Search results for: the special molecular configuration of thorium sulfide ThS

Authors: S. Ben-Shabat, T. Turgeman, O. Leubinski, N. Roth-Bejerano, V. Kagan-Zur, Y. Sitrit

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The ectomycorrhizal (ECM) desert truffle Terfezia boudieri produces edible fruit bodies and forms symbiosis with its host plant Helianthemum sessiliflorum (Cistaceae) in the Negev desert of Israel. The symbiosis is vital for both partners' survival under desert conditions. Under desert habitat conditions, ECMs must form symbiosis before entering the dry season. To secure a successful encounter, in the course of evolution, both partners have responded by evolving special signals exchange that facilitates recognition. Members of the Cistaceae family serve as host plants for many important truffles. Conceivably, during evolution a common molecule present in Cistaceae plants was recruited to facilitate successful encounter with ectomycorrhizas. Arbuscular vesicular fungi (AM) are promiscuous in host preferences, in contrast, ECM fungi show specificity to host plants. Accordingly, we hypothesize that H. sessiliflorum secretes a chemotrophic-signaling, which is common to plants hosting ECM fungi belonging to the Pezizales. However, thus far no signaling molecules have been identified in ECM fungi. We developed a bioassay for chemotrophic activity. Fractionation of root exudates revealed a substance with chemotrophic activity and molecular mass of 534. Following the above concept, screening the transcriptome of Terfezia, grown under chemoattraction, discovered genes showing high homology to G proteins-coupled receptors of plant pathogens involved in positive chemotaxis and chemotaxis suppression. This study aimed to identify the active molecule using analytical methods (LC-MS, NMR etc.). This should contribute to our understanding of how ECM fungi communicate with their hosts in the rhizosphere. In line with the ability of Terfezia to form also endomycorrhizal symbiosis like AM fungi, analysis of the mechanisms may likewise be applicable to AM fungi. Developing methods to manipulate fungal growth by the chemoattractant can open new ways to improve inoculation of plants.

Keywords: chemotrophic signal, Helianthemum sessiliflorum, Terfezia boudieri, ECM

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Authors: Arpit Kumar Shrivastava, Subrat Kumar, Rajani Kanta Mohapatra, Priyadarshi Soumyaranjan Sahu

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Computational approaches to predict structure, function and other biological characteristics of proteins are becoming more common in comparison to the traditional methods in drug discovery. Cryptosporidiosis is a major zoonotic diarrheal disease particularly in children, which is caused primarily by Cryptosporidium hominis and Cryptosporidium parvum. Currently, there are no vaccines for cryptosporidiosis and recommended drugs are not effective. With the availability of complete genome sequence of C. hominis, new targets have been recognized for the development of effective and better drugs and/or vaccines. We identified a unique hypothetical epitopic protein in C. hominis genome through BLASTP analysis. A 3D model of the hypothetical protein was generated using I-Tasser server through threading methodology. The quality of the model was validated through Ramachandran plot by PROCHECK server. The functional annotation of the hypothetical protein through DALI server revealed structural similarity with human Transportin 3. Phylogenetic analysis for this hypothetical protein also showed C. hominis hypothetical protein (CUV04613) was the closely related to human transportin 3 protein. The 3D protein model is further subjected to virtual screening study with inhibitors from the Zinc Database by using Dock Blaster software. Docking study reported N-(3-chlorobenzyl) ethane-1,2-diamine as the best inhibitor in terms of docking score. Docking analysis elucidated that Leu 525, Ile 526, Glu 528, Glu 529 are critical residues for ligand–receptor interactions. The molecular dynamic simulation was done to access the reliability of the binding pose of inhibitor and protein complex using GROMACS software at 10ns time point. Trajectories were analyzed at each 2.5 ns time interval, among which, H-bond with LEU-525 and GLY- 530 are significantly present in MD trajectories. Furthermore, antigenic determinants of the protein were determined with the help of DNA Star software. Our study findings showed a great potential in order to provide insights in the development of new drug(s) or vaccine(s) for control as well as prevention of cryptosporidiosis among humans and animals.

Keywords: cryptosporidium hominis, hypothetical protein, molecular docking, molecular dynamics simulation

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Authors: S. Behnia, S. Fathizadeh, A. Akhshani

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In the recent decades, DNA has increasingly interested in the potential technological applications that not directly related to the coding for functional proteins that is the expressed in form of genetic information. One of the most interesting applications of DNA is related to the construction of nanostructures of high complexity, design of functional nanostructures in nanoelectronical devices, nanosensors and nanocercuits. In this field, DNA is of fundamental interest to the development of DNA-based molecular technologies, as it possesses ideal structural and molecular recognition properties for use in self-assembling nanodevices with a definite molecular architecture. Also, the robust, one-dimensional flexible structure of DNA can be used to design electronic devices, serving as a wire, transistor switch, or rectifier depending on its electronic properties. In order to understand the mechanism of the charge transport along DNA sequences, numerous studies have been carried out. In this regard, conductivity properties of DNA molecule could be investigated in a simple, but chemically specific approach that is intimately related to the Su-Schrieffer-Heeger (SSH) model. In SSH model, the non-diagonal matrix element dependence on intersite displacements is considered. In this approach, the coupling between the charge and lattice deformation is along the helix. This model is a tight-binding linear nanoscale chain established to describe conductivity phenomena in doped polyethylene. It is based on the assumption of a classical harmonic interaction between sites, which is linearly coupled to a tight-binding Hamiltonian. In this work, the Hamiltonian and corresponding motion equations are nonlinear and have high sensitivity to initial conditions. Then, we have tried to move toward the nonlinear dynamics and phase space analysis. Nonlinear dynamics and chaos theory, regardless of any approximation, could open new horizons to understand the conductivity mechanism in DNA. For a detailed study, we have tried to study the current flowing in DNA and investigated the characteristic I-V diagram. As a result, It is shown that there are the (quasi-) ohmic areas in I-V diagram. On the other hand, the regions with a negative differential resistance (NDR) are detectable in diagram.

