Search results for: phase behavior

Authors: Luís R. Silva, Ana C. Gonçalves, Catarina Bento, Fábio Jesus, Branca M. Silva

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Prunus avium Linnaeus, more known as sweet cherry, is one of the most appreciated fruit worldwide. Most of these quantities are produced in Fundão region, being Saco the cultivar most produced. Saco is very rich in bioactive compounds, especially phenolics, and presents great antioxidant capacity. The purpose of the present study was to investigate the chemical profile and biological potential, concerning antioxidant, anti-diabetic activity and protective effects towards erythrocytes by Saco sweet cherry collected from Fundão region (Portugal). The hydroethanolic extracts were prepared and passed through a C18 solid-phase extraction column. The phenolic profile analyzed by LC-DAD method allowed to the identification of 22 phenolic compounds, being 16 non-phenolics and 6 anthocyanins. In respect to non-coloured phenolics, 3-O-caffeoylquinic and ρ-coumaroylquinic acids were the main ones. Concerning to anthocyanins, cyanidin-3-O-rutinoside was found in higher amounts. Relatively to biological potential, Saco showed great antioxidant potential, through DPPH and NO radical assays, with IC50 =16.24 ± 0.46 µg/mL and IC50 = 176.69 ± 3.35 µg/mL for DPPH and NO, respectively. These results were similar to those obtained for ascorbic acid control (IC50 = 16.92 ± 0.69 and IC50 = 162.66 ± 1.31 μg/mL for DPPH and NO, respectively). In respect to antidiabetic potential, Saco revealed capacity to inhibit α-glucosidase in a dose-dependent manner (IC50 = 10.79 ± 0.40 µg/mL), being much active than positive control acarbose (IC50 = 306.66 ± 0.84 μg/mL). Additionally, Saco extracts revealed protective effects against ROO•-mediated toxicity generated by AAPH in human blood erythrocytes, inhibiting hemoglobin oxidation (IC50 = 38.57 ± 0.96 μg/mL) and hemolysis (IC50 = 73.03 ± 1.48 μg/mL), in a concentration-dependent manner. However, Saco extracts were less effective than quercetin control (IC50 = 3.10 μg/mL and IC50 = 0.7 μg/mL for inhibition of hemoglobin oxidation and hemolysis, respectively). The results obtained showed that Saco is an excellent source of phenolic compounds. These ones are natural antioxidant substances, which easily capture reactive species. This work presents new insights regarding sweet cherry antioxidant properties which may be useful for the future development of new therapeutic strategies for preventing or attenuating oxidative-related disorders.

Keywords: antioxidant capacity, health benefits, phenolic compounds, saco

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Authors: Yulinda Rizky Pratiwi, Fuji Anugrah Emily

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Management of Occupational Safety and Health (OSH) are appropriately applied properly by all workers and pekarya in the company. K3 management application also has become very important to prevent accidents. Violation of the rules regarding the K3 has often occurred from time to time. By 2015 the number of occurrences of a violation of the K3 or so-called unsafe action tends to increase. Until finally in January 2016, the number increased drastically unsafe action. Trigger increase in the number of unsafe action is a decrease in the quality of management practices K3. While the application of K3 management performed by each individual thought to be influenced by the attitude and observation guide the actions of each of the individual. In addition to the decline in the quality of K3 management application may result in increased likelihood of accidents and losses for the company as well as the local co-workers. The big difference in the number of unsafe action is very significant in the month of January 2016, making the company Pertamina as the national oil company must do a lot of effort to keep track of how the implementation of K3 management on every worker and pekarya, one at PT Pertamina EP Cepu Field Asset IV. To consider the effort to control the implementation of K3 management can be seen from the attitude and observation guide the actions of the workers and pekarya. By using Multiple Linear Regression can be seen the influence of attitude and action observation guide workers and pekarya the K3 management application that has been done. The results showed that scores K3 management application of each worker and pekarya will increase by 0.764 if the score pekarya worker attitudes and increase one unit, whereas if the score Reassurance action guidelines and pekarya workers increased by one unit then the score management application K3 will increase by 0.754.

Keywords: occupational safety and health, management of occupational safety and health, unsafe action, multiple linear regression

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Authors: Ashkan Ebadi, Adam Krzyzak

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Recommender systems, also known as recommender engines, have become an important research area and are now being applied in various fields. In addition, the techniques behind the recommender systems have been improved over the time. In general, such systems help users to find their required products or services (e.g. books, music) through analyzing and aggregating other users’ activities and behavior, mainly in form of reviews, and making the best recommendations. The recommendations can facilitate user’s decision making process. Despite the wide literature on the topic, using multiple data sources of different types as the input has not been widely studied. Recommender systems can benefit from the high availability of digital data to collect the input data of different types which implicitly or explicitly help the system to improve its accuracy. Moreover, most of the existing research in this area is based on single rating measures in which a single rating is used to link users to items. This paper proposes a highly accurate hotel recommender system, implemented in various layers. Using multi-aspect rating system and benefitting from large-scale data of different types, the recommender system suggests hotels that are personalized and tailored for the given user. The system employs natural language processing and topic modelling techniques to assess the sentiment of the users’ reviews and extract implicit features. The entire recommender engine contains multiple sub-systems, namely users clustering, matrix factorization module, and hybrid recommender system. Each sub-system contributes to the final composite set of recommendations through covering a specific aspect of the problem. The accuracy of the proposed recommender system has been tested intensively where the results confirm the high performance of the system.

Keywords: tourism, hotel recommender system, hybrid, implicit features

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Authors: Jeaha Yang, Ahmed Khan, Donna L. Rodela, Mohammed A. Qaudeer

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Traditional supply chain silos still exist today due to the difficulty of establishing trust between various partners and technological barriers across industries. Companies lose opportunities and revenue and inadvertently make poor business decisions resulting in further challenges. Blockchain technology can bring a new level of transparency through sharing information with a distributed ledger in a decentralized manner that creates a basis of trust for business. Blockchain is a loosely coupled, hub-style communication network in which trading partners can work indirectly with each other for simpler integration, but they work together through the orchestration of their supply chain operations under a coherent process that is developed jointly. A Blockchain increases efficiencies, lowers costs, and improves interoperability to strengthen and automate the supply chain management process while all partners share the risk. Blockchain ledger is built to track inventory lifecycle for supply chain transparency and keeps a journal of inventory movement for real-time reconciliation. State design patterns are used to capture the life cycle (behavior) of inventory management as a state machine for a common, transparent and coherent process which creates an opportunity for trading partners to become more responsive in terms of changes or improvements in process, reconcile discrepancies, and comply with internal governance and external regulations. It enables end-to-end, inter-company visibility at the unit level for more accurate demand planning with better insight into order fulfillment and replenishment.

