Search results for: molecular modelling

Authors: Priti Bajpai, Mohammed Shibil

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This paper utilizes a comparative case study design to examine a regional onion market. The particular case of onion markets is used to understand perishable product supply chains. The site for the study is Dubai, United Arab Emirates. Results from a six-month field study are outlined. In particular, the findings suggest that firms should examine adding additional destinations to their supply chain. Further, we argue that utilizing Dubai as a supply chain hub is in certain cases counterproductive. Implications for food supply chains and regional trade are discussed.

Keywords: supply chains, food markets, onion trade, field study

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Authors: Y. S. Yusoff, G. Streftaris, H. R Waters

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Death within 30 days is an important factor to be looked into, as there is a significant risk of deaths immediately following or soon after, Myocardial Infarction (MI) or stroke. In this paper, we will model the deaths within 30 days following a Myocardial Infarction (MI) or stroke in the UK. We will see how the probabilities of sudden deaths from MI or stroke have changed over the period 1981-2000. We will model the sudden deaths using a Generalized Linear Model (GLM), fitted using the R statistical package, under a Binomial distribution for the number of sudden deaths. We parameterize our model using the extensive and detailed data from the Framingham Heart Study, adjusted to match UK rates. The results show that there is a reduction for the sudden deaths following a MI over time but no significant improvement for sudden deaths following a stroke.

Keywords: sudden deaths, myocardial infarction, stroke, ischemic heart disease

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Authors: Ali Muhammad

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The purpose of this study is to develop and test a theoretical framework which demonstrates the effect of procedural justice on four work outcomes: effective organizational commitmentو organizational trust, organizational citizenship behaviour, and adherence to rules. The new model attempts to explain how procedural justice effects work outcomes. Data were collected from 267 employees working in nine Kuwaiti business organizations. Structural equation modelling was used to analysis the data. A discussion of issues related to procedural justice is presented, as well as recommendations for future research.

Keywords: procedural justice, affective organizational commitment, organizational citizenship behaviour, organizational trust, adherence to rules

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Authors: Calister Wingang Makebe, Wilson Ambindei Agwanande, Emmanuel Jong Nso, P. Nisha

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Traditional liquid-state fermentation processes of Annona muricata L. juice can result in fluctuating product quality and quantity due to difficulties in control and scale up. This work describes a laboratory-scale batch fermentation process to produce a probiotic Annona muricata L. enzymatically extracted juice, which was modeled using the Doehlert design with independent extraction factors being incubation time, temperature, and enzyme concentration. It aimed at a better understanding of the traditional process as an initial step for future optimization. Annona muricata L. juice was fermented with L. acidophilus (NCDC 291) (LA), L. casei (NCDC 17) (LC), and a blend of LA and LC (LCA) for 72 h at 37 °C. Experimental data were fitted into mathematical models (Monod, Logistic and Luedeking and Piret models) using MATLAB software, to describe biomass growth, sugar utilization, and organic acid production. The optimal fermentation time was obtained based on cell viability, which was 24 h for LC and 36 h for LA and LCA. The model was particularly effective in estimating biomass growth, reducing sugar consumption, and lactic acid production. The values of the determination coefficient, R2, were 0.9946, 0.9913 and 0.9946, while the residual sum of square error, SSE, was 0.2876, 0.1738 and 0.1589 for LC, LA and LCA, respectively. The growth kinetic parameters included the maximum specific growth rate, µm, which was 0.2876 h-1, 0.1738 h-1 and 0.1589 h-1 as well as the substrate saturation, Ks, with 9.0680 g/L, 9.9337 g/L and 9.0709 g/L respectively for LC, LA and LCA. For the stoichiometric parameters, the yield of biomass based on utilized substrate (YXS) was 50.7932, 3.3940 and 61.0202, and the yield of product based on utilized substrate (YPS) was 2.4524, 0.2307 and 0.7415 for LC, LA, and LCA, respectively. In addition, the maintenance energy parameter (ms) was 0.0128, 0.0001 and 0.0004 with respect to LC, LA and LCA. With the kinetic model proposed by Luedeking and Piret for lactic acid production rate, the growth associated, and non-growth associated coefficients were determined as 1.0028 and 0.0109, respectively. The model was demonstrated for batch growth of LA, LC, and LCA in Annona muricata L. juice. The present investigation validates the potential of Annona muricata L. based medium for heightened economical production of a probiotic medium.

Keywords: L. acidophilus, L. casei, fermentation, modelling, kinetics

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Authors: Fatema Akram, Mohammad G. Rasul, M. Masud K. Khan, M. Sharif I. I. Amir

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Australia is a country of some 7,700 million square kilometres with a population of about 22.6 million. At present water security is a major challenge for Australia. In some areas the use of water resources is approaching and in some parts it is exceeding the limits of sustainability. A focal point of proposed national water conservation programs is the recycling of both urban storm-water and treated wastewater. But till now it is not widely practiced in Australia, and particularly storm-water is neglected. In Australia, only 4% of storm-water and rainwater is recycled, whereas less than 1% of reclaimed wastewater is reused within urban areas. Therefore, accurately monitoring, assessing and predicting the availability, quality and use of this precious resource are required for better management. As storm-water is usually of better quality than untreated sewage or industrial discharge, it has better public acceptance for recycling and reuse, particularly for non-potable use such as irrigation, watering lawns, gardens, etc. Existing storm-water recycling practice is far behind of research and no robust technologies developed for this purpose. Therefore, there is a clear need for using modern technologies for assessing feasibility of storm-water harvesting and reuse. Numerical modelling has, in recent times, become a popular tool for doing this job. It includes complex hydrological and hydraulic processes of the study area. The hydrologic model computes storm-water quantity to design the system components, and the hydraulic model helps to route the flow through storm-water infrastructures. Nowadays water quality module is incorporated with these models. Integration of Geographic Information System (GIS) with these models provides extra advantage of managing spatial information. However for the overall management of a storm-water harvesting project, Decision Support System (DSS) plays an important role incorporating database with model and GIS for the proper management of temporal information. Additionally DSS includes evaluation tools and Graphical user interface. This research aims to critically review and discuss all the aspects of storm-water harvesting and reuse such as available guidelines of storm-water harvesting and reuse, public acceptance of water reuse, the scopes and recommendation for future studies. In addition to these, this paper identifies, understand and address the importance of modern technologies capable of proper management of storm-water harvesting and reuse.