Keywords: DNA conductivity, Landauer resistance, negative dierential resistance, Chaos theory, mean Lyapunov exponent

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Authors: James Skon, Irina Beshentseva, Michelle Polak

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Wifi solutions come in two major classes. Small Office/Home Office (SOHO) WiFi, characterized by inexpensive WiFi routers, with one or two service set identifiers (SSIDs), and a single shared passphrase. These access points provide no significant user management or monitoring, and no aggregation of monitoring and control for multiple routers. The other solution class is managed enterprise WiFi solutions, which involve expensive Access Points (APs), along with (also costly) local or cloud based management components. These solutions typically provide portal based login, per user virtual local area networks (VLANs), and sophisticated monitoring and control across a large group of APs. The cost for deploying and managing such managed enterprise solutions is typically about 10 fold that of inexpensive consumer APs. Low revenue organizations, such as schools, non-profits, non-government organizations (NGO's), small businesses, and even homes cannot easily afford quality enterprise WiFi solutions, though they may need to provide quality WiFi access to their population. Using available lower cost Wifi solutions can significantly reduce their ability to provide reliable, secure network access. This project explored and created a new approach for providing secured managed enterprise WiFi based on low cost hardware combined with both new and existing (but modified) open source software. The solution provides a cloud based management interface which allows organizations to aggregate the configuration and management of small, medium and large WiFi solutions. It utilizes a novel approach for user management, giving each user a unique passphrase. It provides unlimited SSID's across an unlimited number of WiFI zones, and the ability to place each user (and all their devices) on their own VLAN. With proper configuration it can even provide user local services. It also allows for users' usage and quality of service to be monitored, and for users to be added, enabled, and disabled at will. As inferred above, the ultimate goal is to free organizations with limited resources from the expense of a commercial enterprise WiFi, while providing them with most of the qualities of such a more expensive managed solution at a fraction of the cost.

Keywords: wifi, enterprise, cloud, managed

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Authors: Dahia Chibouti, Benoit Trouette, Eric Chenier

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With the development of micro-electro-mechanical systems (MEMS), understanding fluid flow and heat transfer at the micrometer scale is crucial. In the case where the flow characteristic length scale is narrowed to around ten times the mean free path of gas molecules, the classical fluid mechanics and energy equations are still valid in the bulk flow, but particular attention must be paid to the gas/solid interface boundary conditions. Indeed, in the vicinity of the wall, on a thickness of about the mean free path of the molecules, called the Knudsen layer, the gas molecules are no longer in local thermodynamic equilibrium. Therefore, macroscopic models based on the continuity of velocity, temperature and heat flux jump conditions must be applied at the fluid/solid interface to take this non-equilibrium into account. Although these macroscopic models are widely used, the assumptions on which they depend are not necessarily verified in realistic cases. In order to get rid of these assumptions, simulations at the molecular scale are carried out to study how molecule interaction with walls can change the fluid flow and heat transfers at the vicinity of the walls. The developed approach is based on a kind of heterogeneous multi-scale method: micro-domains overlap the continuous domain, and coupling is carried out through exchanges of information between both the molecular and the continuum approaches. In practice, molecular dynamics describes the fluid flow and heat transfers in micro-domains while the Navier-Stokes and energy equations are used at larger scales. In this framework, two kinds of micro-simulation are performed: i) in bulk, to obtain the thermo-physical properties (viscosity, conductivity, ...) as well as the equation of state of the fluid, ii) close to the walls to identify the relationships between the slip velocity and the shear stress or between the temperature jump and the normal temperature gradient. The coupling strategy relies on an implicit formulation of the quantities extracted from micro-domains. Indeed, using the results of the molecular simulations, a Bayesian regression is performed in order to build continuous laws giving both the behavior of the physical properties, the equation of state and the slip relationships, as well as their uncertainties. These latter allow to set up a learning strategy to optimize the number of micro simulations. In the present contribution, the first results regarding this coupling associated with the learning strategy are illustrated through parametric studies of convergence criteria, choice of basis functions and noise of input data. Anisothermic flows of a Lennard Jones fluid in micro-channels are finally presented.

Keywords: multi-scale, microfluidics, micro-channel, hybrid approach, coupling

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Authors: Moen Torill, Rismark Marit, Astrid M. Solvberg

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In Norway, every municipality shall provide an educational psychological service, EPS, to support kindergartens and schools in their work with children and youths with special needs. The EPS focus its work on individuals, aiming to identify special needs and to give advice to teachers and parents when they ask for it. In addition, the service also give priority to prevention and system intervention in kindergartens and schools. To master these big tasks university courses are established to support EPS counsellors' continuous learning. There is, however, a need for more in-depth and systematic knowledge on how they experience the courses they attend. In this study, EPS counsellors’ reflection logs during a particular course are investigated. The research question is: what are the content and priorities of the reflections that are communicated in the logs produced by the educational psychological counsellors during a post-graduate course? The investigated course is a credit course organized over a one-year period in two one-semester modules. The altogether 55 students enrolled in the course work as EPS counsellors in various municipalities across Norway. At the end of each day throughout the course period, the participants wrote reflection logs about what they had experienced during the day. The data material consists of 165 pages of typed text. The collaborating researchers studied the data material to ascertain, differentiate and understand the meaning of the content in each log. The analysis also involved the search for similarity in content and development of analytical categories that described the focus and primary concerns in each of the written logs. This involved constant 'critical and sustained discussions' for mutual construction of meaning between the co-researchers in the developing categories. The process is inspired by Grounded Theory. This means that the concepts developed during the analysis derived from the data material and not chosen prior to the investigation. The analysis revealed that the concept 'Useful' frequently appeared in the participants’ reflections and, as such, 'Useful' serves as a core category. The core category is described through three major categories: (1) knowledge sharing (concerning direct and indirect work with students with special needs) with colleagues is useful, (2) reflections on models and theoretical concepts (concerning students with special needs) are useful, (3) reflection on the role as EPS counsellor is useful. In all the categories, the notion of useful occurs in the participants’ emphasis on and acknowledgement of the immediate and direct link between the university course content and their daily work practice. Even if each category has an importance and value of its own, it is crucial that they are understood in connection with one another and as interwoven. It is the connectedness that gives the core category an overarching explanatory power. The knowledge from this study may be a relevant contribution when it comes to designing new courses that support continuing professional development for EPS counsellors, whether for post-graduate university courses or local courses at the EPS offices or whether in Norway or other countries in the world.