Keywords: supply chain management, inventory trace-ability, perpetual inventory system, inventory lifecycle, blockchain, inventory consignment, supply chain transparency, digital thread, demand planning, hyper ledger fabric

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Authors: Mohanad Rezeq, Tarik Aouam, Frederik Gailly

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In times of armed conflicts, various security checkpoints are placed by authorities to control the flow of merchandise into and within areas of conflict. The flow of humanitarian trucks that is added to the regular flow of commercial trucks, together with the complex security procedures, creates congestion and long waiting times at the security checkpoints. This causes distribution costs to increase and shortages of relief aid to the affected people to occur. Our research proposes a decision-support tool to assist planners and policymakers in building efficient plans for the distribution of relief aid, taking into account congestion at security checkpoints. The proposed tool is built around a multi-item humanitarian distribution planning model based on multi-phase design science methodology that has as its objective to minimize distribution and back ordering costs subject to capacity constraints that reflect congestion effects using nonlinear clearing functions. Using the 2014 Gaza War as a case study, we illustrate the application of the proposed tool, model the underlying relief-aid humanitarian supply chain, estimate clearing functions at different security checkpoints, and conduct computational experiments. The decision support tool generated a shipment plan that was compared to two benchmarks in terms of total distribution cost, average lead time and work in progress (WIP) at security checkpoints, and average inventory and backorders at distribution centers. The first benchmark is the shipment plan generated by the fixed capacity model, and the second is the actual shipment plan implemented by the planners during the armed conflict. According to our findings, modeling and optimizing supply chain flows reduce total distribution costs, average truck wait times at security checkpoints, and average backorders when compared to the executed plan and the fixed-capacity model. Finally, scenario analysis concludes that increasing capacity at security checkpoints can lower total operations costs by reducing the average lead time.

Keywords: humanitarian distribution planning, relief-aid distribution, congestion, clearing functions

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Authors: K. Sathishkumar, V. Thiagarasu

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Due to recent advances in DNA microarray technology, it is now feasible to obtain gene expression profiles of tissue samples at relatively low costs. Many scientists around the world use the advantage of this gene profiling to characterize complex biological circumstances and diseases. Microarray techniques that are used in genome-wide gene expression and genome mutation analysis help scientists and physicians in understanding of the pathophysiological mechanisms, in diagnoses and prognoses, and choosing treatment plans. DNA microarray technology has now made it possible to simultaneously monitor the expression levels of thousands of genes during important biological processes and across collections of related samples. Elucidating the patterns hidden in gene expression data offers a tremendous opportunity for an enhanced understanding of functional genomics. However, the large number of genes and the complexity of biological networks greatly increase the challenges of comprehending and interpreting the resulting mass of data, which often consists of millions of measurements. A first step toward addressing this challenge is the use of clustering techniques, which is essential in the data mining process to reveal natural structures and identify interesting patterns in the underlying data. This work presents an analysis of several clustering algorithms proposed to deals with the gene expression data effectively. The existing clustering algorithms like Support Vector Machine (SVM), K-means algorithm and evolutionary algorithm etc. are analyzed thoroughly to identify the advantages and limitations. The performance evaluation of the existing algorithms is carried out to determine the best approach. In order to improve the classification performance of the best approach in terms of Accuracy, Convergence Behavior and processing time, a hybrid clustering based optimization approach has been proposed.

Keywords: microarray technology, gene expression data, clustering, gene Selection

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Authors: Chen Wang, Jared Evans, Yan Asmann

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With the quick evolvement of next-generation sequencing techniques, whole-exome or exome-panel data have become a cost-effective way for detection of small exonic mutations, but there has been a growing desire to accurately detect copy number variations (CNVs) as well. In order to address this research and clinical needs, we developed a sequencing coverage pattern-based method not only for copy number detections, data integrity checks, CNV calling, and visualization reports. The developed methodologies include complete automation to increase usability, genome content-coverage bias correction, CNV segmentation, data quality reports, and publication quality images. Automatic identification and removal of poor quality outlier samples were made automatically. Multiple experimental batches were routinely detected and further reduced for a clean subset of samples before analysis. Algorithm improvements were also made to improve somatic CNV detection as well as germline CNV detection in trio family. Additionally, a set of utilities was included to facilitate users for producing CNV plots in focused genes of interest. We demonstrate the somatic CNV enhancements by accurately detecting CNVs in whole exome-wide data from the cancer genome atlas cancer samples and a lymphoma case study with paired tumor and normal samples. We also showed our efficient reuses of existing exome sequencing data, for improved germline CNV calling in a family of the trio from the phase-III study of 1000 Genome to detect CNVs with various modes of inheritance. The performance of the developed method is evaluated by comparing CNV calling results with results from other orthogonal copy number platforms. Through our case studies, reuses of exome sequencing data for calling CNVs have several noticeable functionalities, including a better quality control for exome sequencing data, improved joint analysis with single nucleotide variant calls, and novel genomic discovery of under-utilized existing whole exome and custom exome panel data.

Keywords: bioinformatics, computational genetics, copy number variations, data reuse, exome sequencing, next generation sequencing

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Authors: Vaibhav Budhiraja, Chandra Mouli Pandey

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The ultrasonic synthesis of nanostructured conducting copolymer is an effective technique to synthesize polymer with desired chemical properties. This tailored nanostructure, shows tremendous improvement in sensitivity and stability to detect a variety of analytes. The present work reports ultrasonically synthesized nanostructured conducting poly(o-phenylenediamine)-co-poly(1-naphthylamine) (POPD-co-PNA). The synthesized material has been characterized using Fourier transform infrared spectroscopy (FTIR), ultraviolet-visible spectroscopy, transmission electron microscopy, X-ray diffraction and cyclic voltammetry. FTIR spectroscopy confirmed random copolymerization, while UV-visible studies reveal the variation in polaronic states upon copolymerization. High crystallinity was achieved via ultrasonic synthesis which was confirmed by X-ray diffraction, and the controlled morphology of the nanostructures was confirmed by transmission electron microscopy analysis. Cyclic voltammetry shows that POPD-co-PNA has rather high electrochemical activity. This behavior was explained on the basis of variable orientations adopted by the conducting polymer chains. The synthesized material was electrophoretically deposited at onto indium tin oxide coated glass substrate which is used as cathode and parallel platinum plate as the counter electrode. The fabricated bioelectrode was further used for detection of glucose by crosslinking of glucose oxidase in the PODP-co-PNA film. The bioelectrode shows a surface-controlled electrode reaction with the electron transfer coefficient (α) of 0.72, charge transfer rate constant (ks) of 21.77 s⁻¹ and diffusion coefficient 7.354 × 10⁻¹⁵ cm²s⁻¹.

