Search results for: molecular evolution

Authors: A. I. Khalafalla, K. A. Al-Busada, I. M. El-Sabagh

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Pox and pox-like diseases of camels are a group of exanthematous skin conditions that have become increasingly important economically. They may be caused by three distinct viruses: camelpox virus (CMPV), camel contagious ecthyma virus (CCEV) and camel papillomavirus (CAPV). These diseases are difficult to differentiate based on clinical presentation in disease outbreaks. Molecular methods such as PCR targeting species-specific genes have been developed and used to identify CMPV and CCEV, but not simultaneously in a single tube. Recently, multiplex PCR has gained reputation as a convenient diagnostic method with cost- and time–saving benefits. In the present communication, we describe the development, optimization and validation a multiplex PCR assays able to detect simultaneously the genome of the three viruses in one single test allowing for rapid and efficient molecular diagnosis. The assay was developed based on the evaluation and combination of published and new primer sets, and was applied to the detection of 110 tissue samples. The method showed high sensitivity, and the specificity was confirmed by PCR-product sequencing. In conclusion, this rapid, sensitive and specific assay is considered a useful method for identifying three important viruses in specimens from camels and as part of a molecular diagnostic regime.

Keywords: multiplex PCR, diagnosis, pox and pox-like diseases, camels

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Authors: M. H. Kazemi, D. Salac

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A semi-implicit phase field method for droplet evolution is proposed. Using the phase field Cahn-Hilliard equation, we are able to track the interface in multiphase flow. The idea of a semi-implicit finite difference scheme is reviewed and employed to solve two nonlinear equations, including the Navier-Stokes and the Cahn-Hilliard equations. The use of a semi-implicit method allows us to have larger time steps compared to explicit schemes. The governing equations are coupled and then solved by a GMRES solver (generalized minimal residual method) using modified Gram-Schmidt orthogonalization. To show the validity of the method, we apply the method to the simulation of a rising droplet, a leaky dielectric drop and the coalescence of drops. The numerical solutions to the phase field model match well with existing solutions over a defined range of variables.

Keywords: coalescence, leaky dielectric, numerical method, phase field, rising droplet, semi-implicit method

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Authors: Gizaw Mamo Gebeyehu, Marianna Pap, Geza Makkai, Tibor Z. Janosi, Shima Rashidian, Tibor A. Rauch

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Sepsis poses a significant global health threat, necessitating extensive exploration of indicators tied to its pathological mechanisms and multi-organ dysfunction. While murine studies have shed light on sepsis, the intricate cellular and molecular landscape in human sepsis remains enigmatic. Exploring the influence of activated monocyte-derived exosomes in sepsis sheds light on a promising pathway for understanding the intricate cellular and molecular mechanisms involved in this condition in humans. In sepsis, exosome-borne mRNA and miRNA orchestrate immune response gene expression in recipient cells. Yet, the specifics of exosome-mediated cell-to-cell communication, especially how mRNA cargoes modulate gene expression in recipient cells, remain poorly understood. This study aims to elucidate the precise molecular pathways through which exosomal mRNA cargo, particularly MAFB, contributes to the developing sepsis-induced molecular aberrations in liver tissues, employing rigorously defined cell culture conditions. THP-1 cells were treated with LPS to induce changes in exosomal RNA profiles. Exosomes were isolated and characterized using microscopy and mass spectrometry. RNA was extracted from exosomes and sequenced. The most abundant exosomal mRNAs were subjected to GO analysis for functional annotation analysis and KEGG database analysis to identify the involved enriched pathways. PCR (Polymerase Chain Reaction), RNA sequencing, and Western blotting were involved to analyze changes in gene expression, protein levels, and signaling pathways within the liver cells( HepG2) after exposure to exosomal MAFB. This study pinpoints exosomal MAFB as a potential key regulator linked to liver cell damage during sepsis, along with associated genes (miR155HG, H3F3A, and possibly JARD2) forming a crucial molecular pathway contributing to liver cell injury, Together, these elements indicate a vital molecular pathway that plays a significant role in the emergence of liver cell injury during sepsis.. These findings suggest the importance of further research on these components for potential therapeutic interventions in managing acute liver damage in sepsis.

Keywords: sepsis, exososome, exosomal MAFB, LPS-induced THP-1 cells, RNA profiles, sepsis-triggered liver injury

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Authors: Neslihan Demirci, Serdar Durdağı