Keywords: storm-water management, storm-water harvesting and reuse, numerical modelling, geographic information system, decision support system, database

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Authors: Shrawan Baghel, Helen Cathcart, Biall J. O'Reilly

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Amorphous drug formulations have great potential to enhance solubility and thus bioavailability of BCS class II drugs. However, the higher free energy and molecular mobility of the amorphous form lowers the activation energy barrier for crystallization and thermodynamically drives it towards the crystalline state which makes them unstable. Accurate determination of the crystallization tendency/kinetics is the key to the successful design and development of such systems. In this study, dipyridamole (DPM) and cinnarizine (CNZ) has been selected as model compounds. Thermodynamic fragility (m_T) is measured from the heat capacity change at the glass transition temperature (Tg) whereas dynamic fragility (m_D) is evaluated using methods based on extrapolation of configurational entropy to zero 〖(m〗_(D_CE )), and heating rate dependence of Tg 〖(m〗_(D_Tg)). The mean relaxation time of amorphous drugs was calculated from Vogel-Tammann-Fulcher (VTF) equation. Furthermore, the correlation between fragility and glass forming ability (GFA) of model drugs has been established and the relevance of these parameters to crystallization of amorphous drugs is also assessed. Moreover, the crystallization kinetics of model drugs under isothermal conditions has been studied using Johnson-Mehl-Avrami (JMA) approach to determine the Avrami constant ‘n’ which provides an insight into the mechanism of crystallization. To further probe into the crystallization mechanism, the non-isothermal crystallization kinetics of model systems was also analysed by statistically fitting the crystallization data to 15 different kinetic models and the relevance of model-free kinetic approach has been established. In addition, the crystallization mechanism for DPM and CNZ at each extent of transformation has been predicted. The calculated fragility, glass forming ability (GFA) and crystallization kinetics is found to be in good correlation with the stability prediction of amorphous solid dispersions. Thus, this research work involves a multidisciplinary approach to establish fragility, GFA and crystallization kinetics as stability predictors for amorphous drug formulations.

Keywords: amorphous, fragility, glass forming ability, molecular mobility, mean relaxation time, crystallization kinetics, stability

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Authors: S. Pradhan, V. Kumaran

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Centrifugal gas separation processes effect separation by utilizing the difference in the mole fraction in a high speed rotating cylinder caused by the difference in molecular mass, and consequently the centrifugal force density. These have been widely used in isotope separation because chemical separation methods cannot be used to separate isotopes of the same chemical species. More recently, centrifugal separation has also been explored for the separation of gases such as carbon dioxide and methane. The efficiency of separation is critically dependent on the secondary flow generated due to temperature gradients at the cylinder wall or due to inserts, and it is important to formulate accurate models for this secondary flow. The widely used Onsager model for secondary flow is restricted to very long cylinders where the length is large compared to the diameter, the limit of high stratification parameter, where the gas is restricted to a thin layer near the wall of the cylinder, and it assumes that there is no mass difference in the two species while calculating the secondary flow. There are two objectives of the present analysis of the rarefied gas flow in a rotating cylinder. The first is to remove the restriction of high stratification parameter, and to generalize the solutions to low rotation speeds where the stratification parameter may be O (1), and to apply for dissimilar gases considering the difference in molecular mass of the two species. Secondly, we would like to compare the predictions with molecular simulations based on the direct simulation Monte Carlo (DSMC) method for rarefied gas flows, in order to quantify the errors resulting from the approximations at different aspect ratios, Reynolds number and stratification parameter. In this study, we have obtained analytical and numerical solutions for the secondary flows generated at the cylinder curved surface and at the end-caps due to linear wall temperature gradient and external gas inflow/outflow at the axis of the cylinder. The effect of sources of mass, momentum and energy within the flow domain are also analyzed. The results of the analytical solutions are compared with the results of DSMC simulations for three types of forcing, a wall temperature gradient, inflow/outflow of gas along the axis, and mass/momentum input due to inserts within the flow. The comparison reveals that the boundary conditions in the simulations and analysis have to be matched with care. The commonly used diffuse reflection boundary conditions at solid walls in DSMC simulations result in a non-zero slip velocity as well as a temperature slip (gas temperature at the wall is different from wall temperature). These have to be incorporated in the analysis in order to make quantitative predictions. In the case of mass/momentum/energy sources within the flow, it is necessary to ensure that the homogeneous boundary conditions are accurately satisfied in the simulations. When these precautions are taken, there is excellent agreement between analysis and simulations, to within 10 %, even when the stratification parameter is as low as 0.707, the Reynolds number is as low as 100 and the aspect ratio (length/diameter) of the cylinder is as low as 2, and the secondary flow velocity is as high as 0.2 times the maximum base flow velocity.

