Search results for: complex interactions

Authors: Salah Belaidi

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We have carried out extensive and in-depth research to search for bioactive compounds based on Algerian plants. A selection of 50 ligands from Algerian medicinal plants. Several compounds used in herbal medicine have been drawn using Marvin Sketch software. We determined the three-dimensional structures of the ligands with the MMFF94 force field in order to prepare these ligands for molecular docking. The 3D protein structure of the SARS-CoV-2 main protease was taken from the Protein Data Bank. We used AutoDockVina software to apply molecular docking. The hydrogen atoms were added during the molecular docking process, and all the twist bonds of the ligands were added using the (ligand) module in the AutoDock software. The COVID-19 main protease (Mpro) is a key enzyme that plays a vital role in viral transcription and mediating replication, so it is a very attractive drug target for SARS-CoV-2. In this work, an evaluation was carried out on the biologically active compounds present in these selected medicinal plants as effective inhibitors of the protease enzyme of COVID-19, with an in-depth computational calculation of the molecular docking using the Autodock Vina software. The top 7 ligands: Phloroglucinol, Afzelin, Myricetin-3-O- rutinosidTricin 7-neohesperidoside, Silybin, Silychristinthat and Kaempferol are selected among the 50 molecules studied which are Algerian medicinal plants, whose selection is based on the best binding energy which is relatively low compared to the reference molecule with binding affinities of -9.3, -9.3, -9, -8.9, -8 .5, 8.3 and -8.3 kcal mol-1 respectively. Then, we analyzed the ADME properties of the best7 ligands using the web server SwissADME. Two ligands (Silybin, Silychristin) were found to be potential candidates for the discovery and design of novel drug inhibitors of the protease enzyme of SARS-CoV-2. The stability of the two ligands in complexing with the Mpro protease was validated by molecular dynamics simulation; they revealed a stable trajectory in both techniques, RMSD and RMSF, by showing molecular properties with coherent interactions in molecular dynamics simulations. Finally, we conclude that the Silybin ligand forms a more stable complex with the Mpro protease compared to the Silychristin ligand.

Keywords: COVID-19, medicinal plants, molecular docking, ADME properties, molecular dynamics

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Authors: Marialuisa Gennari, Giancarlo Tamanza, Ilaria Montanari

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Identity development in adolescence is characterized by many risks and challenges, and becomes even more complex by the situation of migration and deafness. In particular, the condition of the second generation of migrant adolescents involves the comparison between the family context in which everybody speaks a language and deals with a specific culture (usually parents’ and relatives’ original culture), the social context (school, peer groups, sports groups), where a foreign language is spoken and a new culture is faced, and finally in the context of the “deaf” world. It is a dialectic involving unsolved differences that have to be treated in a discontinuous process, which will give complex outcomes and chances depending on the process of elaboration of the themes of growth and development, culture and deafness. This paper aims to underline the problems and opportunities for each issue which immigrant deaf adolescents must deal with. In particular, it will highlight the importance of a multifactorial approach for the analysis of personal resources (both intra-psychic and relational); the level of integration of the family of origin in the migration context; the elaboration of the migration event, and finally, the tractability of the condition of deafness. Some psycho-educational support objectives will be also highlighted for the identity development of deaf immigrant adolescents, with particular emphasis on the construction of the adolescents’ useful abilities to decode complex emotions, to develop self-esteem and to get critical thoughts about the inevitable attempts to build their identity. Remarkably, and of importance, the construction of flexible settings which support adolescents in a supple, “decentralized” way in order to avoid the regressive defenses that do not allow for the development of an authentic self.

Keywords: immigrant deaf adolescents, identity development, personal and social challenges, psycho-educational support

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Authors: Pratibha Srivastava, Ayyamperumal Jeyaprakash, Gary Steck

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Exotic, invasive tephritid fruit flies (Diptera: Tephritidae) are a major concern to fruit and vegetable production in the USA. Timely detection and identification of these agricultural pests facilitate the possibility of eradication from newly invaded areas. They spread primarily as larvae in infested fruits carried in commerce or personal baggage. Identification of larval stages to species level is difficult but necessary to determine pest loads and their pathways into the USA. The main focus of this study is the New World genus, Anastrepha. Many of its constituent taxa are pests of major economic importance. This study is significant for national quarantine use, as morphological diagnostics to separate larvae of the various members remain poorly developed. Elongation factor 1 alpha sequences were amplified from Anastrepha fraterculus specimens collected from South America (Ecuador and Peru). Phylogenetic analysis was performed to characterize the Anastrepha fraterculus complex at a molecular level.

Keywords: anastrepha, diptera, elongation factor, fruit fly

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Authors: M. Sadeghi, H. Pezeshk, R. Tusserkani, A. Sharifi Zarchi, A. Malekpour, M. Foroughmand, S. Goliaei, M. Totonchi, N. Ansari–Pour

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The role and relative importance of intrinsic and extrinsic factors in the development of complex diseases such as cancer still remains a controversial issue. Determining the amount of variation explained by these factors needs experimental data and statistical models. These models are nevertheless based on the occurrence and accumulation of random mutational events during stem cell division, thus rendering cancer development a stochastic outcome. We demonstrate that not only individual genome sequencing is uninformative in determining cancer risk, but also assigning a unique genome sequence to any given individual (healthy or affected) is not meaningful. Current whole-genome sequencing approaches are therefore unlikely to realize the promise of personalized medicine. In conclusion, since genome sequence differs from cell to cell and changes over time, it seems that determining the risk factor of complex diseases based on genome sequence is somewhat unrealistic, and therefore, the resulting data are likely to be inherently uninformative.