Keywords: conducting, electrophoretic, glucose, poly (o-phenylenediamine), poly (1-naphthylamine), ultrasonic

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Authors: Zeinab Gharibi, B. Stoevesandt, J. Peinke

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Long term surface erosion of wind turbine blades, especially at the leading edge, impairs aerodynamic performance; therefore, lowers efficiency of the blades mostly in the high-speed rotor tip regions. Blade protection provides significant improvements in annual energy production, reduces costly downtime, and protects the integrity of the blades. However, this protection still influences the aerodynamic behavior, and broadband noise caused by interaction between the impinging turbulence and blade’s leading edge. This paper presents an extensive numerical aeroacoustics approach by investigating the sound power spectra of the eroded and coated NACA 64-618 wind turbine airfoil and evaluates aeroacoustics improvements after the protection procedure. Using computational fluid dynamics (CFD), different quasi 2D numerical grids were implemented and special attention was paid to the refinement of the boundary layers. The noise sources were captured and decoupled with acoustic propagation via the derived formulation of Curle’s analogy implemented in OpenFOAM. Therefore, the noise spectra were compared for clean, coated and eroded profiles in the range of chord-based Reynolds number (1.6e6 ≤ Re ≤ 11.5e6). Angle of attack was zero in all cases. Verifications were conducted for the clean profile using available experimental data. Sensitivity studies for the far-field were done on different observational positions. Furthermore, beamforming studies were done simulating an Archimedean spiral microphone array for far-field noise directivity patterns. Comparing the noise spectra of the coated and eroded geometries, results show that, coating clearly improves aerodynamic and acoustic performance of the eroded airfoil.

Keywords: computational fluid dynamics, computational aeroacoustics, leading edge, OpenFOAM

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Authors: Zakaria Kharbouch, Mustapha Bouchaara, F. Elkouihen, A. Habbal, A. Ratnani, A. Faik

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Solid-state lithium-ion batteries have garnered increasing interest in modern energy research due to their potential for safer, more efficient, and sustainable energy storage systems. Among the critical components of these batteries, the electrolyte plays a pivotal role, with LLZO garnet-based electrolytes showing significant promise. Garnet materials offer intrinsic advantages such as high Li-ion conductivity, wide electrochemical stability, and excellent compatibility with lithium metal anodes. However, optimizing ionic conductivity in garnet structures poses a complex challenge, primarily due to the multitude of potential dopants that can be incorporated into the LLZO crystal lattice. The complexity of material design, influenced by numerous dopant options, requires a systematic method to find the most effective combinations. This study highlights the utility of machine learning (ML) techniques in the materials discovery process to navigate the complex range of factors in garnet-based electrolytes. Collaborators from the materials science and ML fields worked with a comprehensive dataset previously employed in a similar study and collected from various literature sources. This dataset served as the foundation for an extensive data refinement phase, where meticulous error identification, correction, outlier removal, and garnet-specific feature engineering were conducted. This rigorous process substantially improved the dataset's quality, ensuring it accurately captured the underlying physical and chemical principles governing garnet ionic conductivity. The data refinement effort resulted in a significant improvement in the predictive performance of the machine learning model. Originally starting at an accuracy of 0.32, the model underwent substantial refinement, ultimately achieving an accuracy of 0.88. This enhancement highlights the effectiveness of the interdisciplinary approach and underscores the substantial potential of machine learning techniques in materials science research.

Keywords: lithium batteries, all-solid-state batteries, machine learning, solid state electrolytes

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Authors: Selinda England, Ben Bodnaryk

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With an unprecedented increase in provincial immigration and government support for greater international and culturally diverse learners, a trade/applied learning-focused polytechnic with four campuses within one Canadian province saw the need for intercultural awareness and an intercultural teaching competence strategy for faculty training. An institution-wide pre-assessment needs survey was conducted in 2018, in which 87% of faculty professed to have some/no training when working with international and/or culturally diverse learners. After researching fellow Polytechnics in Canada and seeing very little in the way of faculty support for intercultural competence, an institutional project team comprised of members from all facets of the Polytechnic was created and included: Indigenous experts, Academic Chairs, Directors, Human Resource Managers, and international/settlement subject matter experts. The project team was organized to develop and implement a new academic model focused on enriching intercultural competence among faculty. Utilizing a competency based model, the project team incorporated inclusive terminology into competency indicators and devised a four-phase proposal for implementing intercultural teacher training: a series of workshops focused on the needs of international and culturally diverse learners, including teaching strategies based on current TESOL methodologies, literature and online resources for quick access when planning lessons, faculty assessment examples and models of interculturally proficient instructors, and future job descriptions - all which promote and encourage development of specific intercultural skills. Results from a post-assessment survey (to be conducted in Spring 2020) and caveats regarding improvements and next steps will be shared. The project team believes its intercultural and inclusive teaching competency-based model is one of the first, institution-wide faculty supported initiatives within the Canadian college and Polytechnic post-secondary educational environment; it aims to become a leader in both the province and nation regarding intercultural competency training for trades, industry, and business minded community colleges and applied learning institutions.

Keywords: cultural diversity and education, diversity training teacher training, teaching and learning, teacher training

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Authors: Mehdi Habibagahi, Shami Nejadi, Ata Aminfar

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A significant degradation factor that impacts the durability of concrete structures is the alkali-silica reaction. Engineers are frequently charged with the challenges of conducting a thorough safety assessment of concrete structures that have been impacted by ASR. The alkali-silica reaction has a major influence on the structural capacities of structures. In most cases, the reduction in compressive strength, tensile strength, and modulus of elasticity is expressed as a function of free expansion and crack widths. Predicting the effect of ASR on flexural strength is also relevant. In this paper, a nonlinear three-dimensional (3D) finite-element model was proposed to describe the flexural strength degradation induced byASR.Initial strains, initial stresses, initial cracks, and deterioration of material characteristics were all considered ASR factors in this model. The effects of ASR on structural performance were evaluated by focusing on initial flexural stiffness, force–deformation curve, and load-carrying capacity. Degradation of concrete mechanical properties was correlated with ASR growth using material test data conducted at Tech Lab, UTS, and implemented into the FEM for various expansions. The finite element study revealed a better understanding of the ASR-affected RC beam's failure mechanism and capacity reduction as a function of ASR expansion. Furthermore, in this study, decreasing of the residual mechanical properties due to ASRisreviewed, using as input data for the FEM model. Finally, analysis techniques and a comparison of the analysis and the experiment results are discussed. Verification is also provided through analyses of reinforced concrete beams with behavior governed by either flexural or shear mechanisms.

