed that the six-dimensional original space can be accurately represented by a bidimensional space defined by two principal components. Its graphical representation reveals that the experimental intermolecular stretching frequencies are in closest agreement with the MP2/6–31+G and MP2/6–311+G ab initio results.     

A formal representation for context-aware business processes

A business process is a set of activities performed in a coordinated manner within an organizational and technical environment that is aimed toward a business goal. The flexibility of a process is related to an understanding of the unexpected events that occur when people, systems and resources interact and require adjustments. Thus, business processes must be designed to respond to information about different events and their specificity. This information defines what the literature calls “context”. To broaden the perception of context in the case of a business process, this work proposes an approach to characterize the context of a business process activity in a given domain through conceptual models structured in layers. A case study was conducted to evaluate the proposal, which provided evidence of the applicability of the model.     

SUTIL – Network selection based on utility function and integer linear programming

This work presents SUTIL, a mechanism for network selection in the context of next generation networks (NGN). SUTIL selection mechanism prioritizes networks with higher relevance to the application and lower energy consumption and it enables full and seamless connectivity to mobile user devices and applications. Consequently, SUTIL contributes to realize the vision of ubiquitous computing, in which services, devices, and sensor-enriched environments interact anytime, anywhere to accomplish human designed tasks. The provided solution is based on utility function and integer linear programming and it aims at: (i) maximizing the user satisfaction while meeting application QoS and (ii) minimizing the energy consumption of devices when connecting to a target network. The solution is global since it considers for a given base station all devices that are simultaneously candidate for handoff. Simulation results showed the benefits of SUTIL usage in NGN environments.     

Role of miRNAs in Human T Cell Leukemia Virus Type 1 Induced T Cell Leukemia: A Literature Review and Bioinformatics Approach

Human T cell leukemia virus type 1 (HTLV-1) was identified as the first pathogenic human retrovirus and is estimated to infect 5 to 10 million individuals worldwide. Unlike other retroviruses, there is no effective therapy to prevent the onset of the most alarming diseases caused by HTLV-1, and the more severe cases manifest as the malignant phenotype of adult T cell leukemia (ATL). MicroRNA (miRNA) dysfunction is a common feature of leukemogenesis, and it is no different in ATL cases. Therefore, we sought to analyze studies that reported deregulated miRNA expression in HTLV-1 infected cells and patients’ samples to understand how this deregulation could induce malignancy. Through in silico analysis, we identified 12 miRNAs that stood out in the prediction of targets, and we performed functional annotation of the genes linked to these 12 miRNAs that appeared to have a major biological interaction. A total of 90 genes were enriched in 14 KEGG pathways with significant values, including TP53, WNT, MAPK, TGF-β, and Ras signaling pathways. These miRNAs and gene interactions are discussed in further detail for elucidation of how they may act as probable drivers for ATL onset, and while our data provide solid starting points for comprehension of miRNAs’ roles in HTLV-1 infection, continuous effort in oncologic research is still needed to improve our understanding of HTLV-1 induced leukemia.     

Circadian Rhythm Dysregulation and Leukemia Development: The Role of Clock Genes as Promising Biomarkers

The circadian clock (CC) is a daily system that regulates the oscillations of physiological processes and can respond to the external environment in order to maintain internal homeostasis. For the functioning of the CC, the clock genes (CG) act in different metabolic pathways through the clock-controlled genes (CCG), providing cellular regulation. The CC’s interruption can result in the development of different diseases, such as neurodegenerative and metabolic disorders, as well as cancer. Leukemias correspond to a group of malignancies of the blood and bone marrow that occur when alterations in normal cellular regulatory processes cause the uncontrolled proliferation of hematopoietic stem cells. This review aimed to associate a deregulated CC with the manifestation of leukemia, looking for possible pathways involving CG and their possible role as leukemic biomarkers.     