Keywords: rotating flows, generalized onsager and carrier-Maslen model, DSMC simulations, rarefied gas flow

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Authors: Pınar Yardımcı

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This paper tries to answer to the questions whether or not trade openness cause economic growth and trade policy changes is good for Turkey as a developing country in global economy before and after 1980. We employ Johansen cointegration and Granger causality tests with error correction modelling based on vector autoregressive. Using WDI data from the pre-1980 and the post-1980, we find that trade openness and economic growth are cointegrated in the second term only. Also the results suggest a lack of long-run causality between our two variables. These findings may imply that trade policy of Turkey should concentrate more on extra complementary economic reforms.

Keywords: globalization, trade policy, economic growth, openness, cointegration, Turkey

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Authors: Deepshikha Verma, V. N. Rajasekharan Pillai

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The present study reports the synthesis of cyclic PNC-28 peptides with solid-phase peptide synthesis method. In the first step, we synthesize the linear PNC-28 Peptide and in the second step, we cyclize (N-to-C or head-to-tail cyclization) the linear PNC-28 peptide. The molecular formula of cyclic PNC-28 peptide is C64H88N12O16 and its m/z mass is ≈1233.64. Elemental analysis of cyclic PNC-28 is C, 59.99; H, 6.92; N, 13.12; O, 19.98. The characterization of LC-MS, CD, FT-IR, and 1HNMR has been done to confirm the successful synthesis and cyclization of linear PNC-28 peptides.

Keywords: CD, FTIR, 1HNMR, cyclic peptide

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Authors: Ranadhir Roy

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Inverse problems arise in medical (molecular) imaging. These problems are characterized by large in three dimensions, and by the diffusion equation which models the physical phenomena within the media. The inverse problems are posed as a nonlinear optimization where the unknown parameters are found by minimizing the difference between the predicted data and the measured data. To obtain a unique and stable solution to an ill-posed inverse problem, a priori information must be used. Mathematical conditions to obtain stable solutions are established in Tikhonov’s regularization method, where the a priori information is introduced via a stabilizing functional, which may be designed to incorporate some relevant information of an inverse problem. Effective determination of the Tikhonov regularization parameter requires knowledge of the true solution, or in the case of optical imaging, the true image. Yet, in, clinically-based imaging, true image is not known. To alleviate these difficulties we have applied the penalty/modified barrier function (PMBF) method instead of Tikhonov regularization technique to make the inverse problems well-posed. Unlike the Tikhonov regularization method, the constrained optimization technique, which is based on simple bounds of the optical parameter properties of the tissue, can easily be implemented in the PMBF method. Imposing the constraints on the optical properties of the tissue explicitly restricts solution sets and can restore uniqueness. Like the Tikhonov regularization method, the PMBF method limits the size of the condition number of the Hessian matrix of the given objective function. The accuracy and the rapid convergence of the PMBF method require a good initial guess of the Lagrange multipliers. To obtain the initial guess of the multipliers, we use a least square unconstrained minimization problem. Three-dimensional images of fluorescence absorption coefficients and lifetimes were reconstructed from contact and noncontact experimentally measured data.

Keywords: constrained minimization, ill-conditioned inverse problems, Tikhonov regularization method, penalty modified barrier function method

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Authors: Moustapha H. Ibrahim, Dahir Abdourahman

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This document presents a short-circuit fault detection process in a photovoltaic (PV) system. The proposed method is developed in MATLAB/Simulink. It determines whatever the size of the installation number of the short circuit module. The proposed algorithm indicates the presence or absence of an abnormality on the power of the PV system through measures of hourly global irradiation, power output, and ambient temperature. In case a fault is detected, it displays the number of modules in a short circuit. This fault detection method has been successfully tested on two different PV installations.

Keywords: PV system, short-circuit, fault detection, modelling, MATLAB-Simulink

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Authors: Ali K. M. Al-Nasrawi, Uday A. Al-Hamdany, Sarah M. Hamylton, Brian G. Jones, Yasir M. Alyazichi

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Surface elevation dynamics have always responded to disturbance regimes. Creating Digital Elevation Models (DEMs) to detect surface dynamics has led to the development of several methods, devices and data clouds. DEMs can provide accurate and quick results with cost efficiency, in comparison to the inherited geomatics survey techniques. Nowadays, remote sensing datasets have become a primary source to create DEMs, including LiDAR point clouds with GIS analytic tools. However, these data need to be tested for error detection and correction. This paper evaluates various DEMs from different data sources over time for Apple Orchard Island, a coastal site in southeastern Australia, in order to detect surface dynamics. Subsequently, 30 chosen locations were examined in the field to test the error of the DEMs surface detection using high resolution global positioning systems (GPSs). Results show significant surface elevation changes on Apple Orchard Island. Accretion occurred on most of the island while surface elevation loss due to erosion is limited to the northern and southern parts. Concurrently, the projected differential correction and validation method aimed to identify errors in the dataset. The resultant DEMs demonstrated a small error ratio (≤ 3%) from the gathered datasets when compared with the fieldwork survey using RTK-GPS. As modern modelling approaches need to become more effective and accurate, applying several tools to create different DEMs on a multi-temporal scale would allow easy predictions in time-cost-frames with more comprehensive coverage and greater accuracy. With a DEM technique for the eco-geomorphic context, such insights about the ecosystem dynamic detection, at such a coastal intertidal system, would be valuable to assess the accuracy of the predicted eco-geomorphic risk for the conservation management sustainability. Demonstrating this framework to evaluate the historical and current anthropogenic and environmental stressors on coastal surface elevation dynamism could be profitably applied worldwide.