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Mycobacterium tuberculosis is still a worldwide disease-causing agent that, according to WHO, led to the death of 1.5 million people from tuberculosis (TB) in 2020. The bacteria reside in macrophages located specifically in the lung. There is a known quadruple drug therapy regimen for TB consisting of isoniazid (INH), rifampin (RIF), pyrazinamide (PZA), and ethambutol (EMB). Over the past 60 years, there have been great contributions to treatment options, such as recently approved delamanid (OPC67683) and bedaquiline (TMC207/R207910), targeting mycolic acid and ATP synthesis, respectively. Also, there are natural compounds that can block the tryptophanyl-tRNA synthetase (TrpRS) enzyme, chuangxinmycin, and indolmycin. Yet, already the drug resistance is reported for those agents. In this study, the newly released TrpRS enzyme structure is investigated for potential inhibitor drugs from already synthesized molecules to help the treatment of resistant cases and to propose an alternative drug for the quadruple drug therapy of tuberculosis. Maestro, Schrodinger is used for docking and molecular dynamic simulations. In-house library containing ~8000 compounds among FDA-approved indole-containing compounds, a total of 57 obtained from the ChemBL were used for both ATP and tryptophan binding pocket docking. Best of indole-containing 57 compounds were subjected to hit expansion and compared later with virtual screening workflow (VSW) results. After docking, VSW was done. Glide-XP docking algorithm was chosen. When compared, VSW alone performed better than the hit expansion module. Best scored compounds were kept for ten ns molecular dynamic simulations by Desmond. Further, 100 ns molecular dynamic simulation was performed for elected molecules according to Z-score. The top three MMGBSA-scored compounds were subjected to steered molecular dynamic (SMD) simulations by Gromacs. While SMD simulations are still being conducted, ponesimod (for multiple sclerosis), vilanterol (β₂ adrenoreceptor agonist), and silodosin (for benign prostatic hyperplasia) were found to have a significant affinity for tuberculosis TrpRS, which is the propulsive force for the urge to expand the research with in vitro studies. Interestingly, top-scored ponesimod has been reported to have a side effect that makes the patient prone to upper respiratory tract infections.

Keywords: drug repurposing, molecular dynamics, tryptophanyl-tRNA synthetase, tuberculosis

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Authors: A. Soria-Verdugo, A. Morato-Godino, L. M. García-Gutiérrez, N. García-Hernando

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The evolution of the pyrolysis of sewage sludge in a fixed and a fluidized bed was analyzed using a novel measuring technique. This original measuring technique consists of installing the whole reactor over a precision scale, capable of measuring the mass of the complete reactor with enough precision to detect the mass released by the sewage sludge sample during its pyrolysis. The inert conditions required for the pyrolysis process were obtained supplying the bed with a nitrogen flowrate, and the bed temperature was adjusted to either 500 ºC or 600 ºC using a group of three electric resistors. The sewage sludge sample was supplied through the top of the bed in a batch of 10 g. The measurement of the mass released by the sewage sludge sample was employed to determine the evolution of the reaction rate during the pyrolysis, the total amount of volatile matter released, and the pyrolysis time. The pyrolysis tests of sewage sludge in the fluidized bed were conducted using two different bed materials of the same size but different densities: silica sand and sepiolite particles. The higher density of silica sand particles induces a flotsam behavior for the sewage sludge particles which move close to the bed surface. In contrast, the lower density of sepiolite produces a neutrally-buoyant behavior for the sewage sludge particles, which shows a proper circulation throughout the whole bed in this case. The analysis of the evolution of the pyrolysis process in both fluidized beds show that the pyrolysis is faster when buoyancy effects are negligible, i.e. in the bed conformed by sepiolite particles. Moreover, sepiolite was found to show an absorbent capability for the volatile matter released during the pyrolysis of sewage sludge.

Keywords: bubbling fluidized bed, pyrolysis, reaction rate, segregation effects, sewage sludge

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Authors: Qin Ou, Yanghui Xu, Xintu Wang, Kim Maren Lompe, Gang Liu, Jan Peter Van Der Hoek

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Microplastics (MPs) can undergo the photooxidation process under ultraviolet (UV) exposure, which determines their transformation and fate in environments. The presence of dissolved organic matter (DOM) can interact with MPs and take participate in the photo-degradation of MPs. As an important DOM component, dissolved black carbon (DBC), widely distributed in aquatic environments, can accelerate or inhibit the sunlight-driven photo-transformation of environmental pollutants. However, the role and underlying mechanism of DBC in the photooxidation of MPs are not clear. Herein, the DBC (< 0.45 µm) was extracted from wood biochar and fractionated by molecular weight (i.e., <3 KDa, 3 KDa−30 KDa, 30 KDa−0.45 µm). The effects of DBC chemical composition (i.e., molecular weight and chemical structure) in DBC-mediated photo-transformation of polystyrene (PS) MPs were investigated. The results showed that DBC initially inhibited the photo-degradation of MPs due to light shielding. Under UV exposure for 6−24 h, the presence of 5 mg/L DBC decreased the carbonyl index of MPs compared to the control. This inhibitory effect of DBC was found to decrease with increasing irradiation time. Notably, DBC initially decreased but then increased the hydroxyl index with aging time, suggesting that the role of DBC may shift from inhibition to acceleration. In terms of the different DBC fractions, the results showed that the smallest fraction of DBC (<3 KDa) significantly accelerated the photooxidation of PS MPs since it acted as reactive oxygen species (ROS) generators, especially in promoting the production of ¹O₂ and ³DBC* and •OH. With the increase in molecular weight, the acceleration effect of DBC on the degradation of MPs was decreased due to the increase of light shielding and possible decrease of photosensitization ability. This study thoroughly investigated the critical role of DBC chemical composition in the photooxidation process, which helps to assess the duration of aging and transformation of MPs during long-term weathering in natural waters.