Keywords: alkali-silica reaction, analysis, assessment, finite element, nonlinear analysis, reinforced concrete

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Authors: Laszlo Dorner

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Background: In the last few decades there has been a significant discussion within the researchers of prosocial behavior about to what extent personality characteristics matter in determining the quality and frequency of helping behaviors. Of these community activities the most important is formal volunteering which mainly realises in civil services and organizations. Recently many researches have been showed up regarding the personality factors and motivations behind volunteering). Most of these researches found strong correlation between Agreeableness and Extraversion as global traits and the time spent on volunteering and its frequency as well. Aims of research: In this research we investigate the relation between formal volunteer activities and global traits in a Hungarian volunteer sample. We hypothetise that the results appeared in the previous researches show the same pattern in Hungary as well: volunteering would be related to Agreeableness and Extraversion. We also assume that the time spent on volunteering is related to these traits, since these traits would serve as an indicator of long-term volunteering. Methods: We applied the Hungarian adaptation of Big Five Questionnaire created by Caprara, Barbaranelli és Borgogni. This self-reported questionnaire contains 132 items, and explore 5 main traits examining the person’s most important emotional and motivational features regarding its personality. This research took into account the most important socio-economical factors (age, gender, religiosity, income) which can determine volunteer activities per se. The data is evaluated by SPSS 19.0 Statistical Software. Sample: 92 volunteer (formal, mainly the volunteers of Hungarian Red Cross and Hospice Organizations)and 92 non volunteer person, with matched subsamples by the factors of age, gender and qualification. Results: The volunteer subsample shows higher values of Energy and significantly higher values of Agreeableness and Openness, however, regarding Conscientiousness and Emotional Stability the differences are not significant between the volunteer and non-volunteer subsamples.

Keywords: Big Five, comparative analysis, global traits, volunteering

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Authors: Jee-Young Lee, Joaquim J. Ferreira, Hyeo-il Ma, José-Francisco Rocha, Beomseok Jeon

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The effective management of wearing-off is a key driver of medication changes for patients with Parkinson’s disease (PD) treated with levodopa (L-DOPA). While L-DOPA is well tolerated and efficacious, its clinical utility over time is often limited by the development of complications such as dyskinesia. Still, common first-line option includes adjusting the daily L-DOPA dose followed by adjunctive therapies usually counting for the L-DOPA equivalent daily dose (LEDD). The LEDD conversion formulae are a tool used to compare the equivalence of anti-PD medications. The aim of this work is to compare the effects of opicapone (OPC) 50 mg, a catechol-O-methyltransferase (COMT) inhibitor, and an additional 100 mg dose of L-DOPA in reducing the off time in PD patients with early motor fluctuations receiving different daily L-DOPA doses. OPC was found to be well tolerated and efficacious in advanced PD population. This work utilized patients' home diary data from a 4-week Phase 2 pharmacokinetics clinical study. The Korean ADOPTION study randomized (1:1) patients with PD and early motor fluctuations treated with up to 600 mg of L-DOPA given 3–4 times daily. The main endpoint was change from baseline in off time in the subgroup of patients receiving 300–400 mg/day L-DOPA at baseline plus OPC 50 mg and in the subgroup receiving >300 mg/day L-DOPA at baseline plus an additional dose of L-DOPA 100 mg. Of the 86 patients included in this subgroup analysis, 39 received OPC 50 mg and 47 L-DOPA 100 mg. At baseline, both L-DOPA total daily dose and LEDD were lower in the L-DOPA 300–400 mg/day plus OPC 50 mg group than in the L-DOPA >300 mg/day plus L-DOPA 100 mg. However, at Week 4, LEDD was similar between the two groups. The mean (±standard error) reduction in off time was approximately three-fold greater for the OPC 50 mg than for the L-DOPA 100 mg group, being -63.0 (14.6) minutes for patients treated with L-DOPA 300–400 mg/day plus OPC 50 mg, and -22.1 (9.3) minutes for those receiving L-DOPA >300 mg/day plus L-DOPA 100 mg. In conclusion, despite similar LEDD, OPC demonstrated a significantly greater reduction in off time when compared to an additional 100 mg L-DOPA dose. The effect of OPC appears to be LEDD independent, suggesting that caution should be exercised when employing LEDD to guide treatment decisions as this does not take into account the timing of each dose, onset, duration of therapeutic effect and individual responsiveness. Additionally, OPC could be used for keeping the L-DOPA dose as low as possible for as long as possible to avoid the development of motor complications which are a significant source of disability.

Keywords: opicapone, levodopa, pharmacokinetics, off-time

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Authors: Theresa Bacon-Baguley, Martina Reinhold

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Introduction: Evaluation and analysis are the cornerstones of any successful program in higher education. When developing a program at a distant campus, it is essential that the process of evaluation and analysis be orchestrated in a timely manner with tools that can identify both the positive and negative components of distant education. We describe the utilization of a newly developed tool used to evaluate and analyze the successful expansion to a distant campus using Telepresence Technology. Like interactive television, Telepresence allows live interactive delivery but utilizes broadband cable. The tool developed is adaptable to any distant campus as the framework for the tool was derived from a systematic review of the literature. Methodology: Because Telepresence is a relatively new delivery system, the evaluation tool was developed based on a systematic review of literature in the area of distant education and ITV. The literature review identified four potential areas of concern: 1) technology, 2) confidence in the system, 3) faculty delivery of the content and, 4) resources at each site. Each of the four areas included multiple sub-components. Benchmark values were determined to be 80% or greater positive responses to each of the four areas and the individual sub-components. The tool was administered each semester during the didactic phase of the curriculum. Results: Data obtained identified site-specific issues (i.e., technology access, student engagement, laboratory access, and resources), as well as issues common at both sites (i.e., projection screen size). More specifically, students at the parent location did not have adequate access to printers or laboratory space, and students at the distant campus did not have adequate access to library resources. The evaluation tool identified that both sites requested larger screens for visualization of the faculty. The deficiencies were addressed by replacing printers, including additional orientation for students on library resources and increasing the screen size of the Telepresence system. When analyzed over time, the issues identified in the tool as deficiencies were resolved. Conclusions: Utilizing the tool allowed adjustments of the Telepresence delivery system in a timely manner resulting in successful implementation of an entire curriculum at a distant campus.