Keywords: cancer risk, extrinsic factors, genome sequencing, intrinsic factors

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Authors: Ichiro Takahashi

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One conundrum that macroeconomic theory faces is to explain how an economy can revive from depression, in which the aggregate demand has fallen substantially below its productive capacity. This paper examines an autonomous stabilizing mechanism using an agent-based Wicksell-Keynes macroeconomic model. This paper focuses on the effects of the number of firms and the length of the gestation period for investment that are often assumed to be one in a mainstream macroeconomic model. The simulations found the virtual economy was highly unstable, or more precisely, collapsing when these parameters are fixed at one. This finding may even suggest us to question the legitimacy of these common assumptions. A perpetual decline in capital stock will eventually encourage investment if the capital stock is short-lived because an inactive investment will result in insufficient productive capacity. However, for an economy characterized by a roundabout production method, a gradual decline in productive capacity may not be able to fall below the aggregate demand that is also shrinking. Naturally, one would then ask if our economy cannot rely on an external stimulus such as population growth and technological progress to revive investment, what factors would provide such a buoyancy for stimulating investments? The current paper attempts to answer this question by employing the artificial macroeconomic model mentioned above. The baseline model has the following three features: (1) the multi-period gestation for investment, (2) a large number of heterogeneous firms, (3) demand-constrained firms. The instability is a consequence of the following dynamic interactions. (a) A multiple-period gestation period means that once a firm starts a new investment, it continues to invest over some subsequent periods. During these gestation periods, the excess demand created by the investing firm will spill over to ignite new investment of other firms that are supplying investment goods: the presence of multi-period gestation for investment provides a field for investment interactions. Conversely, the excess demand for investment goods tends to fade away before it develops into a full-fledged boom if the gestation period of investment is short. (b) A strong demand in the goods market tends to raise the price level, thereby lowering real wages. This reduction of real wages creates two opposing effects on the aggregate demand through the following two channels: (1) a reduction in the real labor income, and (2) an increase in the labor demand due to the principle of equality between the marginal labor productivity and real wage (referred as the Walrasian labor demand). If there is only a single firm, a lower real wage will increase its Walrasian labor demand, thereby an actual labor demand tends to be determined by the derived labor demand. Thus, the second positive effect would not work effectively. In contrast, for an economy with a large number of firms, Walrasian firms will increase employment. This interaction among heterogeneous firms is a key for stability. A single firm cannot expect the benefit of such an increased aggregate demand from other firms.

Keywords: agent-based macroeconomic model, business cycle, demand constraint, gestation period, representative agent model, stability

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Authors: Pablo Ampuero, Claudia Labarca

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The current research paper assesses how the narrative of Chilean businesspeople about China shapes a new Orientalism Analyses on the role of non-state actors in foreign policy that have hitherto theorized about Orientalism as a narrative of hegemonic power. Hence, it has been instrumental to the efforts of imperialist powers to justify their mission civilisatrice. However, such conceptualization can seldom explain new complexities of international interactions at the height of globalization. Hence, we assessed the case of Chile, a small Latin American country, and its relationship with China, its largest trading partner. Through a discourse analysis of interviews with Chilean businesspeople engaged in the Chinese market, we could determine that Chile is building an Orientalist image of China. This new business Orientalism reinforces a relation of alterity based on commercial opportunities, traditional values, and natural dispositions. Hence, the perception of the Chinese Other amongst Chilean business people frames a new set of representations as part of the essentially commercial nature of current bilateral relations. It differs from previous frames, such as the racial bias frame of the early 20^th century, or the anti-communist frame in reaction to Mao’s leadership. As in every narrative of alterity, there is not only a construction of the Other but also a definition of the Self. Consequently, this analysis constitutes a relevant case of the role of non-state actors in asymmetrical bilateral relations, where the non-state actors of the minor power build and act upon an Orientalist frame, which is not representative of its national status in the relation. This study emerges as a contribution on the relation amongst non-state actors in asymmetrical relations, where the smaller power’s business class acts on a negative prejudice of its interactions with its counterpart. The research builds upon the constructivist approach to international relations, linking the idea of Nation Branding with Orientalism in the case of Chile-China relations.

Keywords: new business Orientalism, small power, framing, Chile-China relations

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Authors: Ashish Agarwal, Vaibhav Singh

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Harmful emissions from oil and gas processing facilities have long remained a matter of concern for governments and environmentalists throughout the world. This paper analyses Oil and Natural Gas Corporation (ONGC) gas processing plant in Hazira, Gujarat, India. It is the largest gas-processing complex in the country designed to process 41MMSCMD sour natural gas & associated sour condensate. The complex, sprawling over an area of approximate 705 hectares is the mother plant for almost all industries at Hazira and enroute Hazira Bijapur Jagdishpur pipeline. Various sources of pollution from each unit starting from Gas Terminal to Dew Point Depression unit and Caustic Wash unit along the processing chain were examined with the help of different emission data obtained from ONGC. Pollution discharged to the environment was classified into Water, Air, Hazardous Waste and Solid (Non-Hazardous) Waste so as to analyze each one of them efficiently. To protect air environment, Sulphur recovery unit along with automatic ambient air quality monitoring stations, automatic stack monitoring stations among numerous practices were adopted. To protect water environment different effluent treatment plants were used with due emphasis on aquaculture of the nearby area. Hazira plant has obtained the authorization for handling and disposal of five types of hazardous waste. Most of the hazardous waste were sold to authorized recyclers and the rest was given to Gujarat Pollution Control Board authorized vendors. Non-Hazardous waste was also handled with an overall objective of zero negative impact on the environment. The effect of methods adopted is evident from emission data of the plant which was found to be well under Gujarat Pollution Control Board limits.