Keywords: constructing and circulating knowledge, educational-psychological counsellor, higher education, professional development

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Authors: Gina Zavaleta-Espejo, Segundo R. Jáuregui-Rosas, Fanny V. Samanamud-Moreno, José Saldaña Jiménez, Anibal Felix-Quintero, Víctor Montero-Del Aguila, Elsi Mejía-Uriarte

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Vicugnapacos "alpaca" fabrics are considered special for their finesse, and the garments in the textile market are very luxurious. It has many special characteristics such as antiallergic, soft, hygroscopic, among others. In this sense, the research aimed to evaluate the antimicrobial activity of alpaca fabrics functionalized with silver nanoparticles on the bacteria Escherichia coli ATCC 25922 and Staphylococcus aureus ATCC 25923. For the functionalization of the fabrics, AgNO3 and different concentrations of trisodium citrate (TSC) 2, 6, and 10 mg. Tissue characterization was performed using Raman spectroscopy, Fourier transform infrared spectroscopy (FTIR), and scanning electron microscopy (SEM). The determination of the antimicrobial activity of the alpaca tissues was made by the Kirby-Bauer method with alpaca tissue discs functionalized with silver nanoparticles, an experimental design was made in completely randomized blocks with three treatments and a negative control with three repetitions. The results showed that inhibition halos were formed for both bacteria, therefore, the functionalized tissues have a high antimicrobial activity, whose mechanism of action is attributed to the free radicals (ROS) generated by the nanoparticles that cause oxidative damage to the bacteria. proteins and lipids of the bacterial cell wall.

Keywords: antimicrobial, animal fibers, fabrics, functionalization, trisodium citrate

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Authors: Giang Tran Thi Huong, Hieu Dong Van, Tung Dao Duy, Saadanov Iskender, Isakeev Mairambek, Tsutomu Omatsu, Yukie Katayama, Tetsuya Mizutani, Yuki Ozeki, Yohei Takeda, Haruko Ogawa, Kunitoshi Imai

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Newcastle disease virus (NDV) is a contagious viral disease of the poultry industry and other birds throughout the world. At present, very little is known about molecular epidemiological data regarding the causes of ND outbreak in commercial poultry farms in Kyrgyzstan. In the current study, the NDV isolated from the one out of three samples from the unvaccinated flock was confirmed as NDV. Phylogenetic analysis indicated that this NDV strain is clustered in the Class II subgenotype VIId, and closely related to the Chinese NDV isolate. Phylogenetic analyses revealed that the isolated NDV strain has an origin different from the 4 NDV strains previously identified in Kyrgyzstan. According to the mean death time (MDT: 61.1 h) and a multibasic amino acid (aa) sequence at the F0 proteolytic cleavage site (¹¹²R-R-Q-K-R-F¹¹⁷), the NDV isolate was determined as mesogenic strain. Several mutations in the neutralizing epitopes (notably, ³⁴⁷E→K) and the global head were observed in the hemagglutinin-neuraminidase (HN) protein of the current isolate. The present study represents the molecular characterization of the coding gene region of NDV in Kyrgyzstan. Additionally, further study will be investigated on the antigenic characterization using monoclonal antibody.

Keywords: Kyrgyzstan, Newcastle disease, genotype, genome characterization

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Authors: Shimaa A. Higazy, Olfat E. El-Azabawy, Ahmed M. Al-Sabagh, Notaila M. Nasser, Eman A. Khamis

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In this work, two novel Schiff base polymers (PSB1 and PSB₂) with extra-high protective barrier features were facilely prepared via Polycondensation reactions. They were applied for the first time as effective corrosion inhibitors in the sour corrosive media of petroleum environments containing hydrogen sulfide (H₂S) gas. For studying the polymers' inhibitive action on the carbon steel, numerous corrosion testing methods including potentiodynamic polarization (PDP), open circuit potential, and electrochemical impedance spectroscopy (EIS) have been employed at various temperatures (298-328 K) in the oil wells formation water with H₂S concentrations of 100, 400, and 700 ppm as aggressive media. The activation energy (Ea) and other thermodynamic parameters were computed to describe the mechanism of adsorption. The corrosion morphological traits and steel samples' surfaces composition were analyzed by field emission scanning electron microscope and energy dispersive X-ray analysis. The PSB2 inhibited sour corrosion more effectively than PSB1 when subjected to electrochemical testing. The 100 ppm concentration of PSB2 exhibited 82.18 % and 81.14 % inhibition efficiencies at 298 K in PDP and EIS measurements, respectively. While at 328 K, the inhibition efficiencies were 61.85 % and 67.4 % at the same dosage and measurements. These poly Schiff bases exhibited fascinating performance as corrosion inhibitors in sour environment. They provide a great corrosion inhibition platform for the sustainable future environment.

Keywords: schiff base polymers, corrosion inhibitors, sour corrosive media, potentiodynamic polarization, H₂S concentrations

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Authors: Syed Asif Hassan, Tabrej Khan

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Tuberculosis (TB) caused by bacillus Mycobacterium tuberculosis (Mtb) continues to take a disturbing toll on human life and healthcare facility worldwide. The global burden of TB remains enormous. The alarming rise of multi-drug resistant strains of Mycobacterium tuberculosis calls for an increase in research efforts towards the development of new target specific therapeutics against diverse strains of M. tuberculosis. Therefore, the discovery of new molecular scaffolds targeting new drug sites should be a priority for a workable plan for fighting resistance in Mycobacterium tuberculosis (Mtb). Mtb non-acylated lipoprotein LprG (Rv1411c) has a Toll-like receptor 2 (TLR2) agonist actions that depend on its association with triacylated glycolipids binding specifically with the hydrophobic pocket of Mtb LprG lipoprotein. The detection of a glycolipid carrier function has important implications for the role of LprG in Mycobacterial physiology and virulence. Therefore, considering the pivotal role of glycolipids in mycobacterial physiology and host-pathogen interactions, designing competitive antagonist (chemotherapeutics) ligands that competitively bind to glycolipid binding domain in LprG lipoprotein, will lead to inhibition of tuberculosis infection in humans. In this study, a unified approach involving ligand-based virtual screening protocol USRCAT (Ultra Shape Recognition) software and molecular docking studies using Auto Dock Vina 1.1.2 using the X-ray crystal structure of Mtb LprG protein was implemented. The docking results were further confirmed by DSX (DrugScore eXtented), a robust program to evaluate the binding energy of ligands bound to the Ligand binding domain of the Mtb LprG lipoprotein. The ligand, which has the higher hypothetical affinity, also has greater negative value. Based on the USRCAT, Lipinski’s values and molecular docking results, [(2R)-2,3-di(hexadecanoyl oxy)propyl][(2S,3S,5S,6R)-3,4,5-trihydroxy-2,6-bis[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6 (hydroxymethyl)tetrahydropyran-2-yl]oxy]cyclohexyl] phosphate (XPX) was confirmed as a promising drug-like lead compound (antagonist) binding specifically to the hydrophobic domain of LprG protein with affinity greater than that of PIM2 (agonist of LprG protein) with a free binding energy of -9.98e+006 Kcal/mol and binding affinity of -132 Kcal/mol, respectively. A further, in vitro assay of this compound is required to establish its potency in inhibiting molecular evasion mechanism of MTB within the infected host macrophages. These results will certainly be helpful in future anti-TB drug discovery efforts against Multidrug-Resistance Tuberculosis (MDR-TB).