Keywords: physician assistant, telepresence technology, distant education, assessment

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Authors: M. Abderrahmane Mograne, Didier Laux, Jean-Yves Ferrandis

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Rheological characterizations of complex liquids like polymer solutions present an important scientific interest for a lot of researchers in many fields as biology, food industry, chemistry. In order to establish master curves (elastic moduli vs frequency) which can give information about microstructure, classical rheometers or viscometers (such as Couette systems) are used. For broadband characterization of the sample, temperature is modified in a very large range leading to equivalent frequency modifications applying the Time Temperature Superposition principle. For many liquids undergoing phase transitions, this approach is not applicable. That is the reason, why the development of broadband spectroscopic methods around room temperature becomes a major concern. In literature many solutions have been proposed but, to our knowledge, there is no experimental bench giving the whole rheological characterization for frequencies about a few Hz (Hertz) to many MHz (Mega Hertz). Consequently, our goal is to investigate in a nondestructive way in very broadband frequency (A few Hz – Hundreds of MHz) rheological properties using longitudinal ultrasonic waves (L waves), a unique experimental bench and a specific container for the liquid: a test tube. More specifically, we aim to estimate the three viscosities (longitudinal, shear and bulk) and the complex elastic moduli (M*, G* and K*) respectively longitudinal, shear and bulk moduli. We have decided to use only L waves conditioned in two ways: bulk L wave in the liquid or guided L waves in the tube test walls. In this paper, we will present first results for very low frequencies using the ultrasonic tracking of a falling ball in the test tube. This will lead to the estimation of shear viscosity from a few mPa.s to a few Pa.s (Pascal second). Corrections due to the small dimensions of the tube will be applied and discussed regarding the size of the falling ball. Then the use of bulk L wave’s propagation in the liquid and the development of a specific signal processing in order to assess longitudinal velocity and attenuation will conduct to the longitudinal viscosity evaluation in the MHz frequency range. At last, the first results concerning the propagation, the generation and the processing of guided compressional waves in the test tube walls will be discussed. All these approaches and results will be compared to standard methods available and already validated in our lab.

Keywords: nondestructive measurement for liquid, piezoelectric transducer, ultrasonic longitudinal waves, viscosities

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Authors: Arun Kumar Singh, Rupesh M. Das, Shailendra Saini

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The present work is an attempt to evaluate the sub-auroral ionospheric behavior under changing space weather conditions especially during high solar activity year 2014. In view of this, the GPS TEC along with Ionosonde data over Indian permanent scientific base 'Maitri', Antarctica (70°46′00″ S, 11°43′56″ E) has been utilized. The results suggested that the nature of ionospheric responses to the geomagnetic disturbances mainly depended upon the status of high latitudinal electro-dynamic processes along with the season of occurrence. Fortunately, in this study, both negative and positive ionospheric impact to the geomagnetic disturbances has been observed in a single year but in different seasons. The study reveals that the combination of equator-ward plasma transportation along with ionospheric compositional changes causes a negative ionospheric impact during summer and equinox seasons. However, the combination of pole-ward contraction of the oval region along with particle precipitation may lead to exhibiting positive ionospheric response during the winter season. Other than this, some Ionosonde based new experimental evidence also provided clear evidence of particle precipitation deep up to the low altitudinal ionospheric heights, i.e., up to E-layer by the sudden and strong appearance of E-layer at 100 km altitudes. The sudden appearance of E-layer along with a decrease in F-layer electron density suggested the dominance of NO⁺ over O⁺ at a considered region under geomagnetic disturbed condition. The strengthening of E-layer is responsible for modification of auroral electrojet and field-aligned current system. The present study provided a good scientific insight on sub-auroral ionospheric to the changing space weather condition.

Keywords: high latitude ionosphere, space weather, geomagnetic storms, sub-storm

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Authors: Sujata Gupta Kedar, J. N. Tulika

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Early researchers suggested that imprisonment had negative psychological and physical effects on its inmates, leading to psychological deterioration. The term “prisons” in the Consensus Statement of WHO is intended to denote, as those institutions which hold people who have been sentenced to a period of imprisonment by the courts for offences against the law. Thus “prisons” if local circumstances justify it, may also be taken to include secure institutions holding on a compulsory basis on any of the following categories of people: remand prisoners; civil prisoners; juvenile detainees; immigration detainees; some categories of mentally disordered patients; asylum seekers; refugees; people detained pending expulsion, deportation, exile, exclusion or any other form of compulsory transfer to other countries or areas of the country; people detained in police cells; and any other compulsorily detained group. Prisons are aimed to cure the criminal and their behavior but their records are not encouraging. Instead the imprisonment affects all prisoners in different way. From withstanding the shock of entry to the new culture, which is very different from their own, prisoners must try to determine how to spend the time in prison, since the hours appears to be endless in prisons. There is also the fear of deterioration. This article aims to provide an overview of the psychological well being of female prisoners in the prison environment in five areas- satisfaction, efficiency, sociability, mental health and interpersonal relations. Research was done on two different types of imprisonment- under trial prisoner and convict. Total sample included 22 female prisoners of Nagaon Special Jail of Assam. The instrument used for the study was based on Psychological Well Being Scale. Statistical analysis was done with t-test and one way anova test. The result demonstrated that there is no significant difference in the psychological wellbeing of female prisoners in the prison and that there is no significant difference in the psychological well being of different types of female prisoners involved in different crimes but there is significant difference in the mental health of the female prisoners in prison.

Keywords: psychological effect, female prisoners, prison, well being of prisoners

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Authors: Frank Jaksoni Mweta, Nozomu Adachi, Yoshikazu Todaka, Hirokazu Sato, Yuta Sato, Hiromi Miura, Masakazu Kobayashi, Chihiro Watanabe, Yoshiteru Aoyagi

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Advances in the consumption of hydrogen fuel increase demands of high strength steel pipes and storage tanks. However, high strength steels are highly sensitive to hydrogen embrittlement. Because the introduction of hydrogen into steel during the fabrication process or from the environment is unavoidable, it is essential to improve hydrogen embrittlement resistance of high strength steels through microstructural control. In the present study, the heterogeneous nanostructure with a tensile strength of about 1.8 GPa and the homogeneous nanostructure with a tensile strength of about 2.0 GPa of 316LN steels were generated after 92% heavy cold rolling and high-pressure torsion straining, respectively. The heterogeneous nanostructure is composed of twin domains, shear bands, and lamellar grains. The homogeneous nanostructure is composed of uniformly distributed ultrafine nanograins. The influence of heterogeneous and homogenous nanostructures on the hydrogen embrittlement resistance was investigated. The specimen for each nanostructure was electrochemically charged with hydrogen for 3, 6, 12, and 24 hours, respectively. Under the same hydrogen charging time, both nanostructures show almost the same concentration of the diffusible hydrogen based on the thermal desorption analysis. The tensile properties of the homogenous nanostructure were severely affected by the diffusible hydrogen. However, the diffusible hydrogen shows less impact on the tensile properties of the heterogeneous nanostructure. The difference in embrittlement behavior between the heterogeneous and homogeneous nanostructures was elucidated based on the mechanism of the cracks' growth observed in the tensile fractography. The hydrogen embrittlement was suppressed in the heterogeneous nanostructure because the twin domain became an obstacle for crack growth. The homogeneous nanostructure was not consisting an obstacle such as a twin domain; thus, the crack growth resistance was low in this nanostructure.