Keywords: sulphur recovery unit, effluent treatment plant, hazardous waste, sour gas

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Authors: Heba M. Saad Eldien, Ola Abdel-Tawab Hussein, Ahmed Yassein Nassar

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Background: Indomethacin is a non-steroidal anti inflammatory drug. Indomethacin induces an injury to gastrointestinal mucosa in experimental animals and humans and their use is associated with a significant risk of hemorrhage, erosions and perforation of both gastric and intestinal ulcers. The anti-inflammatory action of copper complexes is an important activity of their anti-ulcer effect achieved by their intermediary role as a transport form of copper that allow activation of the several copper-dependent enzymes. Therefore, several copper complexes were synthesized and investigated as promising alternative anti-ulcer therapy. Aim of the work: The purpose of this study was to evaluate a copper chelating complex consisting of egg albumin and copper as one of the copper peptides that can be used as anti-inflammatory agent and effective in ameliorates the hazards of the indomethacin on the histological structure of the fundus of the stomach that could be added to raise the efficacy of the currently used simple and cheap gastric anti-inflammatory drug mucogel. Material &methods: This study was carried out on 40 adult male albino rats,divided equally into 4 groups;Group I(control group) received distilled water,Group II(indomethacin treated group) received (25 mg/kg body weight, oral intubation) once, Group III (mucogel treated group)2 mL/rat once daily, oral incubation, Group IV(copper complex group) 1 mL /rat of 30 gm of copper albumin complex was mixed uniformly with mucogel to 100 mL. Treatment has been started six hour after Induction of Ulcers and continued till the 3rd day. The animals sacrificed and was processed for light, transmission electron microscopy(TEM) and immunostaining for inducible nitric oxide synthase(iNOS). Results: Fundic mucosa of group II, showed exfoliation of epithelial cells lining the gland, discontinuity of surface epithelial cells (ulcer formation), vacuolation and detachment of cells, eosinophilic infiltration and congestion of blood vessels in the lamina propria and submucosa. There was thickening and disarrangement of mucosa, weak positive reaction for PAS and marked increase in the collagen fibers lamina propria and the submucosa of the fundus. TEM revealed degeneration of cheif and parietal cells.Marked increase positive reactive of iNOS in all cells of the fundic gland. Group III showed reconstruction of gastric gland with cystic dilatation and vacuolation, moderate decrease of collagen fibers, reduced the intensity of iNOS while in Group IV healthy mucosa with normal surface lining epithelium and fundic glands, strong positive reaction for PAS, marked decrease of collagen fibers and positive reaction for iNOS. TEM revealed regeneration of cheif and parietal cells. Conclusion: Co treatment of copper-albumin complex seems to be useful for gastric ulcer treatment and ameliorates most of hazards of indomethacin.

Keywords: copper complex, gastric ulcer, indomethacin, rat

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Authors: Ji Un Shin, Wei Mao, Hyuk Sang Yoo

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Electrospinning is a versatile tool for fabricating nano-structured polymeric materials. Gelatin hydrogels are considered to be a good material for cell cultivation because of high water swellability as well as good biocompatibility. Three-dimensional (3-D) cell cultivation is a desirable method of cell cultivation for preparing tissues and organs because cell-to-cell interactions or cell-to-matrix interactions can be much enhanced through this approach. For this reason, hydrogels were widely employed as tissue scaffolds because they can support cultivating cells and tissue in multi-dimensions. Major disadvantages of hydrogel-based cell cultivation include low mechanical properties, lack of topography, which should be enhanced for successful tissue engineering. Herein we surface-immobilized gelatin on the surface of nanofibrous matrix for 3-D cell cultivation in topographical cues added environments. Electrospun nanofibers were electrospun with injection of poly(caprolactone) through a single nozzle syringe. Electrospun meshes were then chopped up with a high speed grinder to fine powders. This was hydrolyzed in optimized concentration of sodium hydroxide solution from 1 to 6 hours and harvested by centrifugation. The freeze-dried powders were examined by scanning electron microscopy (SEM) for revealing the morphology and fibrilar shaped with a length of ca. 20um was observed. This was subsequently immersed in gelatin solution for surface-coating of gelatin, where the process repeated up to 10 times for obtaining desirable coating of gelatin on the surface. Gelatin-coated nanofibrils showed high waterswellability in comparison to the unmodified nanofibrils, and this enabled good dispersion properties of the modified nanofibrils in aqueous phase. The degree of water-swellability was increased as the coating numbers of gelatin increased, however, it did not any meaning result after 10 times of gelatin coating process. Thus, by adjusting the gelatin coating times, we could successfully control the degree of hydrophilicity and water-swellability of nanofibrils.

Keywords: nano, fiber, cell, tissue

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Authors: Chatelier Charlene, Oyegoke Adekunle, Ajayi Saheed, Jeffries Andrew

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This study seeks to understand Schedule Risk Assessments as a priori for better performance whilst exploring the strategies employed to deliver complex projects like the New Polar research ship. This high-profile vessel was offered to Natural Environment Research Council and British Antarctic Survey (BAS) by Cammell Laird Shipbuilders. The Research Ship was designed to support science in extreme environments, with the expectancy to provide a wide range of specialist scientific facilities, instruments, and laboratories to conduct research over multiple disciplines. Aim: The focus is to understand the allocation and management of schedule risk on such a Major Project. Hypothesising that "effective management of schedule risk management" could be the most critical factor in determining whether the intended benefits mentioned are delivered within time and cost constraints. Objective 1: Firstly, the study seeks to understand the allocation and management of schedule risk in Major Projects. Objective 2: Secondly, it explores "effective management of schedule risk management" as the most critical factor determining the delivery of intended benefits. Methodology: This study takes a retrospective review of schedule risk management and how it influences project performance using a case study approach for the RRS (Royal Research Ship) Sir David Attenborough. Research Contribution: The outcomes of this study will contribute to a better understanding of project performance whilst building on its under-researched relationship to schedule risk management for complex projects. The outcomes of this paper will guide further research on project performance and enable the understanding of how risk-based estimates over time impact the overall risk management of the project.