Keywords: DEMs, eco-geomorphic-dynamic processes, geospatial Information Science, remote sensing, surface elevation changes,

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Authors: Hammad Majeed, Hanna Knuutila, Magne Hilestad, Hallvard Svendsen

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Formation of aerosols can cause serious complications in industrial exhaust gas CO2 capture processes. SO3 present in the flue gas can cause aerosol formation in an absorption based capture process. Small mist droplets and fog formed can normally not be removed in conventional demisting equipment because their submicron size allows the particles or droplets to follow the gas flow. As a consequence of this aerosol based emissions in the order of grams per Nm3 have been identified from PCCC plants. In absorption processes aerosols are generated by spontaneous condensation or desublimation processes in supersaturated gas phases. Undesired aerosol development may lead to amine emissions many times larger than what would be encountered in a mist free gas phase in PCCC development. It is thus of crucial importance to understand the formation and build-up of these aerosols in order to mitigate the problem.Rigorous modelling of aerosol dynamics leads to a system of partial differential equations. In order to understand mechanics of a particle entering an absorber an implementation of the model is created in Matlab. The model predicts the droplet size, the droplet internal variable profiles and the mass transfer fluxes as function of position in the absorber. The Matlab model is based on a subclass method of weighted residuals for boundary value problems named, orthogonal collocation method. The model comprises a set of mass transfer equations for transferring components and the essential diffusion reaction equations to describe the droplet internal profiles for all relevant constituents. Also included is heat transfer across the interface and inside the droplet. This paper presents results describing the basic simulation tool for the characterization of aerosols formed in CO2 absorption columns and gives examples as to how various entering droplets grow or shrink through an absorber and how their composition changes with respect to time. Below are given some preliminary simulation results for an aerosol droplet composition and temperature profiles. Results: As an example a droplet of initial size of 3 microns, initially containing a 5M MEA, solution is exposed to an atmosphere free of MEA. Composition of the gas phase and temperature is changing with respect to time throughout the absorber.

Keywords: amine solvents, emissions, global climate change, simulation and modelling, aerosol generation

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Authors: Retno A. Vinarti, Lucy M. Hederman

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This research describes a knowledge model for a system which give personalized alert to users about infectious disease risks in the context of weather, location and time. The knowledge model is based on established epidemiological concepts augmented by information gleaned from infection-related data repositories. The existing disease risk prediction research has more focuses on utilizing raw historical data and yield seasonal patterns of infectious disease risk emergence. This research incorporates both data and epidemiological concepts gathered from Atlas of Human Infectious Disease (AHID) and Centre of Disease Control (CDC) as basic reasoning of infectious disease risk prediction. Using CommonKADS methodology, the disease risk prediction task is an assignment synthetic task, starting from knowledge identification through specification, refinement to implementation. First, knowledge is gathered from AHID primarily from the epidemiology and risk group chapters for each infectious disease. The result of this stage is five major elements (Person, Infectious Disease, Weather, Location and Time) and their properties. At the knowledge specification stage, the initial tree model of each element and detailed relationships are produced. This research also includes a validation step as part of knowledge refinement: on the basis that the best model is formed using the most common features, Frequency-based Selection (FBS) is applied. The portion of the Infectious Disease risk model relating to Person comes out strongest, with Location next, and Weather weaker. For Person attribute, Age is the strongest, Activity and Habits are moderate, and Blood type is weakest. At the Location attribute, General category (e.g. continents, region, country, and island) results much stronger than Specific category (i.e. terrain feature). For Weather attribute, Less Precise category (i.e. season) comes out stronger than Precise category (i.e. exact temperature or humidity interval). However, given that some infectious diseases are significantly more serious than others, a frequency based metric may not be appropriate. Future work will incorporate epidemiological measurements of disease seriousness (e.g. odds ratio, hazard ratio and fatality rate) into the validation metrics. This research is limited to modelling existing knowledge about epidemiology and chain of infection concepts. Further step, verification in knowledge refinement stage, might cause some minor changes on the shape of tree.

Keywords: epidemiology, knowledge modelling, infectious disease, prediction, risk

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Authors: Adeyi Akindele Oluwatosin, Mustapha Kaosarat Keji, Ajisebiola Babafemi Siji, Adeyi Olubisi Esther, Damilohun Samuel Metibemu, Raphael Emuebie Okonji

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Envenoming by Echis ocellatus is potentially life-threatening due to severe hemorrhage, renal failure, and capillary leakage. These effects are attributed to snake venom metalloproteinases (SVMPs). Due to drawbacks in the use of antivenom, natural inhibitors from plants are of interest in studies of new antivenom treatment. Antagonizing effects of bioactive compounds of Moringa oleifera, a known antisnake plant, are yet to be tested against SVMPs of E. ocellatus (SVMP-EO). Ethanol crude extract of M. oleifera was partitioned using n-hexane and ethyl acetate. Each partition was fractionated using column chromatography and tested against SVMP-EO purified through ion-exchange chromatography with EchiTab-PLUS polyvalent anti-venom as control. Phytoconstituents of ethyl acetate fraction were screened against the catalytic site of crystal of BaP1-SVMP, while drug-likeness and ADMET toxicity of compound were equally determined. The molecular weight of isolated SVMP-EO was 43.28 kDa, with a specific activity of 245 U/ml, a percentage yield of 62.83 %, and a purification fold of 0.920. The Vmax and Km values are 2 mg/ml and 38.095 μmol/ml/min, respectively, while the optimal pH and temperature are 6.0 and 40°C, respectively. Polyvalent anti-venom, crude extract, and ethyl acetate fraction of M. oleifera exhibited a complete inhibitory effect against SVMP-EO activity. The inhibitions of the P-1 and P-II metalloprotease’s enzymes by the ethyl acetate fraction are largely due to methanol, 6, 8, 9-trimethyl-4-(2-phenylethyl)-3-oxabicyclo[3.3.1]non-6-en-1-yl)- and paroxypropione, respectively. Both compounds are potential drug candidates with little or no concern of toxicity, as revealed from the in-silico predictions. The inhibitory effects suggest that this compound might be a therapeutic candidate for further exploration for treatment of Ocellatus’ envenoming.