Keywords: diffusible hydrogen, heterogeneous nanostructure, homogeneous nanostructure, hydrogen embrittlement

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Authors: Shuxin Li, Peihao Song, Haixiao Hu, Dongfeng Cao

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The interactive deformation and failure mechanisms, including local bucking/delamination propagation and global bucking, are investigated in this paper with numerical simulation and validation with experimental results. Three dimensional numerical models using ABAQUS brick elements combined with cohesive elements and contact elements are developed to simulate the deformation and failure characteristics of composite laminates with and without delamination under compressive loading. The zero-thickness cohesive elements are inserted on the possible path of delamination propagation, and the inter-laminate behavior is characterized by the mixed-mode traction-separation law. The numerical simulations identified the complex feature of interaction among local buckling and/or delamination propagation and final global bucking for composite laminates with delamination under compressive loading. Firstly there is an interaction between the local buckling and delamination propagation, i.e., local buckling induces delamination propagation, and then delamination growth further enhances the local buckling. Secondly, the interaction between the out-plan deformation caused by local buckling and the global bucking deformation results in final failure of the composite laminates. The simulation results are validated by the good agreement with the experimental results published in the literature. The numerical simulation validated with experimental results revealed that the degradation of the load capacity, in particular of the compressive strength of composite structures with delamination, is mainly attributed to the combined local buckling/delamination propagation effects. Consequently, a simple field-bolt repair approach that can hinder the local buckling and prevent delamination growth is explored. The analysis and simulation results demonstrated field-bolt repair could effectively restore compressive strength of composite laminates with delamination.

Keywords: cohesive elements, composite laminates, delamination, local and global bucking, field-bolt repair

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Authors: Nana Katsia

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This paper explores the ways both medieval and medievalist conceptions of ugliness might be linked to the physical and spiritual transformation of the protagonists and how it is realised through specific musical rhythm, such as the dochmiac rhythm in the opera. As Eco and Henderson note, only one kind of ugliness could be represented in conformity with nature in the Middle Ages without destroying all aesthetic pleasure and, in turn, artistic beauty: namely, a form of ugliness which arouses disgust. Moreover, Eco explores the fact that the enemies of Christ who condemn, martyr, and crucify him are represented as wicked inside. In turn, the representation of inner wickedness and hostility toward God brings with it outward ugliness, coarseness, barbarity, and rage. Ultimately these result in the deformation of the figure. In all these regards, the non-beautiful is represented here as a necessary phase, which is not the case with classical (the ancient Greek) concepts of Beauty. As we can see, the understanding of disfigurement and ugliness in the Middle Ages was both varied and complex. In the Middle Ages, the disfigurement caused by leprosy (and other skin and bodily conditions) was interpreted, in a somewhat contradictory manner, as both a curse and a gift from God. Some saints’ lives even have the saint appealing to be inflicted with the disease as part of their mission toward true humility. We shall explore that this ‘different concept’ of ugliness (non-classical beauty) might be represented in Messiaen’s opera. According to Messiaen, the Leper and Saint François are the principal characters of the third scene, as both of them will be transformed, and a double miracle will take place in the process. Messiaen mirrors the idea of the true humility of Saint’s life and positions Le Baiser au Lépreux as the culmination of the first act. The Leper’s character represents his physical and spiritual disfigurement, which are healed after the miracle. So, the scene can be viewed as an encounter between beauty and ugliness, and that much of it is spent in a study of ugliness. Dochmiac rhythm is one of the most important compositional elements in the opera. It plays a crucial role in the process of creating a dramatic musical narrative and structure in the composition. As such, we shall explore how Messiaen represents the medieval idea of ugliness in the opera through particular musical elements linked to the main protagonists’ spiritual or physical ugliness; why Messiaen makes reference to dochmiac rhythm, and how they create the musical and dramatic context in the opera for the medieval aesthetic category of ugliness.

Keywords: ugliness in music, medieval time, saint françois d’assise, messiaen

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Authors: Nadeem Munawar, Tariq Mahmood

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Habitat manipulation is an important technique that can be used for controlling rodent damage in agricultural ecosystems. It involves intentionally manipulation of vegetation cover in adjacent habitats around the active burrows of rodents to reduce shelter, food availability and to increase predation pressure. The current study was conducted in the Pothwar Plateau during the respective non-crop period of wheat-groundnut (post-harvested and un-ploughed/non-crop fallow lands) with the aim to assess the impact of the reduction in vegetation height of adjacent habitats (field borders) on rodent’s richness and abundance. The study area was divided into two sites viz. treated and non-treated. At the treated sites, habitat manipulation was carried out by removing crop cache, and non-crop vegetation’s over 10 cm in height to a distance of approximately 20 m from the fields. The trapping sessions carried out at both treated and non-treated sites adjacent to wheat-groundnut fields were significantly different (F 2, 6 = 13.2, P = 0.001) from each other, which revealed that a maximum number of rodents were captured from non-treated sites. There was a significant difference in the overall abundance of rodents (P < 0.05) between crop stages and between treatments in both crops. The manipulation effect was significantly observed on damage to crops, and yield production resulted in the reduction of damage within the associated croplands (P < 0.05). The outcomes of this study indicated a significant reduction of rodent population at treated sites due to changes in vegetation height and cover which affect important components, i.e., food, shelter, movements and increased risk sensitivity in their feeding behavior; therefore, they were unable to reach levels where they cause significant crop damage. This method is recommended for being a cost-effective and easy application.