Keywords: complexity, major projects, performance management, schedule risk management, uncertainty

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Authors: Zhang Cong, Cai Runlin, Jia Fengjiao

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The evolution of the urban agglomeration spatial structure requires strong support of the inter-city traffic system. And the inter-city traffic system can not only meet the demand of the urban agglomeration transportation but also guide the economic development. To correctly understand the relationship between inter-city traffic planning and urban agglomeration can help the urban agglomeration coordinated developing with the inter-city traffic system. The Yangtze River Delta is one of the most representative urban agglomerations in China with strong economic vitality, high city levels, diversified urban space form, and improved transport infrastructure. With the promotion of industrial division in the Yangtze River Delta and the regional travel facilitation brought by inter-city traffic, the urban agglomeration is characterized by highly increasing of inter-city transportation demand, the urbanization of regional traffic, adjacent regional transportation links breaking administrative boundaries, the networked channels and so on. Therefore, the development of inter-city traffic system presents new trends and challenges. This paper studies the interactions between inter-city traffic system and regional economic growth, regional factor flow, and regional spatial structure evolution in the Yangtze River Delta from two dimensions of time and space. On this basis, the adaptability of inter-city traffic development mode and urban agglomeration space structure is analyzed. First of all, the coordination between urban agglomeration planning and inter-city traffic planning is judged from the planning level. Secondly, the coordination between inter-city traffic elements and industries and population distributions is judged from the perspective of space. Finally, the coordination of the cross-regional planning and construction of inter-city traffic system is judged. The conclusions can provide an empirical reference for intercity traffic planning in Yangtze River Delta region and other urban agglomerations, and it is also of great significance to optimize the allocation of urban agglomerations and the overall operational efficiency.

Keywords: evolution, interaction, inter-city traffic system, spatial structure

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Authors: Meziane Belkacem

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We aim at converting the original 3D Lorenz-Haken equations, which describe laser dynamics –in terms of self-pulsing and chaos- into 2-second-order differential equations, out of which we extract the so far missing mathematics and corroborations with respect to nonlinear interactions. Leaning on basic trigonometry, we pull out important outcomes; a fundamental result attributes chaos to forbidden periodic solutions inside some precisely delimited region of the control parameter space that governs the bewildering dynamics.

Keywords: Physics, optics, nonlinear dynamics, chaos

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Authors: Denise Muro

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Conflict in Syria, producing over 11 million displaced persons, has incited global attention to displacement. Although neighboring countries have borne the largest part of the displacement burden, due to the influx of refugees into Europe, the so-called ‘refugee crisis’ is taking place on two fronts: Syria’s neighboring countries, with millions of refugees, and Europe, a destination goal for so many that European states face unprecedented challenges. With increasing attention to displacement, forcibly displaced persons are consistently portrayed as either un-agentic victims, or as dangerous free agents. Recognizing that these dominant portrayals involve discourses of power and inequality, this research investigates the extent to which this victim-agent dichotomy affects refugees and organizations that work closely with them during initial integration processes in Berlin, Germany. The research measures initial integration based on German policy measures regarding integration juxtaposed with the way refugees and those who work with them understand integration. Additionally, the study examines day-to-day interactions of refugees in Germany as a way to gauge social integration in a bottom-up approach. This study involved a discourse analysis of portrayals of refugees and participant observation and interviews with refugees and those who work closely with them, which took place during fieldwork in Berlin in the summer of 2016. Germany is unique regarding their migration history and lack of successful integration, in part due to the persistent refrain, ‘Wir sind kein einwanderungsland’ (‘We are not an immigration country’). Still, their accepted asylum seeker population has grown exponentially in the past few years. Findings suggest that the victim-agent dichotomy is present and impactful in the process of refugees entering and integrating into Germany. Integration is hindered due to refugees either being patronized or criminalized to such an extent that, despite being constantly told that they must integrate, they cannot become part of German society.

Keywords: discourse analysis, Germany, integration, refugee crisis

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Authors: Jatinder Kumar, Ajay Bansal

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Simulation of a photocatalytic reactor helps in understanding the complex behavior of the photocatalytic degradation. Simulation also aids the designing and optimization of the photocatalytic reactor. Lack of simulation strategies is a huge hindrance in the commercialization of the photocatalytic technology. With the increased performance of computational resources, and development of simulation software, computational fluid dynamics (CFD) is becoming an affordable engineering tool to simulate and optimize reactor designs. In the present paper, a CFD (Computational fluid dynamics) model for simulating the performance of an immobilized-titanium dioxide based annular photocatalytic reactor was developed. The computational model integrates hydrodynamics, species mass transport, and chemical reaction kinetics using a commercial CFD code Fluent 6.3.26. The CFD model was based on the intrinsic kinetic parameters determined experimentally in a perfectly mixed batch reactor. Rhodamine B, a complex organic compound, was selected as a test pollutant for photocatalytic degradation. It was observed that CFD could become a valuable tool to understand and improve the photocatalytic systems.

Keywords: simulation, computational fluid dynamics (CFD), annular photocatalytic reactor, titanium dioxide

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Authors: Qingjin Liu, Jinpeng Niu, Kangjia Chen, Jiao Li, Huafu Chen, Wei Liao

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Functional connectomics is essential in cognitive science and neuropsychiatry, offering insights into the brain's complex network structures and dynamic interactions. Although neuroimaging has uncovered functional connectivity issues in Major Depressive Disorder (MDD) patients, the dynamic shifts in connectome topology and their link to gene expression are yet to be fully understood. To explore the differences in dynamic connectome topology between MDD patients and healthy individuals, we conducted an extensive analysis of resting-state functional magnetic resonance imaging (fMRI) data from 434 participants (226 MDD patients and 208 controls). We used multilayer network models to evaluate brain module dynamics and examined the association between whole-brain gene expression and dynamic module variability in MDD using publicly available transcriptomic data. Our findings revealed that compared to healthy individuals, MDD patients showed lower global mean values and higher standard deviations, indicating unstable patterns and increased regional differentiation. Notably, MDD patients exhibited more frequent module switching, primarily within the executive control network (ECN), particularly in the left dorsolateral prefrontal cortex and right fronto-insular regions, whereas the default mode network (DMN), including the superior frontal gyrus, temporal lobe, and right medial prefrontal cortex, displayed lower variability. These brain dynamics predicted the severity of depressive symptoms. Analyzing human brain gene expression data, we found that the spatial distribution of MDD-related gene expression correlated with dynamic module differences. Cell type-specific gene analyses identified oligodendrocytes (OPCs) as major contributors to the transcriptional relationships underlying module variability in MDD. To the best of our knowledge, this is the first comprehensive description of altered brain module dynamics in MDD patients linked to depressive symptom severity and changes in whole-brain gene expression profiles.