Keywords: Echis ocellatus, Moringa oleifera, anti-venom, metalloproteases, snakebite, molecular docking

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Authors: Lukas Reznak, Maria Reznakova

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Recession of an economy has a profound negative effect on all involved stakeholders. It follows that timely prediction of recessions has been of utmost interest both in the theoretical research and in practical macroeconomic modelling. Current mainstream of recession prediction is based on standard OLS models of continuous GDP using macroeconomic data. This approach is not suitable for two reasons: the standard continuous models are proving to be obsolete and the macroeconomic data are unreliable, often revised many years retroactively. The aim of the paper is to explore a different branch of recession forecasting research theory and verify the findings on real data of the Czech Republic and Germany. In the paper, the authors present a family of discrete choice probit models with parameters estimated by the method of maximum likelihood. In the basic form, the probits model a univariate series of recessions and expansions in the economic cycle for a given country. The majority of the paper deals with more complex model structures, namely dynamic and bivariate extensions. The dynamic structure models the autoregressive nature of recessions, taking into consideration previous economic activity to predict the development in subsequent periods. Bivariate extensions utilize information from a foreign economy by incorporating correlation of error terms and thus modelling the dependencies of the two countries. Bivariate models predict a bivariate time series of economic states in both economies and thus enhance the predictive performance. A vital enabler of timely and successful recession forecasting are reliable and readily available data. Leading indicators, namely the yield curve and the stock market indices, represent an ideal data base, as the pieces of information is available in advance and do not undergo any retroactive revisions. As importantly, the combination of yield curve and stock market indices reflect a range of macroeconomic and financial market investors’ trends which influence the economic cycle. These theoretical approaches are applied on real data of Czech Republic and Germany. Two models for each country were identified – each for in-sample and out-of-sample predictive purposes. All four followed a bivariate structure, while three contained a dynamic component.

Keywords: bivariate probit, leading indicators, recession forecasting, Czech Republic, Germany

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Authors: Mona Alharbi

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Melioidosis has emerged as a lethal disease. Unfortunately, the molecular mechanisms of virulence and pathogenicity of Burkholderia pseudomallei remain unknown. However, proteomics research has selected putative targets in B. pseudomallei that might play roles in the B. pseudomallei virulence. BPSL 2418 putative protein has been predicted as a free methionine sulfoxide reductase and interestingly there is a link between the level of the methionine sulfoxide in pathogen tissues and its virulence. Therefore in this work, we describe the cloning expression, purification, and crystallization of BPSL 2418 and the solution of its 3D structure using X-ray crystallography. Also, we aimed to identify the substrate binding and reduced forms of the enzyme to understand the role of BPSL 2418. The gene encoding BPSL2418 from B. pseudomallei was amplified by PCR and reclone in pETBlue-1 vector and transformed into E. coli Tuner DE3 pLacI. BPSL2418 was overexpressed using E. coli Tuner DE3 pLacI and induced by 300μM IPTG for 4h at 37°C. Then BPS2418 purified to better than 95% purity. The pure BPSL2418 was crystallized with PEG 4000 and PEG 6000 as precipitants in several conditions. Diffraction data were collected to 1.2Å resolution. The crystals belonged to space group P2 21 21 with unit-cell parameters a = 42.24Å, b = 53.48Å, c = 60.54Å, α=γ=β= 90Å. The BPSL2418 binding MES was solved by molecular replacement with the known structure 3ksf using PHASER program. The structure is composed of six antiparallel β-strands and four α-helices and two loops. BPSL2418 shows high homology with the GAF domain fRMsrs enzymes which suggest that BPSL2418 might act as methionine sulfoxide reductase. The amino acids alignment between the fRmsrs including BPSL 2418 shows that the three cysteines that thought to catalyze the reduction are fully conserved. BPSL 2418 contains the three conserved cysteines (Cys⁷⁵, Cys⁸⁵ and Cys¹⁰⁹). The active site contains the six antiparallel β-strands and two loops where the disulfide bond formed between Cys⁷⁵ and Cys¹⁰⁹. X-ray structure of free methionine sulfoxide binding and native forms of BPSL2418 were solved to increase the understanding of the BPSL2418 catalytic mechanism.

Keywords: X-Ray Crystallography, BPSL2418, Burkholderia pseudomallei, Melioidosis

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Authors: Valeria Bondarenko

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We proposed algorithms for: estimation of parameters fBm (volatility and Hurst exponent) and for the approximation of random time series by functional of fBm. We proved the consistency of the estimators, which constitute the above algorithms, and proved the optimal forecast of approximated time series. The adequacy of estimation algorithms, approximation, and forecasting is proved by numerical experiment. During the process of creating software, the system has been created, which is displayed by the hierarchical structure. The comparative analysis of proposed algorithms with the other methods gives evidence of the advantage of approximation method. The results can be used to develop methods for the analysis and modeling of time series describing the economic, physical, biological and other processes.

Keywords: mathematical model, random process, Wiener process, fractional Brownian motion

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Authors: U. Chattaraj, K. Dhusiya, M. Raviteja

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Perception reaction time of drivers is an outcome of human thought process, which is vague and approximate in nature and also varies from driver to driver. So, in this study a fuzzy logic based model for prediction of the same has been presented, which seems suitable. The control factors, like, age, experience, intensity of driving of the driver, speed of the vehicle and distance of stimulus have been considered as premise variables in the model, in which the perception reaction time is the consequence variable. Results show that the model is able to explain the impacts of the control factors on perception reaction time properly.