Keywords: agricultural ecosystems, crop damage, habitat manipulation, rodents, trapping

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Authors: Selvam M., Vadthya Poornachandar, Surender Singh

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These Reclaimed Asphalt Pavement (RAP) aggregates are generally dumped in the open area after the demolition of Asphalt Pavements. The utilization of RAP aggregates in cement concrete pavements may provide several socio-economic-environmental benefits and could embrace the circular economy. The cross recycling of RAP aggregates in the concrete pavement could reduce the consumption of virgin aggregates and saves the fertile land. However, the structural, as well as functional properties of RAP-concrete could be significantly lower than the conventional Pavement Quality Control (PQC) pavements. This warrants judicious selection of RAP fraction (coarse and fine aggregates) along with the accurate proportion of the same for PQC highways. Also, the selection of the RAP fraction and its proportion shall not be solely based on the mechanical properties of RAP-concrete specimens but also governed by the structural and functional behavior of the pavement system. In this study, an effort has been made to predict the optimum RAP fraction and its corresponding proportion for cement concrete pavements by considering the low-volume and high-volume roads. Initially, the effect of inclusions of RAP on the fresh and mechanical properties of concrete pavement mixes is mapped through an extensive literature survey. Almost all the studies available to date are considered for this study. Generally, Indian Roads Congress (IRC) methods are the most widely used design method in India for the analysis of concrete pavements, and the same has been considered for this study. Subsequently, fatigue damage analysis is performed to evaluate the required safe thickness of pavement slab for different fractions of RAP (coarse RAP). Consequently, the performance of RAP-concrete is predicted by employing the AASHTO-1993 model for the following distresses conditions: faulting, cracking, and smoothness. The performance prediction and total cost analysis of RAP aggregates depict that the optimum proportions of coarse RAP aggregates in the PQC mix are 35% and 50% for high volume and low volume roads, respectively.

Keywords: concrete pavement, RAP aggregate, performance prediction, pavement design

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Authors: Gulfam Hasan, Ijaz Ashraf, Saleem Ashraf, Muhammad Rafay Muzammil, Salman Asghar, Shafiq-Ur-Rehman Zia

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The word “climate change” has become the most popular term when anyone observes any uncertain climate variation in their respective region. Asian countries are more prone to the impact of this phenomenon, and Pakistan is the leading affected country. Last few years, governments all over the world have been trying to cater to this issue for the best entrust of their population, especially agriculture. Now the farmers in Pakistan are fully aware of the term “climate change” and are more concerned about its solutions. On the other hand, developed countries like the USA are setting a benchmark for developing countries in every sphere of life. Based on cultural and other variations, the research was carried out to identify the behavior of farmers regarding the same issue. Cross-sectional survey research was designed for an in-depth study of relevant research questions. Face-to-face interviews were conducted in Pakistan, while virtual and face-to-face interviews were conducted in the Indiana State of the USA. The results of the present study and the responses of farmers were very interesting. The common climate change mitigation strategies suggested by farmers of both countries were less use of motor vehicles (replacement with bicycles in the circle of 10 Km), less dependency on chemical fertilizers (increased use of Manure, Bio-fertilizer, Compost), and plantation of the tree. The difference of opinion was in less government interest, lack of farmers’ education, political instability (views of Pakistani farmers), awareness of local communities, self-satisfaction, and economic disparities (views of USA farmers). Based on the given evidence, it was recommended that there is a dire need to address the climate change issue all over the world without discrimination of race, color, region, or religion. Because it will affect not only agriculture but also the real effect will be on HUMANITY.

Keywords: climate change, mitigation strategies, forests, biodiversity

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Authors: Shakhawath Hossain, Tazkia Tahsin

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Introduction/Background: Intellectual disability is a disability characterized by significant limitations both in intellectual functioning and in adaptive behavior, which covers many everyday social and practical skills. Vocational education is a multi-professional approach that is provided to individuals of working age with health-related impairments, limitations, or restrictions with work functioning and whose primary aim is to optimize work participation. Instrumental Activities of Daily Living activities to support daily life within the home and community. Like as community mobility, financial management, meal preparation, and clean-up, shopping. Material and Method: Electronic searches of Medline, PubMed, Google scholar, OT Seeker literature using the key terms of intellectual disability, vocational rehabilitation, instrumental activities of daily living and Occupational Therapy, as well as a thorough manual search for relevant literature. Results: There were 13 articles, all qualitative and quantitative, which are included in this review. All studies were mixed methods in design. To take the Occupational Therapy services, there is a significant improvement in their children's various areas like as sensory issues, cognitive abilities, perceptual skills, visual, motor planning, and group therapy. After taking the vocational and instrumental activities of daily living training children with intellectual disabilities to participate in their daily activities and work as an employee different company or organizations. Conclusion: The persons with intellectual disability are an integral part of our society who deserves social support and opportunities like other human beings. From the result section of the project papers, it is found that the significant benefits of Occupational Therapy services in the aspects of vocational and instrumental activities of daily living.

Keywords: occupational therapy, daily living activities, intellectual disabilities, instrumental ADL

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Authors: Seyedmohsen Mortazavi

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The purpose of this research is to investigate the personality types of internal auditors on the quality of financial reporting in companies admitted to the Tehran Stock Exchange. Personality type is one of the issues that emphasizes the field of auditors' behavior, and this field has attracted the attention of shareholders and stock companies today, because the auditors' personality can affect the type of financial reporting and its quality. The research is applied in terms of purpose and descriptive and correlational in terms of method, and a researcher-made questionnaire was used to check the research hypotheses. The statistical population of the research is all the auditors, accountants and financial managers of the companies admitted to the Tehran Stock Exchange, and due to their large number and the uncertainty of their exact number, 384 people have been considered as a statistical sample using Morgan's table. The researcher-made questionnaire was approved by experts in the field, and then its validity and reliability were obtained using software. For the validity of the questionnaire, confirmatory factor analysis was first examined, and then using divergent and convergent validity; Fornell-Larker and cross-sectional load test of the validity of the questionnaire were confirmed; Then, the reliability of the questionnaire was examined using Cronbach's alpha and composite reliability, and the results of these two tests showed the appropriate reliability of the questionnaire. After checking the validity and reliability of the research hypotheses, PLS software was used to check the hypotheses. The results of the research showed that the personalities of internal auditors can affect the quality of financial reporting; The personalities investigated in this research include neuroticism, extroversion, flexibility, agreeableness and conscientiousness, all of these personality types can affect the quality of financial reporting.