Keywords: major depressive disorder, module dynamics, magnetic resonance imaging, transcriptomic

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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: G. Alex Ambrose, Melissa Paulsen, Abrar Fitwi, Masud Akbari

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In 2016, a U.S. business college was awarded a sub grant to work with FHI360, a nonprofit human development organization, to support a university in Afghanistan funded by the State Department’s U.S. Agency for International Development (USAID). A newly designed Master’s Degree in Finance and Accounting is being implemented to support Afghanistan’s goal of 20% females in higher education and industry by 2020 and to use finance and accounting international standards to attract capital investment for economic development. This paper will present a case study to describe the co-construction of an approach to an International Flipped Faculty Development Model grounded in blended learning theory. Like education in general, faculty development is also evolving from the traditional face to face environment and interactions to the fully online and now to a best of both blends. Flipped faculty development is both a means and a model for careful integration of the strengths of the synchronous and asynchronous dynamics and technologies with the combination of intentional sequencing to pre-online interactions that prepares and enhances the face to face faculty development and mentorship residencies with follow-up post-online support. Initial benefits from this model include giving the Afghan faculty an opportunity to experience and apply modern teaching and learning strategies with technology in their own classroom. Furthermore, beyond the technological and pedagogical affordances, the reciprocal benefits gained from the mentor-mentee, face-to-face relationship will be explored. Evidence to support this model includes: empirical findings from pre- and post-Faculty Mentor/ Mentee survey results, Faculty Mentorship group debriefs, Faculty Mentorship contact logs, and student early/end of semester feedback. In addition to presenting and evaluating this model, practical challenges and recommendations for replicating international flipped faculty development partnerships will be provided.

Keywords: educational development, faculty development, international development, flipped learning

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Authors: Fabio Marson, Revital Naor-Ziv, Patrizio Paoletti, Joseph Glicksohn, Filippo Carducci, Tal Dotan Ben-Soussan

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According to embodied cognition theories, higher-order cognitive functions and complex behaviors seems to be affected by bodily states. For example, the polyvagal theory suggests that the human autonomic nervous system evolved to support social interactions. Accordingly, integration and perception of information related to the physiological state arising from the peripherical nervous system (i.e., interoception) play a role in the regulation of social interaction by modulating emotional responses and prosocial behaviors. Moreover, recent studies showed that interoception is involved in the representations of conceptual knowledge, suggesting that the bodily information carried by the interoceptive system provides a perceptual basis for the embodiment of abstract concepts, especially those related to social and emotional domains. However, to the best of our knowledge, no studies explored the relationship between interoception, prosocial behaviors, and conceptual representations. Considering the privileged position of interoception in mediating higher-order cognition and social interaction, we designed a cross-cultural study to explore the relationship between interoception, the sensitivity of bodily functions, and empathy. We recruited Italian, English, and Hebrew participants, and we asked them to fill in a questionnaire about empathy (Empathy Quotient), a questionnaire about bodily perception (Body Perception Questionnaire), and to rate different concrete and abstract concepts for the extent such concepts can be experienced through vision, hearing, taste, smell, touch, and interoception. We observed that in all languages, interoception ratings for abstract concepts were greater than for concrete concepts. Importantly, interoception ratings for abstract concepts were positively correlated with empathy and sensitivity of bodily functions. Our results suggest that participants with higher empathy and sensitivity of bodily functions show also a greater embodiment of abstract concepts in interoception, providing further evidence for the importance of the interoceptive system in regulating prosocial behaviors and integrating conceptual representations.

Keywords: conceptual representations, embodiment, empathy, empathy quotient, interoception, prosocial behaviors

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Authors: Diana Larisa Vladoiu, Vasile Ostafe, Adriana Isvoran

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Molecular docking calculations reveal that pesticides provide favorable interactions with the bacterial chitinases. Pesticides interact with both hydrophilic and aromatic residues involved in the active site of the enzymes, their positions partially overlapping the substrate and the inhibitors locations. Molecular docking outcomes, in correlation with experimental literature data, suggest that the pesticides may be degraded or having an inhibitor effect on the activity of these enzymes, depending of the application dose and rate.

Keywords: chitinases, inhibition, molecular docking, pesticides

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Authors: Armin Bodaghkhani, Bruce Colbourne, Yuri S. Muzychka

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The process of spray-cloud formation and flow kinematics produced from breaking wave impact on vertical and slant lab-scale bow-shaped models were experimentally investigated. Bubble Image Velocimetry (BIV) and Image Processing (IP) techniques were applied to study the various types of wave-model impacts. Different wave characteristics were generated in a tow tank to investigate the effects of wave characteristics, such as wave phase velocity, wave steepness on droplet velocities, and behavior of the process of spray cloud formation. The phase ensemble-averaged vertical velocity and turbulent intensity were computed. A high-speed camera and diffused LED backlights were utilized to capture images for further post processing. Various pressure sensors and capacitive wave probes were used to measure the wave impact pressure and the free surface profile at different locations of the model and wave-tank, respectively. Droplet sizes and velocities were measured using BIV and IP techniques to trace bubbles and droplets in order to measure their velocities and sizes by correlating the texture in these images. The impact pressure and droplet size distributions were compared to several previously experimental models, and satisfactory agreements were achieved. The distribution of droplets in front of both models are demonstrated. Due to the highly transient process of spray formation, the drag coefficient for several stages of this transient displacement for various droplet size ranges and different Reynolds number were calculated based on the ensemble average method. From the experimental results, the slant model produces less spray in comparison with the vertical model, and the droplet velocities generated from the wave impact with the slant model have a lower velocity as compared with the vertical model.