Keywords: antagonist, agonist, binding affinity, chemotherapeutics, drug-like, multi drug resistance tuberculosis (MDR-TB), RV1411c protein, toll-like receptor (TLR2)

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Authors: Yessengali Ussenbekov, Valery Terletskiy, Orik Zhanserkenova, Shynar Kasymbekova, Indira Beyshova, Aitkali Imanbayev, Almas Serikov

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Currently, there are 46 hereditary diseases afflicting cattle with known molecular genetic diagnostic methods developed for them. Genetic anomalies frequently occur in the Holstein cattle breeds from American and Canadian bloodlines. The data on the incidence of BLAD, CVM, DUMPS and BC autosomal recessive lethal mutations in pedigree animals are discordant, the detrimental allele incidence rates are high for the Holstein cattle breed, whereas the incidence rates of these mutations are low in some breeds or they are completely absent. Data were obtained on the basis of frozen semen of stud bulls. DNA was extracted from the semen with the DNA-Sorb-B extraction kit. The lethal mutation in the genes CD18, SLC35A3, UMP and ASS of Alatau stud bulls (N=124) was detected by polymerase chain reaction and RFLP analysis. It was established that stud bulls of the local Alatau breed were not carriers of the BLAD, CVM, DUMPS, and BC detrimental mutations. However, with a view to preventing the dissemination of hereditary diseases it is recommended to monitor the pedigree stock using molecular genetic methods.

Keywords: PCR, autosomal recessive point mutation, BLAD, CVM, DUMPS, BC, stud bulls

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Authors: Fernanda T. Orsati, Julie Causton

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Discursive practices enacted by educators in kindergarten create a blueprint for how the educational trajectories of students with disabilities are constructed. This two-year ethnographic case study critically examine educators’ relationships with students considered to present challenging behaviors in one kindergarten classroom located in a predominantly White middle-class school district in the Northeast of the United States. Focusing on the language and practices used by one special education teacher and three teaching assistants, this paper analyzes how teacher responses to students’ behaviors constructs and positions students over one year of kindergarten education. Using a critical discourse analysis, it shows that educators understand students’ behaviors as a deficit and needing consequences. This study highlights how educators’ responses reflect students' individual characteristics including family background, socioeconomics and ability status. This paper offers in-depth analysis of two students’ stories, which evidenced that the language used by educators amplifies the social positioning of students within the classroom and creates a foundation for who they are constructed to be. Through exploring routine language and practices, this paper demonstrates that educators outlined a blueprint of kindergartners, which positioned students as learners in ways that became the ground for either a limited or a promising educational pathway for them.

Keywords: behavior, early education, special education, critical discourse analysis

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Authors: Aqeela Ashraf, Muhammad Imran, Tahir Yaqub, Muhammad Tayyab, Yung Fu Chang

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For the identification of bovine mastitic pathogen, an economical, rapid and sensitive molecular diagnostic assay is developed by PCR multiplexing of gene and pathogenic species specific DNA sequences. The multiplex PCR assay is developed for detecting nine important bacterial pathogens causing mastitis Worldwide. The bacterial species selected for this study are Streptococcus agalactiae, Streptococcus dysagalactiae, Streptococcus uberis, Staphylococcus aureus, Escherichia coli, Staphylococcus haemolyticus, Staphylococcus chromogenes Mycoplasma bovis and Staphylococcus epidermidis. A single reaction assay was developed and validated by 27 reference strains and further tested on 276 bacterial strains obtained from culturing mastitic milk. The multiplex PCR assay developed here is further evaluated by applying directly on genomic DNA isolated from 200 mastitic milk samples. It is compared with bacterial culturing method and proved to be more sensitive, rapid, economical and can specifically identify 9 bacterial pathogens in a single reaction. It has detected the pathogens in few culture negative mastitic samples. Recognition of disease is the foundation of disease control and prevention. This assay can be very helpful for maintaining the udder health and milk monitoring.

Keywords: multiplex PCR, bacteria, mastitis, milk

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Authors: Sujoy Das, M. M. Ghosh

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The thermal conductivity of a fluid can be significantly enhanced by dispersing nano-sized particles in it, and the resultant fluid is termed as "nanofluid". A theoretical model for estimating the thermal conductivity of a nanofluid has been proposed here. It is based on the mechanism that evenly dispersed nanoparticles within a nanofluid undergo Brownian motion in course of which the nanoparticles repeatedly collide with the heat source. During each collision a rapid heat transfer occurs owing to the solid-solid contact. Molecular dynamics (MD) simulation of the collision of nanoparticles with the heat source has shown that there is a pulse-like pick up of heat by the nanoparticles within 20-100 ps, the extent of which depends not only on thermal conductivity of the nanoparticles, but also on the elastic and other physical properties of the nanoparticle. After the collision the nanoparticles undergo Brownian motion in the base fluid and release the excess heat to the surrounding base fluid within 2-10 ms. The Brownian motion and associated temperature variation of the nanoparticles have been modeled by stochastic analysis. Repeated occurrence of these events by the suspended nanoparticles significantly contributes to the characteristic thermal conductivity of the nanofluids, which has been estimated by the present model for a ethylene glycol based nanofluid containing Cu-nanoparticles of size ranging from 8 to 20 nm, with Gaussian size distribution. The prediction of the present model has shown a reasonable agreement with the experimental data available in literature.

Keywords: brownian dynamics, molecular dynamics, nanofluid, thermal conductivity

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Authors: Sanja Podunavac-Kuzmanović, Strahinja Kovačević, Lidija Jevrić, Evgenija Djurendić, Jovana Ajduković

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There are several methods for determination of the lipophilicity of biologically active compounds, however chromatography has been shown as a very suitable method for this purpose. Chromatographic (C18-RP-HPLC) analysis of a series of 24 17-picolyl and 17-picolinylidene androstane derivatives was carried out. The obtained retention indices (logk, methanol (90%) / water (10%)) were correlated with calculated physicochemical and lipophilicity descriptors. The QSRR analysis was carried out applying principal component regression (PCR) and partial least squares regression (PLS). The PCR and PLS model were selected on the basis of the highest variance and the lowest root mean square error of cross-validation. The obtained PCR and PLS model successfully correlate the calculated molecular descriptors with logk parameter indicating the significance of the lipophilicity of compounds in chromatographic process. On the basis of the obtained results it can be concluded that the obtained logk parameters of the analyzed androstane derivatives can be considered as their chromatographic lipophilicity. These results are the part of the project No. 114-451-347/2015-02, financially supported by the Provincial Secretariat for Science and Technological Development of Vojvodina and CMST COST Action CM1105.