Keywords: driver, fuzzy logic, perception reaction time, premise variable

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Authors: A. Brahma

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Analysis of deferred deformations of concrete under sustained load shows that the creep has a leading role on deferred deformations of concrete structures. Knowledge of the creep characteristics of concrete is a Necessary starting point in the design of structures for crack control. Such knowledge will enable the designer to estimate the probable deformation in pre-stressed concrete or reinforced and the appropriate steps can be taken in design to accommodate this movement. In this study, we propose a prediction model that involves the acting principal parameters on the deferred behaviour of concrete structures. For the estimation of the model parameters Levenberg-Marquardt method has proven very satisfactory. A confrontation between the experimental results and the predictions of models designed shows that it is well suited to describe the evolution of the creep of concrete structures.

Keywords: concrete structure, creep, modelling, prediction

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Authors: Ali Ilter Akdag, Pratima Ray

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Background:This acute gastroenteritis viruses such as rotavirus, astrovirus, and adenovirus are mainly responsible for diarrhea in children below < 5 years old. Molecular detection of these viruses is crucially important to the understand development of the effective cure. This study aimed to determine the prevalence of common these viruses in children < 5 years old presented with diarrhea from Lala Lajpat Rai Memorial Medical College (LLRM) centre (Meerut) North India, India Methods: Total 312 fecal samples were collected from diarrheal children duration 3 years: in year 2014 (n = 118), 2015 (n = 128) and 2016 (n = 66) ,< 5 years of age who presented with acute diarrhea at the Lala Lajpat Rai Memorial Medical College (LLRM) centre(Meerut) North India, India. All samples were the first detection by EIA/RT-PCR for rotaviruses, adenovirus and astrovirus. Results: In 312 samples from children with acute diarrhea in sample viral agent was found, rotavirus A was the most frequent virus identified (57 cases; 18.2%), followed by Astrovirus in 28 cases (8.9%), adenovirus in 21 cases (6.7%). Mixed infections were found in 14 cases, all of which presented with acute diarrhea (14/312; 4.48%). Conclusions: These viruses are a major cause of diarrhea in children <5 years old in North India. Rotavirus A is the most common etiological agent, follow by astrovirus. This surveillance is important to vaccine development of the entire population. There is variation detection of virus year wise due to differences in the season of sampling, method of sampling, hygiene condition, socioeconomic level of the entire people, enrolment criteria, and virus detection methods. It was found Astrovirus higher then Rotavirus in 2015, but overall three years study Rotavirus A is mainly responsible for causing severe diarrhea in children <5 years old in North India. It emphasizes the required for cost-effective diagnostic assays for Rotaviruses which would help to determine the disease burden.

Keywords: adenovirus, Astrovirus, hospitalized children, Rotavirus

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Authors: M. Sharif Imam Ibne Amir, Mohammad Masud Kamal Khan, Mohammad Golam Rasul, Raj H. Sharma, Fatema Akram

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Future flood can be predicted using the probable maximum flood (PMF). PMF is calculated using the historical discharge or rainfall data considering the other climatic parameter stationary. However, climate is changing globally and the key climatic variables are temperature, evaporation, rainfall and sea level rise (SLR). To develop scenarios to a basin or catchment scale these important climatic variables should be considered. Nowadays scenario based on climatic variables is more suitable than PMF. Six scenarios were developed for a large Fitzroy basin and presented in this paper.

Keywords: climate change, rainfall, potential evaporation, scenario, sea level rise (SLR), sub-catchment

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Authors: Ivana Scidà, Francesco Alotto, Anna Osello

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Due to the importance given today to innovation, the education sector is evolving thanks digital technologies. Virtual Reality (VR) can be a potential teaching tool offering many advantages in the field of training and education, as it allows to acquire theoretical knowledge and practical skills using an immersive experience in less time than the traditional educational process. These assumptions allow to lay the foundations for a new educational environment, involving and stimulating for students. Starting from the objective of strengthening the innovative teaching offer and the learning processes, the case study of the research concerns the digitalization of MastrLAB, High Quality Laboratory (HQL) belonging to the Department of Structural, Building and Geotechnical Engineering (DISEG) of the Polytechnic of Turin, a center specialized in experimental mechanical tests on traditional and innovative building materials and on the structures made with them. The MastrLAB-VR has been developed, a revolutionary innovative training tool designed with the aim of educating the class in total safety on the techniques of use of machinery, thus reducing the dangers arising from the performance of potentially dangerous activities. The virtual laboratory, dedicated to the students of the Building and Civil Engineering Courses of the Polytechnic of Turin, has been projected to simulate in an absolutely realistic way the experimental approach to the structural tests foreseen in their courses of study: from the tensile tests to the relaxation tests, from the steel qualification tests to the resilience tests on elements at environmental conditions or at characterizing temperatures. The research work proposes a methodology for the virtualization of technical laboratories through the application of Building Information Modelling (BIM), starting from the creation of a digital model. The process includes the creation of an independent application, which with Oculus Rift technology will allow the user to explore the environment and interact with objects through the use of joypads. The application has been tested in prototype way on volunteers, obtaining results related to the acquisition of the educational notions exposed in the experience through a virtual quiz with multiple answers, achieving an overall evaluation report. The results have shown that MastrLAB-VR is suitable for both beginners and experts and will be adopted experimentally for other laboratories of the University departments.