Keywords: flexibility, quality of financial reporting, agreeableness, conscientiousness

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Authors: Zaide Montes Ortiz, Jorge Alberto Molina, Alejandro Reyes

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Insects are extremely successful organisms. A sophisticated olfactory system is in part responsible for their survival and reproduction. The detection of volatile organic compounds can positively or negatively affect many behaviors in insects. Compounds such as carbon dioxide (CO2), ammonium, indol, and lactic acid are essential for many species of mosquitoes like Anopheles gambiae in order to locate vertebrate hosts. For instance, in A. gambiae, the olfactory receptor AgOR2 is strongly activated by indol, which accounts for almost 30% of human sweat. On the other hand, in some insects of agricultural importance, the detection and identification of pheromone receptors (PRs) in lepidopteran species has become a promising field for integrated pest management. For example, with the disruption of the pheromone receptor, BmOR1, mediated by transcription activator-like effector nucleases (TALENs), the sensitivity to bombykol was completely removed affecting the pheromone-source searching behavior in male moths. Then, the detection and identification of olfactory receptors in the genomes of insects is fundamental to improve our understanding of the ecological interactions, and to provide alternatives in the integrated pests and vectors management. Hence, the objective of this study is to propose a bioinformatic workflow to enhance the detection and identification of potential olfactory receptors in genomes of relevant insects. Applying Hidden Markov models (Hmms) and different computational tools, potential candidates for pheromone receptors in Tuta absoluta were obtained, as well as potential carbon dioxide receptors in Rhodnius prolixus, the main vector of Chagas disease. This study showed the validity of a bioinformatic workflow with a potential to improve the identification of certain olfactory receptors in different orders of insects.

Keywords: bioinformatic workflow, insects, olfactory receptors, protein prediction

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Authors: Martin Kleynhans, Margot Soler, Gavin Quibell

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Malawi is one of the world’s poorest nations and consequently, the design of flood risk management infrastructure comes with a different set of challenges. There is a lack of good quality hydromet data, both in spatial terms and in the quality thereof and the challenge in the design of flood risk management infrastructure is compounded by the fact that maintenance is almost completely non-existent and that solutions have to be simple to be effective. Solutions should not require any further resources to remain functional after completion, and they should be resilient. They also have to be cost effective. The Lower Shire Valley of Malawi suffers from frequent flood events. Various flood risk management interventions have been designed across the valley during the course of the Shire River Basin Management Project – Phase I, and due to the data poor environment, indigenous knowledge was relied upon to a great extent for hydrological and hydraulic model calibration and verification. However, indigenous knowledge comes with the caveat that it is ‘fuzzy’ and that it can be manipulated for political reasons. The experience in the Lower Shire valley suggests that indigenous knowledge is unlikely to invent a problem where none exists, but that flood depths and extents may be exaggerated to secure prioritization of the intervention. Indigenous knowledge relies on the memory of a community and cannot foresee events that exceed past experience, that could occur differently to those that have occurred in the past, or where flood management interventions change the flow regime. This complicates communication of planned interventions to local inhabitants. Indigenous knowledge is, for the most part, intuitive, but flooding can sometimes be counter intuitive, and the rural poor may have a lower trust of technology. Due to a near complete lack of maintenance of infrastructure, infrastructure has to be designed with no moving parts and no requirement for energy inputs. This precludes pumps, valves, flap gates and sophisticated warning systems. Designs of dykes during this project included ‘flood warning spillways’, that double up as pedestrian and animal crossing points, which provide warning of impending dangerous water levels behind dykes to residents before water levels that could cause a possible dyke failure are reached. Locally available materials and erosion protection using vegetation were used wherever possible to keep costs down.

Keywords: design of dykes in low-income countries, flood warning spillways, indigenous knowledge, Malawi

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Authors: K. S. Zaytsev, Y. R. Nartsissov

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Glycine is one of the key inhibitory neurotransmitters in Central nervous system (CNS) meanwhile glycinergic transmission is highly dependable on its appropriate reuptake from synaptic cleft. Glycine transporters (GlyT) of types 1 and 2 are the enzymes providing glycine transport back to neuronal and glial cells along with Na⁺ and Cl⁻ co-transport. The distribution and stoichiometry of GlyT1 and GlyT2 differ in details, and GlyT2 is more interesting for the research as it reuptakes glycine to neuron cells, whereas GlyT1 is located in glial cells. In the process of GlyT2 activity, the translocation of the amino acid is accompanied with binding of both one chloride and three sodium ions consequently (two sodium ions for GlyT1). In the present study, we developed a computer simulator of GlyT2 and GlyT1 activity based on known experimental data for quantitative estimation of membrane glycine transport. The trait of a single protein functioning was described using the probability approach where each enzyme state was considered separately. Created scheme of transporter functioning realized as a consequence of elemental steps allowed to take into account each event of substrate association and dissociation. Computer experiments using up-to-date kinetic parameters allowed receiving the number of translocated glycine molecules, Na⁺ and Cl⁻ ions per time period. Flexibility of developed software makes it possible to evaluate glycine reuptake pattern in time under different internal characteristics of enzyme conformational transitions. We investigated the behavior of the system in a wide range of equilibrium constant (from 0.2 to 100), which is not determined experimentally. The significant influence of equilibrium constant in the range from 0.2 to 10 on the glycine transfer process is shown. The environmental conditions such as ion and glycine concentrations are decisive if the values of the constant are outside the specified range.

Keywords: glycine, inhibitory neurotransmitters, probability approach, single protein functioning

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Authors: Strahinja Kovačević, Sanja Podunavac-Kuzmanović, Lidija Jevrić, Cristina Prandi, Piermichele Kobauri

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The present study is based on molecular modeling of a series of twelve 5-(4-substituent-phenoxy)-3-methylfuran-2(5H)-one derivatives which have potential of strigolactones mimics toward Striga hermonthica. The first step of the analysis included the calculation of molecular descriptors which numerically describe the structures of the analyzed compounds. The descriptors ALOGP (lipophilicity), AClogS (water solubility) and BBB (blood-brain barrier penetration), served as the input variables in multiple linear regression (MLR) modeling of germination activity toward S. hermonthica. Two MLR models were obtained. The first MLR model contains ALOGP and AClogS descriptors, while the second one is based on these two descriptors plus BBB descriptor. Despite the braking Topliss-Costello rule in the second MLR model, it has much better statistical and cross-validation characteristics than the first one. The ALOGP and AClogS descriptors are often very suitable predictors of the biological activity of many compounds. They are very important descriptors of the biological behavior and availability of a compound in any biological system (i.e. the ability to pass through the cell membranes). BBB descriptor defines the ability of a molecule to pass through the blood-brain barrier. Besides the lipophilicity of a compound, this descriptor carries the information of the molecular bulkiness (its value strongly depends on molecular bulkiness). According to the obtained results of MLR modeling, these three descriptors are considered as very good predictors of germination activity of the analyzed compounds toward S. hermonthica seeds. This article is based upon work from COST Action (FA1206), supported by COST (European Cooperation in Science and Technology).

Keywords: chemometrics, germination activity, molecular modeling, QSAR analysis, strigolactones

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