Keywords: androstane derivatives, chromatography, molecular structure, principal component regression, partial least squares regression

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Authors: Kassaye Bewketu Zellelew

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The Main Ethiopian Rift Valley lakes suffer from water level fluctuations due to several natural and anthropocentric factors. Lakes located at terminal positions are highly affected by the fluctuations. These fluctuations are disturbing the stability of ecosystems, putting very serious impacts on the lives of many animals and plants around the lakes. Hence, studying the hydrodynamics of the lakes was found to be very essential. The main purpose of this study is to find the most significant factors that contribute to the water level fluctuations and also to quantify the fluctuations so as to identify lakes that need special attention. The research method included correlations, least squares regressions, multi-temporal satellite image analysis and land use change assessment. The results of the study revealed that much of the fluctuations, specially, in Central Ethiopian Rift are caused by human activities. Lakes Abiyata, Chamo, Ziway and Langano are declining while Abaya and Hawassa are rising. Among the studied lakes, Abiyata is drastically reduced in size (about 28% of its area in 1986) due to both human activities (most dominant ones) and natural factors. The other seriously affected lake is Chamo with about 11% reduction in its area between 1986 and 2010. Lake Abaya was found to be relatively stable during this period (showed only a 0.8% increase in its area). Concerned bodies should pay special attention to and take appropriate measures on lakes Abiyata, Chamo and Hawassa.

Keywords: correlations, hydrodynamics, lake level fluctuation, landsat satellite images

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Authors: Wilmer Esteban Vallejo Narváez, Serguei Fomine

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The theoretical investigation of Si-doped graphene nanoflakes (NFs) was conducted to understand their catalytic impact on CO₂ reduction using molecular hydrogen at the Density Functional Theory (DFT) level. The introduction of silicon by substituting carbon induces defects in the NF structure, resulting in a polyradical ground state. This silicon defect significantly boosts reactivity towards substrates, making Si-doped graphene NFs more catalytically active in CO₂ reduction to formic acid compared to silicene. Notably, Si-doped graphene demonstrates a preference for formic acid over carbon monoxide, mirroring the behavior of silicene. Furthermore, investigations into formic acid-to-formaldehyde and formaldehyde-to-methanol conversions reveal instances where Si-doped graphene outperforms silicene in terms of efficacy. In the final reduction step, the methanol-to-methane reaction unfolds in four stages, with the rate-determining step involving hydrogen transfer from silicon to methyl. Notably, the activation energy for this step is lower in Si-doped graphene compared to silicene. Consequently, Si-doped graphene NFs emerge as superior catalysts with lower activation energies overall. Remarkably, throughout these catalytic processes, Si-doped graphene maintains environmental stability, further highlighting its enhanced catalytic activity without compromising graphene's inherent stability.

Keywords: silicon-doped graphene, CO₂ reduction, DFT, catalysis

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Authors: George Kassar, Phillip A. Cartwright

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Based on data collected from The Jones Learning Center (JLC), University of the Ozarks, Arkansas, U.S., this study explores the impact of inclusive classroom practices on neuro-diverse college students’ and their consequent academic performance having participated in integrative therapies designed to support students who are intellectually capable of obtaining a college degree, but who require support for learning challenges owing to disabilities, AD/HD, or ASD. The purpose of this study is two-fold. The first objective is to explore the general process, special techniques, and practices of the (JLC) inclusive program. The second objective is to identify and analyze the effectiveness of the processes, techniques, and practices in supporting the academic performance of enrolled college students with learning disabilities following integration into mainstream university learning. Integrity, transparency, and confidentiality are vital in the research. All questions were shared in advance and confirmed by the concerned management at the JLC. While administering the questionnaire as well as conducted the interviews, the purpose of the study, its scope, aims, and objectives were clearly explained to all participants prior starting the questionnaire / interview. Confidentiality of all participants assured and guaranteed by using encrypted identification of individuals, thus limiting access to data to only the researcher, and storing data in a secure location. Respondents were also informed that their participation in this research is voluntary, and they may withdraw from it at any time prior to submission if they wish. Ethical consent was obtained from the participants before proceeding with videorecording of the interviews. This research uses a mixed methods approach. The research design involves collecting, analyzing, and “mixing” quantitative and qualitative methods and data to enable a research inquiry. The research process is organized based on a five-pillar approach. The first three pillars are focused on testing the first hypothesis (H1) directed toward determining the extent to the academic performance of JLC students did improve after involvement with comprehensive JLC special program. The other two pillars relate to the second hypothesis (H2), which is directed toward determining the extent to which collective and applied knowledge at JLC is distinctive from typical practices in the field. The data collected for research were obtained from three sources: 1) a set of secondary data in the form of Grade Point Average (GPA) received from the registrar, 2) a set of primary data collected throughout structured questionnaire administered to students and alumni at JLC, and 3) another set of primary data collected throughout interviews conducted with staff and educators at JLC. The significance of this study is two folds. First, it validates the effectiveness of the special program at JLC for college-level students who learn differently. Second, it identifies the distinctiveness of the mix of techniques, methods, and practices, including the special individualized and personalized one-on-one approach at JLC.

Keywords: education, neuro-diverse students, program effectiveness, Jones learning center

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Authors: Malcolm Dinovitzer, Calvin Miller, Adam Hacker, Gabriel Wong, Zach Annen, Padmassun Rajakareyar, Jordan Mulvihill, Mostafa S.A. ElSayed

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The research work presented in this paper is developed by the Blended Wing Body (BWB) Unmanned Aerial Vehicle (UAV) team, a fourth-year capstone project at Carleton University Department of Mechanical and Aerospace Engineering. Here, a clean sheet UAV with BWB configuration is designed and optimized using Multiscale Design Optimization (MSDO) approach employing lattice materials taking into consideration design for additive manufacturing constraints. The BWB-UAV is being developed with a mission profile designed for surveillance purposes with a minimum payload of 1000 grams. To demonstrate the design methodology, a single design loop of a sample rib from the airframe is shown in details. This includes presentation of the conceptual design, materials selection, experimental characterization and residual thermal stress distribution analysis of additively manufactured materials, manufacturing constraint identification, critical loads computations, stress analysis and design optimization. A dynamic turbulent critical load case was identified composed of a 1-g static maneuver with an incremental Power Spectral Density (PSD) gust which was used as a deterministic design load case for the design optimization. 2D flat plate Doublet Lattice Method (DLM) was used to simulate aerodynamics in the aeroelastic analysis. The aerodynamic results were verified versus a 3D CFD analysis applying Spalart-Allmaras and SST k-omega turbulence to the rigid UAV and vortex lattice method applied in the OpenVSP environment. Design optimization of a single rib was conducted using topology optimization as well as MSDO. Compared to a solid rib, weight savings of 36.44% and 59.65% were obtained for the topology optimization and the MSDO, respectively. These results suggest that MSDO is an acceptable alternative to topology optimization in weight critical applications while preserving the functional requirements.