Keywords: building information modelling, digital learning, education, virtual laboratory, virtual reality

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Authors: R. Hasterok, A. Betekhtin, N. Borowska, A. Braszewska-Zalewska, E. Breda, K. Chwialkowska, R. Gorkiewicz, D. Idziak, J. Kwasniewska, M. Kwasniewski, D. Siwinska, A. Wiszynska, E. Wolny

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In contrast to animals, the organisation of plant genomes at the cytomolecular level is still relatively poorly studied and understood. However, the Brachypodium genus in general and B. distachyon in particular represent exceptionally good model systems for such study. This is due not only to their highly desirable ‘model’ biological features, such as small nuclear genome, low chromosome number and complex phylogenetic relations, but also to the rapidly and continuously growing repertoire of experimental tools, such as large collections of accessions, WGS information, large insert (BAC) libraries of genomic DNA, etc. Advanced cytomolecular techniques, such as fluorescence in situ hybridisation (FISH) with evermore sophisticated probes, empowered by cutting-edge microscope and digital image acquisition and processing systems, offer unprecedented insight into chromatin organisation at various phases of the cell cycle. A good example is chromosome painting which uses pools of chromosome-specific BAC clones, and enables the tracking of individual chromosomes not only during cell division but also during interphase. This presentation outlines the present status of molecular cytogenetic analyses of plant genome structure, dynamics and evolution using B. distachyon and some of its relatives. The current projects focus on important scientific questions, such as: What mechanisms shape the karyotypes? Is the distribution of individual chromosomes within an interphase nucleus determined? Are there hot spots of structural rearrangement in Brachypodium chromosomes? Which epigenetic processes play a crucial role in B. distachyon embryo development and selective silencing of rRNA genes in Brachypodium allopolyploids? The authors acknowledge financial support from the Polish National Science Centre (grants no. 2012/04/A/NZ3/00572 and 2011/01/B/NZ3/00177)

Keywords: Brachypodium, B. distachyon, chromosome, FISH, molecular cytogenetics, nucleus, plant genome organisation

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Authors: Rita Alfattal, Maryam Alfarhan, Adeeb M. Algaith, Buthaina Albash, Reem M. Elshafie, Asma Alshammari, Ahmad Alahmad, Fatima Dashti, Rasha Alsafi, Hind Alsharhan

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Defects of respiratory chain complex III (CIII) result in characteristic but rare mitochondrial disorders associated with distinct neuroradiological findings. The underlying molecular defects affecting mitochondrial CIII assembly factors are few and yet to be identified. LYRM7 assembly factor is required for proper CIII assembly where it acts as a chaperone for the Rieske iron‐sulfur (UQCRFS1) protein in the mitochondrial matrix and stabilizing it. We present here the seventeenth individual with LYRM7-associated mitochondrial leukoencephalopathy harboring a previously reported rare pathogenic homozygous LYRM 7 variant, c.2T>C, (p.Met1?). Like previously reported individuals, our 4-year-old male proband presented with recurrent metabolic and lactic acidosis, encephalopathy, and myopathy. Further, he has additional, previously unreported features, including an acute stroke like episode with bilateral central blindness and optic neuropathy, recurrent hyperglycemia and hypertension associated with metabolic crisis. However, he has no signs of psychomotor regression. He has been stable clinically with residual left-sided reduced visual acuity and amblyopia, and no more metabolic crises for 2-year-period while on the mitochondrial cocktail. Although the reported brain MRI findings in other affected individuals are homogenous, it is slightly different in our index, revealing evidence of bilateral almost symmetric multifocal periventricular T2 hyperintensities with hyperintensities of the optic nerves, optic chiasm, and corona radiata but with no cavitation or cystic changes. This report describes new clinical and radiological findings of LYRM7-associated disease. The report also summarizes the clinical and molecular data of previously reported individuals describing the full phenotypic spectrum.

Keywords: LYRM7 gene defect, mitochondrial disease, , lactic acidosis, , genetic disorder

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Authors: I. Georgousopoulou, S. Vouyiouka, C. Papaspyrides

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The hydrolytic degradation of poly(butylene succinate) (PBS) was investigated when exposed to different humidity-temperature environments. To this direction different PBS grades were submitted to hydrolysis runs. Results indicated that the increment of hydrolysis temperature and relative humidity induced significant decrease in the molecular weight and thermal properties of the bioplastic. Τhe derived data can be considered to construct degradation kinetics based on carboxyl content variation versus time.

Keywords: hydrolytic degradation, physical ageing, poly(butylene succinate), polyester

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Authors: Asma Zaib, Saeed Khan, Ayaz Ahmed Noonari, Sehrish Bint-e-Mohsin

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Breast cancer is the most common cancer among females worldwide and is estimated that more than 450,000 deaths are reported each year. It accounts for about 14% of all female cancer deaths. Angiogenesis plays an essential role in Breast cancer development, invasion, and metastasis. Breast cancer predominantly begins in luminal epithelial cells lining the normal breast ducts. Breast carcinoma likely requires coordinated efforts of both increased proliferation and increased motility to progress to metastatic stages.Resveratrol: a natural stilbenoid, has anti-inflammatory and anticancer effects that inhibits proliferation of variety of human cancer cell lines, including breast, prostate, stomach, colon, pancreatic, and thyroid cancers.The objective of this study is:To investigate anti-neoangiogenesis effects of Resveratrol in breast cancer and to analyze inhibitory effects of resveratrol on aromatase, Erα, HER2/neu, and VEGFR.Docking is the computational determination of binding affinity between molecule (protein structure and ligand).We performed molecular docking using Swiss-Dock and to determine docking effects of (1) Resveratrol with Aromatase, (2) Resveratrol with ERα (3) Resveratrol with HER2/neu and (4) Resveratrol with VEGFR2.Docking results of resveratrol determined inhibitory effects on aromatase with binding energy of -7.28 kcal/mol which shows anticancerous effects on estrogen dependent breast tumors. Resveratrol also show inhibitory effects on ERα and HER2/new with binging energy -8.02, and -6.74 respectively; which revealed anti-cytoproliferative effects upon breast cancer. On the other hand resveratrol v/s VEGFR showed potential inhibitory effects on neo-angiogenesis with binding energy -7.68 kcal/mol, angiogenesis is the important phenomenon that promote tumor development and metastasis. Resveratrol is an anti-breast cancer agent conformed by in silico studies, it has been identified that resveratrol can inhibit breast cancer cells proliferation by acting as competitive inhibitor of aromatase, ERα and HER2 neo, while neo-angiogemesis is restricted by binding to VEGFR which authenticates the anti-carcinogenic effects of resveratrol against breast cancer.