Discovering collaborative knowledge-intensive processes through e-mail mining

Knowledge Management aims to promote the growth, communication and preservation of knowledge within an organization, which includes managing the appropriate resources to facilitate knowledge sharing and reuse. Business Process-Oriented Knowledge Management focuses on discovering and representing the dynamic conversion of existing knowledge among participants involved in executing business processes. In this context, Knowledge-Intensive Processes are a very important and challenging specific subclass of processes, since they strongly involve socialization and informal exchanges of knowledge among participants. This paper describes in detail a method for semi-automatic discovery of relevant information characterizing Knowledge-Intensive Processes, as well as the results of further evaluation of the method. Our approach draws on the informal exchange of existing knowledge in collaborative tools such as e-mails. The output is a conceptual map that describes the main elements of a Knowledge-Intensive Process, as well as their relationships. The results from the case study conducted to evaluate the method in an organization underlined the prospects for using collaborative environments to discover the way agents perform their activities.     

Modification of coconut fibers with polyaniline for manufacture of pressure‐sensitive devices

This article studies the modification of coconut fibers with polyaniline (PAni) with help of statistical experimental design techniques. The main factors studied here were the techniques used for particle dispersion (sonication vs. magnetic stirring) and the type of initiator (ammonium persulfate, APS, vs. ammonium cerium sulfate dihydrate, Ce(IV)). The obtained materials were characterized through low field nuclear magnetic resonance, small‐and wide‐angle X‐ray scattering, scanning electron microscopy, fourier transform infrared spectroscopy, and ultraviolet–visible spectroscopy. Additionally, the electrical resistivities and respective sensitivities to variations of the applied pressure were evaluated for all obtained samples, with help of standard volume resistivity measurements and electro‐mechanical tests. The materials prepared through magnetic stirring with APS presented the best electrical and electromechanical properties, although materials prepared through sonication with Ce(IV) also presented good electrical and electromechanical properties and could be prepared much faster. As a consequence, modification of coconut fibers with PAni, using sonication as the particle dispersion technique and Ce(IV) as initiator, constitutes a very promising procedure for manufacture of pressure‐sensitive devices. POLYM. ENG. SCI., 54:2887–2895, 2014. © 2014 Society of Plastics Engineers     

Use of Ozonated Water for Disinfecting Gastrointestinal Endoscopes

The reprocessing of endoscopes is a complex procedure due to their structural design. In the constant search for new antimicrobial substances, recent studies with ozone have yielded great benefits. The present study evaluated the effects of ozonated water used to disinfect endoscopes comparing its efficacy with the conventional technique (2% glutaraldehyde). According to the results obtained, when ozonated water was used (330 mg.min.L^?1), induced a 2 log reduction of the viable microorganisms under the conditions tested. Ozonated water was a potent gastrointestinal endoscopic sanitizer, suggesting it is a feasible alternative for disinfection.     

Effect of Pluronic F127 on the 3D pore morphology of poly(N-isopropylacrylamide-co-acrylic acid) hydrogels and their nitric oxide release from S-nitrosoglutathione

Changing the pore morphology of hydrogels can be an effective strategy to modulate their drug release profiles. Herein, Pluronic F127 was used to change the three-dimensional pore morphology of crosslinked poly(N-isopropylacrylamide-co-acrylic acid) (P[NIPAm-co-AAc]) hydrogels. F127 reduced the pore diameters from 20 ± 4 to 2.9 ± 0.4 μm and from 11 ± 1 to 1.4 ± 0.4 μm in hydrogels synthesized at 8 and 30°C, respectively. Small-angle X-ray scattering indicates that the segregation of the F127 during the polymerization process induces F127 phase transitions from unimers (at 8°C) or cubic-packed micelles (at 30°C) to a lamellar structure. P(NIPAm-co-AAc) hydrogels charged with S-nitrosoglutathione (GSNO), released nitric oxide (NO) spontaneously during hydration. The decrease in the pore diameter led to a twofold to threefold increase in the rate of water absorption and a fourfold to sixfold increase in the rate of NO release of the hydrogels. F127 can be used to change the pore morphology of P(NIPAm-co-AAc) hydrogels, with concomitant changes in their rate of hydration and NO release from GSNO, opening a new perspective for their use in topical NO delivery.