Keywords: blended wing body, multiscale design optimization, additive manufacturing, unmanned aerial vehicle

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Authors: Monira Nazmi Jahan

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Child rape or child abuse is a serious and fearsome crime against children, which is an epidemic almost in every state of today’s world. However, in the case of Bangladesh, the scenario is terrifying. The objective of this paper is to examine the laws relating to child rape in Bangladesh as according to a renowned Daily Newspaper 'Prothom Alo', nearly 346 children are being raped since January 2019. This paper discusses and draws the difference of child rape provisions of Bangladesh with other South-Asian countries, comprises of India, Maldives, Pakistan, Sri Lanka, Nepal, Bhutan, and Afghanistan. In Bangladesh, girls below 18 years are considered to be a child. ‘The Penal Code, 1860’ and a special law ‘Nari O Shishu Nirjatan Daman Ain, 2012’ provides that any person committing child rape will be punished with rigorous life imprisonment and fine. This piece of law also gives provisions for punishment in case of child’s death after the commission of rape and gang rape, and the punishment is the death penalty. In India there is ‘The Protection of Children from Sexual Offences Act, 2012’ (POSCO) which has separate provisions for sexual assault, penetrative sexual assault and aggravated penetrative sexual assault by different categories of person such as relatives, institutional officers and trustees and also for mentally and physically challenged child victims and provides punishment up to death penalty. In Pakistan, there is ‘Pakistan Penal Code Amended Act, 2016’ which has only two provisions for child rape. In case offence committed by one person, the punishment is 10 to 25 years of imprisonment and fine. In case of offence committed by two or more persons, each shall be liable to death or imprisonment for life. Unfortunately, Afghanistan has no laws for the protection of rape victims of women let alone children, whereas there are a lot of child rape cases, including both girls and boys who are used for sexual slavery. The Maldives has a special law named ‘Special Provisions Act to Deal with Child Sex Abuse Offenders.’ This has categorized the offenders like POSCO and has provided punishments accordingly. The punishments are: punishments range from 1 to 25 years accordingly, whereas Bangladesh has lesser provisions, but the gravity and duration of punishments are much higher. The Penal Code of Sri Lanka imposes a minimum sentence of 10 years for those convicted of raping a child under 18 years. In Bhutan, child rape provision is made according to the age of a child. ‘The Penal Code of Bhutan, 2004’, mentions provisions for the rape of a child in case of child rape below and above 12 years, gang rape of a child below and above 12 years and has graded the punishments as first, second and third degree. Though Bangladesh has better provisions for punishments, the ages are not categorized in the laws. In Nepal there is ‘Act relating to Children, 2018’ provisions are made for offenders who use or cause or engage child sexual exploitation, and the punishment is same for rape offenders according to prevailing laws in Nepal. No separate punishments for child offenders are made. The ultimate conclusion that can be drawn is Bangladesh has better punishments than all other South-Asian countries and same punishment as India however, Bangladesh can make or amend the laws and categorize offenders as like POSCO of India, Special provisions of Maldives and Bhutan.

Keywords: child rape, death penalty, sexual slavery, South Asia

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Authors: A. S. Vidyashree, C. M. Kalleshwaraswamy, R. Asokan, H. M. Mahadevaswamy

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Termites are very vital ecological thespians in tropical ecosystem, having been designated as “ecosystem engineers”, due to their significant role in providing soil ecosystem services. Despite their importance, our understanding of a number of their basic biological processes in termites is extremely limited. Developing a better understanding of termite biology is closely dependent upon consistent species identification. At present, identification of termites is relied on soldier castes. But for many species, soldier caste is not reported, that creates confusion in identification. The use of molecular markers may be helpful in estimating phylogenetic relatedness between the termite species and estimating genetic differentiation among local populations within each species. To understand this, termites samples were collected from various places of Western Ghats covering four states namely Karnataka, Kerala, Tamil Nadu, Maharashtra during 2013-15. Termite samples were identified based on their morphological characteristics, molecular characteristics, or both. Survey on the termite fauna in Karnataka, Kerala, Maharashtra and Tamil Nadu indicated the presence of a 16 species belongs to 4 subfamilies under two families viz., Rhinotermitidae and Termitidae. Termititidae was the dominant family which was belonging to 4 genera and four subfamilies viz., Macrotermitinae, Amitermitinae, Nasutitermitinae and Termitinae. Amitermitinae had three species namely, Microcerotermes fletcheri, M. pakistanicus and Speculitermes sinhalensis. Macrotermitinae had the highest number of species belonging two genera, namely Microtermes and Odontotermes. Microtermes genus was with only one species i.e., Microtermes obesi. The genus Odontotermes was represented by the highest number of species (07), namely, O. obesus was the dominant (41 per cent) and the most widely distributed species in Karnataka, Karala, Maharashtra and Tamil nadu followed by O. feae (19 per cent), O.assmuthi (11 per cent) and others like O. bellahunisensis O. horni O. redemanni, O. yadevi. Nasutitermitinae was represented by two genera namely Nasutitermes anamalaiensis and Trinervitermes biformis. Termitinae subfamily was represented by Labiocapritermes distortus. Rhinotermitidae was represented by single subfamily Heterotermetinae. In Heterotermetinae, two species namely Heterotermes balwanthi and H. malabaricus were recorded. Genetic relationship among termites collected from various locations of Western Ghats of India was characterized based on mitochondrial DNA sequences (12S, 16S, and COII). Sequence analysis and divergence among the species was assessed. These results suggest that the use of both molecular and morphological approaches is crucial in ensuring accurate species identification. Efforts were made to understand their evolution and to address the ambiguities in morphological taxonomy. The implication of the study in revising the taxonomy of Indian termites, their characterization and molecular comparisons between the sequences are discussed.