Keywords: angiogenesis, anti-cytoproliferative, molecular docking, resveratrol

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Authors: Sania K. Rao, Feza T. Azmi

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The purpose of the present study is to explore the relationship between time management behaviour and job satisfaction of academicians of higher education institutes in India. The analyses of this study were carried out with AMOS (version 20.0); and Confirmatory Factor Analysis (CFA) and Structural Equation Modelling (SEM) were conducted. The factor analysis and findings show that perceived control of time serves as the partial mediating factor to have a significant and positive influence on job satisfaction. Further, at the end, a number of suggestions to improve one’s time management behaviour were provided.

Keywords: time management behaviour, job satisfaction, higher education, India, mediation analysis

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Authors: Sa’adu Mafara Abubakar, Muhammad Nuraddeen Danjuma, Adewole Tomiwa Adetunji, Richard Mundembe, Salisu Mohammed, Francis Bayo Lewu, Joseph I. Kiok

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Pearl millet is the most drought tolerant of all domesticated cereals, is cultivated extensively to feed millions of people who mainly live in hash agroclimatic zones. It serves as a major source of food for more than 40 million smallholder farmers living in the marginal agricultural lands of Northern Nigeria. Pearl millet grain is more nutritious than other cereals like maize, is also a principal source of energy, protein, vitamins, and minerals for millions of poorest people in the regions where it is cultivated. Pearl millet has recorded relatively little research attention compared with other crops and no sufficient work has analyzed its genetic diversity in north-western Nigeria. Therefore, this study was undertaken with the objectives to analyze the genetic diversity of pearl millet accessions using SSR marker and to analyze the extent of evolutionary relationship among pearl millet accessions at the molecular level. The result of the present study confirmed diversity among accessions of pearl millet in the study area. Simple Sequence Repeats (SSR) markers were used for genetic analysis and evolutionary relationship of the accessions of pearl millet. To analyze the level of genetic diversity, 8 polymorphic SSR markers were used to screen 69 accessions collected based on three maturity periods. SSR markers result reveal relationships among the accessions in terms of genetic similarities, evolutionary and ancestral origin, it also reveals a total of 53 alleles recorded with 8 microsatellites and an average of 6.875 per microsatellite, the range was from 3 to 9 alleles in PSMP2248 and PSMP2080 respectively. Moreover, both the factorial analysis and the dendrogram of phylogeny tree grouping patterns and cluster analysis were almost in agreement with each other that diversity is not clustering according to geographical patterns but, according to similarity, the result showed maximum similarity among clusters with few numbers of accessions. It has been recommended that other molecular markers should be tested in the same study area.

Keywords: pearl millet, genetic diversity, simple sequence repeat (SSR)

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Authors: Muhammad Khairi bin Sulaiman

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The utilization of Building Information Modelling (BIM) in the construction industry has provided an opportunity for designers in the Architecture, Engineering and Construction (AEC) industry to proceed from the conventional method of using manual drafting to a way that creates alternative designs quickly, produces more accurate, reliable and consistent outputs. By using BIM Software, designers can create digital content that manipulates the use of data using the parametric model of BIM. With BIM software, more alternative designs can be created quickly and design problems can be explored further to produce a better design faster than conventional design methods. Generally, BIM is used as a documentation mechanism and has not been fully explored and utilised its capabilities as a design tool. Relative to the current issue, Modular Coordination (MC) design as a sustainable design practice is encouraged since MC design will reduce material wastage through standard dimensioning, pre-fabrication, repetitive, modular construction and components. However, MC design involves a complex process of rules and dimensions. Therefore, a tool is needed to make this process easier. Since the parameters in BIM can easily be manipulated to follow MC rules and dimensioning, thus, the integration of BIM software with MC design is proposed for architects during the design stage. With this tool, there will be an improvement in acceptance and practice in the application of MC design effectively. Consequently, this study will analyse and explore the function and customization of BIM objects and the capability of BIM software to expedite the application of MC design during the design stage for architects. With this application, architects will be able to create building models and locate objects within reference modular grids that adhere to MC rules and dimensions. The parametric modeling capabilities of BIM will also act as a visual tool that will further enhance the automation of the 3-Dimensional space planning modeling process. (Method) The study will first analyze and explore the parametric modeling capabilities of rule-based BIM objects, which eventually customize a reference grid within the rules and dimensioning of MC. Eventually, the approach will further enhance the architect's overall design process and enable architects to automate complex modeling, which was nearly impossible before. A prototype using a residential quarter will be modeled. A set of reference grids guided by specific MC rules and dimensions will be used to develop a variety of space planning and configuration. With the use of the design, the tool will expedite the design process and encourage the use of MC Design in the construction industry.

Keywords: building information modeling, modular coordination, space planning, customization, BIM application, MC space planning

Procedia PDF Downloads 77