Keywords: spray charachteristics, droplet size and velocity, wave-body interactions, bubble image velocimetry, image processing

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Authors: Ketaki D. Belsare, Nicholas F. Polizzi, Lior Shtayer, William F. DeGrado

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Nature utilizes metalloproteins to perform chemical transformations with activities and selectivities that have long been the inspiration for design principles in synthetic and biological systems. The chemical reactivities of metalloproteins are directly linked to local environment effects produced by the protein matrix around the metal cofactor. A complete understanding of how the protein matrix provides these interactions would allow for the design of functional metalloproteins. The de novo computational design of proteins have been successfully used in design of active sites that bind metals like di-iron, zinc, copper containing cofactors; however, precisely designing active sites that can bind small molecule ligands (e.g., substrates) along with metal cofactors is still a challenge in the field. The de novo computational design of a functional metalloprotein that contains a purposefully designed substrate binding site would allow for precise control of chemical function and reactivity. Our research strategy seeks to elucidate the design features necessary to bind the cofactor protoporphyrin IX (hemin) in close proximity to a substrate binding pocket in a four helix bundle. First- and second-shell interactions are computationally designed to control orientation, electronic structure, and reaction pathway of the cofactor and substrate. The design began with a parameterized helical backbone that positioned a single histidine residue (as an axial ligand) to receive a second-shell H-bond from a Threonine on the neighboring helix. The metallo-cofactor, hemin was then manually placed in the binding site. A structural feature, pi-bulge was introduced to give substrate access to the protoporphyrin IX. These de novo metalloproteins are currently being tested for their activity towards hydroxylation and epoxidation. The de novo designed protein shows hydroxylation of aniline to 4-aminophenol. This study will help provide structural information of utmost importance in understanding de novo computational design variables impacting the functional activities of a protein.

Keywords: metalloproteins, protein design, de novo protein, biocatalysis

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Authors: Chandan Kumar

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Background and Context: Population growth and rapid urbanization resulted nearly 2 Lacs migrants along with families moving to Delhi each year in search of jobs. Most of these poor migrant families end up living in slums and constitute an estimated population of 1.87 lacs every year. Further, more than half (52 per cent) of Delhi’s population resides in places such as unauthorized and resettled colonies. Slum population is fully dependent on public toilet to defecate. In Public toilets, manholes either connected with Sewer line or septic tank. Septic tank connected public toilet faces major challenges to dispose of waste water. They have to dispose of waste water in outside open drain and waste water struck out side of public toilet complex and near to the slum area. As a result, outbreak diseases such as Malaria, Dengue and Chikungunya in slum area due to stagnated waste water. Intervention and Innovation took place by Save the Children in 21 Public Toilet Complexes of South Delhi and North Delhi. These public toilet complexes were facing same waste water disposal problem. They were disposing of minimum 1800 liters waste water every day in open drain. Which caused stagnated water-borne diseases among the nearest community. Construction of Soak Well: Construction of soak well in urban context was an innovative approach to minimizing the problem of waste water management and increased water table of existing borewell in toilet complex. This technique made solution in Ground water recharging system, and additional water was utilized in vegetable gardening within the complex premises. Soak well had constructed with multiple filter media with inlet and safeguarding bed on surrounding surface. After construction, soak well started exhausting 2000 liters of waste water to raise ground water level through different filter media. Finally, we brought a change in the communities by constructing soak well and with zero maintenance system. These Public Toilet Complexes were empowered by safe disposing waste water mechanism and reduced stagnated water-borne diseases.

Keywords: diseases, ground water recharging system, soak well, toilet complex, waste water

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Authors: Faezeh Eslamian, Zhiming Qi, Michael J. Tate

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Phosphorus losses from agricultural fields through leaching is one of the main contributors to eutrophication of lakes in Quebec as well as North America. The main objective of this study is to evaluate the application of high calcium hydrated lime as a soil amendment in reducing the subsurface transport of phosphorus to water bodies by studying the interactions between phosphorus leaching and lime application in three common agricultural soil textures (sandy loam, loam and clay loam) in Quebec. For this purpose, 6 intact soil columns of 10 cm diameter and 20 cm deep were taken from each of the three different soil textured agricultural fields. Lime (high calcium hydrated lime) was applied to the top 5 cm of half of the intact soil columns while the rest were left as controls. The columns were leached with artificial rainwater in-consecutively at a rate of 3 mm h-1 over a 90-day period. The total amount of water added was equal to the average total rainfall of the region in fall. The leachate samples were collected daily and analyzed for dissolved reactive phosphorus, total dissolved phosphorus, total phosphorus, pH, electrical conductivity, calcium, magnesium, potassium and iron. The results showed that lime was able to significantly reduce dissolved reactive phosphorus concentrations in the leachates by 70 and 40 percent in sandy loam and loam soil columns, respectively, while phosphorus concentration in the clay loam soil leachates were increased by 40 percent. The calcium in lime has P-binding capabilities. Soil chemical properties in sandy and loamy soils can affect phosphorus leaching, whereas, transport mechanisms in clay soils with macropores dominate phosphorus leaching behaviors. The presence of preferential pathways and cracks in the clay soil columns has led to a quick transport of phosphorus through the soil and the less contact time with the soil matrix, therefore, causing less opportunity for P sorption and larger P release. Application of lime to agricultural fields can be considered as a promising measure in mitigating phosphorus loss from sandy loam and loam soils.