Keywords: isoptera, mitochondrial DNA sequences, rhinotermitidae, termitidae, Western ghats

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Authors: Jennifer Cuellar, Angie L. Parada, Kevin N. S. Chacon, Sol M. Mejia

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The purification of bio-ethanol through distillation methods is an unresolved issue at the biofuel industry because of the ethanol-water azeotrope formation, which increases the steps of the purification process and subsequently increases the production costs. Therefore, understanding the mixture nature at the molecular level could provide new insights for improving the current methods and/or designing new and more efficient purification methods. For that reason, the present study focuses on the evaluation and analysis of (ethanol)₉-water heterodecamers, as the systems with the minimum molecular proportion that represents the azeotropic concentration (96 %m/m in ethanol). The computational modelling was carried out with B3LYP-D3/6-311++G(d,p) in Gaussian 09. Initial explorations of the potential energy surface were done through two methods: annealing simulated runs and molecular dynamics trajectories besides intuitive structures obtained from smaller (ethanol)n-water heteroclusters, n = 7, 8 and 9. The energetic order of the seven stable heterodecamers determines the most stable heterodecamer (Hdec-1) as a structure forming a bicyclic geometry with the O-H---O hydrogen bonds (HBs) where the water is a double proton donor molecule. Hdec-1 combines 1 water molecule and the same quantity of every ethanol conformer; this is, 3 trans, 3 gauche 1 and 3 gauche 2; its abundance is 89%, its decamerization energy is -80.4 kcal/mol, i.e. 13 kcal/mol most stable than the less stable heterodecamer. Besides, a way to understand why methanol does not form an azeotropic mixture with water, analogous systems ((ethanol)10, (methanol)10, and (methanol)9-water)) were optimized. Topologic analysis of the electron density reveals that Hec-1 forms 33 weak interactions in total: 11 O-H---O, 8 C-H---O, 2 C-H---C hydrogen bonds and 12 H---H interactions. The strength and abundance of the most unconventional interactions (H---H, C-H---O and C-H---O) seem to explain the preference of the ethanol for forming heteroclusters instead of clusters. Besides, O-H---O HBs present a significant covalent character according to topologic parameters as the Laplacian of electron density and the relationship between potential and kinetic energy densities evaluated at the bond critical points; obtaining negatives values and values between 1 and 2, for those two topological parameters, respectively.

Keywords: ADMP, DFT, ethanol-water azeotrope, Grimme dispersion correction, simulated annealing, weak interactions

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Authors: Khalid Alhudaib

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Potato is considered as one of the most important and potential vegetable crops in Saudi Arabia. Alfalfa mosaic virus (AMV), genus Alfamovirus, family Bromoviridae is among the broad spread of viruses in potato. During spring and fall growing seasons of potato in 2015 and 2016, several field visits were conducted in the four major growing areas of potato cultivation (Riyadh-Qaseem-Hail-Hard). The presence of AMV was detected in samples using ELISA, dot blot hybridization and/or RT-PCR. The highest occurrence of AMV was observed as 18.6% in Qaseem followed by Riyadh with 15.2% while; the lowest infection rates were recorded in Hard and Hail, 8.3 and 10.4%, respectively. The sequences of seven isolates of AMV obtained in this study were determined and the sequences were aligned with the other sequences available in the GenBank database. Analyses confirmed the low variability among AMV isolated in this study, which means that all AMV isolates may originate from the same source. Due to high incidence of AMV, other economic susceptible crops may become affected by high incidence of this virus in potato crops. This requires accurate examination of potato seed tubers to prevent the spread of the virus in Saudi Arabia. The obtained results indicated that the hybridization and ELISA are suitable techniques in the routine detection of AMV in a large number of samples while RT-PCR is more sensitive and essential for molecular characterization of AMV.

Keywords: Alfamovirus, AMV, Alfalfa mosaic virus, PCR, potato

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Authors: Vitas Valinčius, Rolandas Uscila, Viktorija Grigaitienė, Žydrūnas Kavaliauskas, Romualdas Kėželis

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Determination of integral dynamical and energy characteristics of high-temperature gas flows is a very important task of gas-dynamic for hazardous substances destruction systems. They are also always necessary for the investigation of high-temperature turbulent flow dynamics, heat and mass transfer. It is well known that distribution of dynamical and thermal characteristics of high-temperature flows and jets is strongly related to heat flux variation over an imposed area of heating. As is visible from numerous experiments and theoretical considerations, the fundamental properties of an isothermal jet are well investigated. However, the establishment of regularities in high-temperature conditions meets certain specific behavior comparing with moderate-temperature jets and flows. Their structures have not been thoroughly studied yet, especially in the cases of plasma ambient. It is well known that the distribution of local plasma jet parameters in high temperature and isothermal jets and flows may significantly differ. High temperature axisymmetric air jet generated by atmospheric pressure DC arc plasma torch was investigated employing enthalpy probe 3.8∙10-3 m of diameter. Distribution of velocities and temperatures were established in different cross-sections of the plasma jet outflowing from 42∙10-3 m diameter pipe at the average mean velocity of 700 m∙s-1, and averaged temperature of 4000 K. It has been found that gas heating fractionally influences shape and values of a dimensionless profile of velocity and temperature in the main zone of plasma jet and has a significant influence in the initial zone of the plasma jet. The width of the initial zone of the plasma jet has been found to be lesser than in the case of isothermal flow. The relation between dynamical thickness and turbulent number of Prandtl has been established along jet axis. Experimental results were generalized in dimensionless form. The presence of convective heating shows that heat transfer in a moving high-temperature jet also occurs due to heat transfer by moving particles of the jet. In this case, the intensity of convective heat transfer is proportional to the instantaneous value of the flow velocity at a given point in space. Consequently, the configuration of the temperature field in moving jets and flows essentially depends on the configuration of the velocity field.

Keywords: plasma jet, plasma torch, heat transfer, enthalpy probe, turbulent number of Prandtl

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Authors: Acheampong Addo, Emmanuel Odartei Armah, Seth Koranteng Agyakwah, Ruby Asmah, Emmanuel Tetteh-Doku Mensah, Rhoda Lims Diyie, Sena Amewu, Catherine Ragasa, Edward Kofi Abban, Mike Yaw Osei-Atweneboana

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The study investigated genetic variation and relationships among populations of Nile tilapia cultured in small-scale fish farms in selected regions of Ghana. A total of 700 samples were collected. All samples were screened with five microsatellite markers and results were analyzed using (Genetic Analysis in Excel), (Molecular and Evolutionary Genetic Analysis software, and Genpop on the web for Heterozygosity and Shannon diversity, (Analysis of Molecular Variance), and (Principal Coordinate Analysis). Fish from the 16 populations (made up of 14 farms and 2 selectively bred populations) clustered into three groups: 7 populations clustered with the GIFT-derived strain, 4 populations clustered with the Akosombo strain, and three populations were in a separate cluster. The clustering pattern indicated groups of different strains of Nile tilapia cultured. Mantel correlation test also showed low genetic variations among the 16 populations hence the need to boost seed quality in order to accelerate aquaculture production in Ghana.