Keywords: leaching, lime, phosphorus, soil texture

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Authors: А. I. Dovgyalo, S. O. Nekrasova, D. V. Sarmin, A. A. Shimanov, D. A. Uglanov

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Usually liquefied natural gas (LNG) gasification is performed due to atmospheric heat. In order to produce a liquefied gas a sufficient amount of energy is to be consumed (about 1 kW∙h for 1 kg of LNG). This study offers a number of solutions, allowing using a cold energy of LNG. In this paper it is evaluated the application turbines installed behind the evaporator in LNG complex due to its work additional energy can be obtained and then converted into electricity. At the LNG consumption of G=1000kg/h the expansion work capacity of about 10 kW can be reached. Herewith-open Rankine cycle is realized, where a low capacity cryo-pump (about 500W) performs its normal function, providing the cycle pressure. Additionally discussed an application of Stirling engine within the LNG complex also gives a possibility to realize cold energy. Considering the fact, that efficiency coefficient of Stirling engine reaches 50 %, LNG consumption of G=1000 kg/h may result in getting a capacity of about 142 kW of such a thermal machine. The capacity of the pump, required to compensate pressure losses when LNG passes through the hydraulic channel, will make 500 W. Apart from the above-mentioned converters, it can be proposed to use thermoelectric generating packages (TGP), which are widely used now. At present, the modern thermoelectric generator line provides availability of electric capacity with coefficient of efficiency up to 15%. In the proposed complex, it is suggested to install the thermoelectric generator on the evaporator surface is such a way, that the cold end is contacted with the evaporator’s surface, and the hot one – with the atmosphere. At the LNG consumption of G=1000 kgг/h and specified coefficient of efficiency the capacity of the heat flow Qh will make about 32 kW. The derivable net electric power will be P=4,2 kW, and the number of packages will amount to about 104 pieces. The carried out calculations demonstrate the research perceptiveness in this field of propulsion plant development, as well as allow realizing the energy saving potential with the use of liquefied natural gas and other cryogenics technologies.

Keywords: cold energy, gasification, liquefied natural gas, electricity

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Authors: V. Sobotková, B. Šarapatka, M. Dumbrovský, J. Uhrová, M. Bednář

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The paper deals with the influence of implemented conservation measures on the quality of surface water resources. Recently, a new process of complex land consolidation in the Czech Republic has provided a unique opportunity to improve the quality of the environment and sustainability of crop production by means of better soil and water conservation. The most important degradation factor in our study area in the Hubenov drinking water reservoir catchment basin was water erosion together with loss of organic matter. Hubenov Reservoir water resources were monitored for twenty years (1990–2010) to collect water quality data for nitrate nitrogen (N-NO3-), total P, and undissolved substances. Results obtained from measurements taken before and after land consolidation indicated a decrease in the linear trend of N-NO3- and total P concentrations, this was achieved through implementation of conservation measures limiting soil degradation in the Hubenov reservoir catchment area.

Keywords: complex land consolidation, degradation, land use, soil and water conservation, surface water resources

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Authors: Victor E. Lopez, L. Dale Thomas

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As engineered systems become more complex, the difficulty associated with predicting, developing, and operating engineered systems also increases, resulting in increased costs, failure rates, and unexpected consequences. Successfully managing the complexity of the system should reduce these negative consequences. The study of complexity in the context of engineering development has suffered due to the ambiguity of the nature of complexity, what makes a system complex and how complexity translates to real world engineering attributes and consequences. This paper argues that the use of an ontology of engineering design complexity would i) improve the clarity of the research being performed by allowing researchers to use a common conceptualization of complexity, with more precise terminology, and ii) elucidate the connections between certain types of complexity and their consequences for system development. The ontology comprises concepts of complexity found in the literature and the different relations that exists between them. The ontology maps different complexity concepts such as structural complexity, creation complexity, and information entropy, and then relates the to system aspects such as interfaces, development effort, and modularity. The ontology is represented using the Web Ontology Language (OWL). This paper presents the current status of the ontology of engineering design complexity, the main challenges encountered, and the future plans for the ontology.

Keywords: design complexity, ontology, design effort, complexity ontology

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Authors: Sami Aboujafar

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Oil recovery in petroleum reservoirs is greatly affected by fluid-rock and fluid-fluid interactions. These interactions directly control rock wettability, capillary pressure and relative permeability curves. Laboratory core-floods and centrifuge experiments were conducted on sandstone and carbonate cores to study the effect of low and high brine salinity and viscosity and oil viscosity on residual saturations and relative permeability. Drainage and imbibition relative permeability in two phase system were measured, refined lab oils with different viscosities, heavy and light, and several brine salinities were used. Sensitivity analysis with different values for the salinity and viscosity of the fluids,, oil and water, were done to investigate the effect of these properties on water/oil relative permeability, residual oil saturation and oil recovery. Experiments were conducted on core material from viscous/heavy and light oil fields. History matching core flood simulator was used to study how the relative permeability curves and end point saturations were affected by different fluid properties using several correlations. Results were compared with field data and literature data. The results indicate that there is a correlation between the oil viscosity and/or brine salinity and residual oil saturation and water relative permeability end point. Increasing oil viscosity reduces the Krw@Sor and increases Sor. The remaining oil saturation from laboratory measurements might be too high due to experimental procedures, capillary end effect and early termination of the experiment, especially when using heavy/viscous oil. Similarly the Krw@Sor may be too low. The effect of wettability on the observed results is also discussed. A consistent relationship has been drawn between the fluid parameters, water/oil relative permeability and residual saturations, and a descriptor may be derived to define different flow behaviors. The results of this work will have application to producing fields and the methodologies developed could have wider application to sandstone and carbonate reservoirs worldwide.

Keywords: history matching core flood simulator, oil recovery, relative permeability, residual saturations

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Authors: Aamir Shahzad, Mao-Gang He

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Currently, dusty plasmas motivated the researchers' widespread interest. Since the last two decades, substantial efforts have been made by the scientific and technological community to investigate the transport properties and their nonlinear behavior of three-dimensional and two-dimensional nonideal complex (dusty plasma) liquids (NICDPLs). Different calculations have been made to sustain and utilize strongly coupled NICDPLs because of their remarkable scientific and industrial applications. Understanding of the thermophysical properties of complex liquids under various conditions is of practical interest in the field of science and technology. The determination of thermal conductivity is also a demanding question for thermophysical researchers, due to some reasons; very few results are offered for this significant property. Lack of information of the thermal conductivity of dense and complex liquids at different parameters related to the industrial developments is a major barrier to quantitative knowledge of the heat flux flow from one medium to another medium or surface. The exact numerical investigation of transport properties of complex liquids is a fundamental research task in the field of thermophysics, as various transport data are closely related with the setup and confirmation of equations of state. A reliable knowledge of transport data is also important for an optimized design of processes and apparatus in various engineering and science fields (thermoelectric devices), and, in particular, the provision of precise data for the parameters of heat, mass, and momentum transport is required. One of the promising computational techniques, the homogenous nonequilibrium molecular dynamics (HNEMD) simulation, is over viewed with a special importance on the application to transport problems of complex liquids. This proposed work is particularly motivated by the FIRST TIME to modify the problem of heat conduction equations leads to polynomial velocity and temperature profiles algorithm for the investigation of transport properties with their nonlinear behaviors in the NICDPLs. The aim of proposed work is to implement a NEMDS algorithm (Poiseuille flow) and to delve the understanding of thermal conductivity behaviors in Yukawa liquids. The Yukawa system is equilibrated through the Gaussian thermostat in order to maintain the constant system temperature (canonical ensemble ≡ NVT)). The output steps will be developed between 3.0×105/ωp and 1.5×105/ωp simulation time steps for the computation of λ data. The HNEMD algorithm shows that the thermal conductivity is dependent on plasma parameters and the minimum value of lmin shifts toward higher G with an increase in k, as expected. New investigations give more reliable simulated data for the plasma conductivity than earlier known simulation data and generally the plasma λ0 by 2%-20%, depending on Γ and κ. It has been shown that the obtained results at normalized force field are in satisfactory agreement with various earlier simulation results. This algorithm shows that the new technique provides more accurate results with fast convergence and small size effects over a wide range of plasma states.

Keywords: molecular dynamics simulation, thermal conductivity, nonideal complex plasma, Poiseuille flow

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Authors: Younis Jabarzadeh, Rahim Sarvari, Negar Ahmadi Alghalandis

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Entrepreneurship at both individual and organizational level is one of the most driving forces in economic development and leads to growth and competition, job generation and social development. Especially in developing countries, the role of entrepreneurship in economic and social prosperity is more emphasized. But the effect of global economic development on the environment is undeniable, especially in negative ways, and there is a need to rethink current business models and the way entrepreneurs act to introduce new businesses to address and embed environmental issues in order to achieve sustainable development. In this paper, green or sustainable entrepreneurship is addressed in Iran to identify challenges and barriers entrepreneurs in the economic and social sectors face in developing green business solutions. Sustainable or green entrepreneurship has been gaining interest among scholars in recent years and addressing its challenges and barriers need much more attention to fill the gap in the literature and facilitate the way those entrepreneurs are pursuing. This research comprised of two main phases: qualitative and quantitative. At qualitative phase, after a thorough literature review, fuzzy Delphi method is utilized to verify those challenges and barriers by gathering a panel of experts and surveying them. In this phase, several other contextually related factors were added to the list of identified barriers and challenges mentioned in the literature. Then, at the quantitative phase, Interpretive Structural Modeling is applied to construct a network of interactions among those barriers identified at the previous phase. Again, a panel of subject matter experts comprised of academic and industry experts was surveyed. The results of this study can be used by policymakers in both the public and industry sector, to introduce more systematic solutions to eliminate those barriers and help entrepreneurs overcome challenges of sustainable entrepreneurship. It also contributes to the literature as the first research in this type which deals with the barriers of sustainable entrepreneurship and explores their interaction.

Keywords: green entrepreneurship, barriers, fuzzy Delphi method, interpretive structural modeling

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Authors: Aklilu Getahun Sulito

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Land Use and Land Cover change dynamics is a result of complex interactions betweenseveral bio- physical and socio-economic conditions. The impacts of the landcoverchange on stream flow and sediment yield were analyzed statistically usingthehydrological model, SWAT. Genale Dawa Dam III watershed is highly af ectedbydeforestation, over grazing, and agricultural land expansion. This study was aimedusingSWAT model for the assessment of impacts of land use land cover change on sediment yield, evaluating stream flow on wet &dry seasons and spatial distribution sediment yieldfrom sub-basins of the Genale Dawa Dam III watershed. Land use land cover maps(LULC) of 2000, 2008 and 2016 were used with same corresponding climate data. During the study period most parts of the forest, dense forest evergreen and grass landchanged to cultivated land. The cultivated land increased by 26.2%but forest land, forest evergreen lands and grass lands decreased by 21.33%, 11.59 % and 7.28 %respectively, following that the mean annual sediment yield of watershed increased by 7.37ton/haover16 years period (2000 – 2016). The analysis of stream flow for wet and dry seasonsshowed that the steam flow increased by 25.5% during wet season, but decreasedby29.6% in the dry season. The result an average annual spatial distribution of sediment yield increased by 7.73ton/ha yr -1 from (2000_2016). The calibration results for bothstream flow and sediment yield showed good agreement between observed and simulateddata with the coef icient of determination of 0.87 and 0.84, Nash-Sutclif e ef iciencyequality to 0.83 and 0.78 and percentage bias of -7.39% and -10.90%respectively. Andthe result for validation for both stream flow and sediment showed good result withCoef icient of determination equality to 0.83 and 0.80, Nash-Sutclif e ef iciency of 0.78and 0.75 and percentage bias of 7.09% and 3.95%. The result obtained fromthe model based on the above method was the mean annual sediment load at Genale DawaDamIIIwatershed increase from 2000 to 2016 for the reason that of the land uses change. Sotouse the Genale Dawa Dam III the land use management practices are neededinthefuture to prevent further increase of sediment yield of the watershed.

Keywords: Genale Dawa Dam III watershed, land use land cover change, SWAT, spatial distribution, sediment yield, stream flow

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