Keywords: microsatellites, small- scale, Nile tilapia, akosombo strain, GIFT strain

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Authors: Elaiho Osaruwense, Ajuzie Godson Chidiebere

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Nigeria of at least 250 ethnic group a have suffered a lot of social, economic and political setback especially in the regime of oil and gas, that are exploited from the minority region of the Niger south -south areas. The rate of insecurity in the north gives a lot of questioning and concern, with the series of killings by the Boko Haram in some part of the north etc. the fact still remains on how the gap and the compromise will be reconciling especially with the incoming president of Muhammadu Buhari with all the problems which was not resolve by the past administration (President Ebele Jonathan), considering the configuration and the character of the Nigerian state. This paper tends to critically evaluate all this problems, assertion, proffering possible solution.

Keywords: ethnic minority, oil theft, insecurity, the gap and the compromise

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Authors: Giovanni Meloni

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Recent results are presented from experiments carried out at the Advanced Light Source (ALS) at the Chemical Dynamics Beamline of Lawrence Berkeley National Laboratory using multiplexed synchrotron photoionization mass spectrometry. The reaction mixture and a buffer gas (He) are introduced through individually calibrated mass flow controllers into a quartz slow flow reactor held at constant pressure and temperature. The gaseous mixture effuses through a 650 μm pinhole into a 1.5 mm skimmer, forming a molecular beam that enters a differentially pumped ionizing chamber. The molecular beam is orthogonally intersected by a tunable synchrotron radiation produced by the ALS in the 8-11 eV energy range. Resultant ions are accelerated, collimated, and focused into an orthogonal time-of-flight mass spectrometer. Reaction species are identified by their mass-to-charge ratios and photoionization (PI) spectra. Comparison of experimental PI spectra with literature and/or simulated curves is routinely done to assure the identity of a given species. With the aid of electronic structure calculations, potential energy surface scans are performed, and Franck-Condon spectral simulations are obtained. Examples of these experiments are discussed, ranging from new intermediates characterization to reaction mechanisms elucidation and biofuels oxidation pathways identification.

Keywords: mass spectrometry, reaction intermediates, synchrotron photoionization, oxidation reactions

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Authors: M. Zyczkowski, P. Markowski, M. Karol

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The security industry is making many efforts to lower the costs of system installation. However, the dominant technique is the application of fiber optic sensors. It is necessary to determine the location of the disorder of long optical fiber cables. For a number of years, many research centers developed their own solutions. The article presents the construction of the sensor systems with the possibility of disorder location. We present a methodology for determining location of the disorder. The aim of investigations is to answer the question of which of optical sensor configuration offer the best performance for location of the disorder.

Keywords: fiber optic sensor, security sensor, fiber cables, system instillation

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Authors: Norhan El Dallal

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The MENA region is a challenging, rapid urbanizing region, with a special profile; culturally, socially, economically and environmentally. Despite the diversity between different countries of the MENA region they all share similar urban challenges where extensive interventions are crucial. A climate sensitive region as the MENA region requires special attention for development, adaptation and mitigation. Integrating climatic and environmental parameters into the planning process to create a responsive urban form is the aim of this research in which “Parametric Urbanism” as a trend serves as a tool to reach a more sustainable urban morphology. An attempt to parameterize the relation between the climate and the urban form in a detailed manner is the main objective of the thesis. The aim is relating the different passive approaches suitable for the MENA region with the design guidelines of each and every part of the planning phase. Various conceptual scenarios for the network pattern and block subdivision generation based on computational models are the next steps after the parameterization. These theoretical models could be applied on different climatic zones of the dense communities of the MENA region to achieve an energy efficient neighborhood or city with respect to the urban form, morphology, and urban planning pattern. A final criticism of the theoretical model is to be conducted showing the feasibility of the proposed solutions economically. Finally some push and pull policies are to be proposed to help integrate these solutions into the planning process.

Keywords: parametric urbanism, climate responsive, urban form, urban and regional studies

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Authors: Bright Chukwunwike Uzuegbunam, Wojciech Paslawski, Hans Agren, Christer Halldin, Wolfgang Weber, Markus Luster, Thomas Arzberger, Behrooz Hooshyar Yousefi

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There is a need to develop a PET tracer that will enable to diagnosis and track the progression of Alpha-synucleinopathies (Parkinson’s disease [PD], dementia with Lewy bodies [DLB], multiple system atrophy [MSA]) in living subjects over time. Alpha-synuclein aggregates (a-syn), which are present in all the stages of disease progression, for instance, in PD, are a suitable target for in vivo PET imaging. For this reason, we have developed some promising a-syn tracers based on a disarylbisthiazole (DABTA) scaffold. The precursors are synthesized via a modified Hantzsch thiazole synthesis. The precursors were then radiolabeled via one- or two-step radiofluorination methods. The ligands were initially screened using a combination of molecular dynamics and quantum/molecular mechanics approaches in order to calculate the binding affinity to a-syn (in silico binding experiments). Experimental in vitro binding assays were also performed. The ligands were further screened in other experiments such as log D, in vitro plasma protein binding & plasma stability, biodistribution & brain metabolite analyses in healthy mice. Radiochemical yields were up to 30% - 72% in some cases. Molecular docking revealed possible binding sites in a-syn and also the free energy of binding to those sites (-28.9 - -66.9 kcal/mol), which correlated to the high binding affinity of the DABTAs to a-syn (Ki as low as 0.5 nM) and selectivity (> 100-fold) over Aβ and tau, which usually co-exist with a-synin some pathologies. The log D values range from 2.88 - 2.34, which correlated with free-protein fraction of 0.28% - 0.5%. Biodistribution experiments revealed that the tracers are taken up (5.6 %ID/g - 7.3 %ID/g) in the brain at 5 min (post-injection) p.i., and cleared out (values as low as 0.39 %ID/g were obtained at 120 min p.i. Analyses of the mice brain 20 min p.i. Revealed almost no radiometabolites in the brain in most cases. It can be concluded that in silico study presents a new venue for the rational development of radioligands with suitable features. The results obtained so far are promising and encourage us to further validate the DABTAs in autoradiography, immunohistochemistry, and in vivo imaging in non-human primates and humans.

Keywords: alpha-synuclein aggregates, alpha-synucleinopathies, PET imaging, tracer development

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