Keywords: microplastics, photo-degradation, dissolved black carbon, molecular weight, photosensitization

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Authors: Niyongabo Elyse

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Prefabricated building construction is a pioneering approach that combines design, production, and assembly to attain energy efficiency, environmental sustainability, and economic feasibility. Despite continuous development in the industry in China, the low technical maturity of standardized design, factory production, and construction assembly introduces uncertainties affecting prefabricated component production and on-site assembly processes. This research focuses on enhancing project management performance under uncertainty to help enterprises navigate these challenges and optimize project resources. The study introduces a perspective on how uncertain factors influence the implementation of prefabricated building construction projects. It proposes a theoretical model considering project process management ability, adaptability to uncertain environments, and collaboration ability of project participants. The impact of uncertain factors is demonstrated through case studies and quantitative analysis, revealing constraints on implementation time, cost, quality, and safety. To address uncertainties in prefabricated component production scheduling, a fuzzy model is presented, expressing processing times in interval values. The model utilizes a cooperative co-evolution evolution algorithm (CCEA) to optimize scheduling, demonstrated through a real case study showcasing reduced project duration and minimized effects of processing time disturbances. Additionally, the research addresses on-site assembly construction scheduling, considering the relationship between task processing times and assigned resources. A multi-objective model with fuzzy activity durations is proposed, employing a hybrid cooperative co-evolution evolution algorithm (HCCEA) to optimize project scheduling. Results from real case studies indicate improved project performance in terms of duration, cost, and resilience to processing time delays and resource changes. The study also introduces a multistage dynamic process control model, utilizing IoT technology for real-time monitoring during component production and construction assembly. This approach dynamically adjusts schedules when constraints arise, leading to enhanced project management performance, as demonstrated in a real prefabricated housing project. Key contributions include a fuzzy prefabricated components production scheduling model, a multi-objective multi-mode resource-constrained construction project scheduling model with fuzzy activity durations, a multi-stage dynamic process control model, and a cooperative co-evolution evolution algorithm. The integrated mathematical model addresses the complexity of prefabricated building construction project management, providing a theoretical foundation for practical decision-making in the field.

Keywords: prefabricated construction, project management performance, uncertainty, fuzzy scheduling

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Authors: Aibek Kukpayev, Dhawal Shah

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Combustion of sour fuels containing high amount of sulfur leads to the formation of sulfur oxides, which adversely harm the environment and has a negative impact on human health. Considering this, several legislations have been imposed to bring down the sulfur content in fuel to less than 10 ppm. In recent years, novel deep eutectic solvents (DESs) have been developed to achieve deep desulfurization, particularly to extract thiophenic compounds from liquid fuels. These novel DESs, considered as analogous to ionic liquids are green, eco-friendly, inexpensive, and sustainable. We herein, using molecular dynamic simulation, analyze the interactions of metal-based DESs with model oil consisting of thiophenic compounds. The DES used consists of polyethylene glycol (PEG-200) as a hydrogen bond donor, choline chloride (ChCl) or tetrabutyl ammonium chloride (TBAC) as a hydrogen bond acceptor, and cobalt chloride (CoCl₂) as metal salt. In particular, the combination of ChCl: PEG-200:CoCl₂ at a ratio 1:2:1 and the combination of TBAC:PEG-200:CoCl₂ at a ratio 1:2:0.25 were simulated, separately, with model oil consisting of octane and thiophenes at 25ᵒC and 1 bar. The results of molecular dynamics simulations were analyzed in terms of interaction energies between different components. The simulations revealed a stronger interaction between DESs/thiophenes as compared with octane/thiophenes, suggestive of an efficient desulfurization process. In addition, our analysis suggests that the choice of hydrogen bond acceptor strongly influences the efficiency of the desulfurization process. Taken together, the results also show the importance of the metal ion, although present in small amount, in the process, and the role of the polymer in desulfurization of the model fuel.

Keywords: deep eutectic solvents, desulfurization, molecular dynamics simulations, thiophenes

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Authors: Abhishikta Ghosh Roy

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Breast cancer is the most common malignancy among women globally, including India. Human breast cancer results from the genetic and environmental interaction. The present study attempts to understand the molecular heterogeneity of BRCA1 and BRCA2 genes, as well as to understand the association of various lifestyle and reproductive variables for the Breast Cancer risk. The study was conducted amongst 110 patients and 128 controls with total DNA sequencing of flanking and coding regions of BRCA1 BRCA2 genes that revealed ten Single Nucleotide Polymorphisms (SNPs) (6 novels). The controls selected for the study were age, sex and ethnic group matched. After written and informed consent biological samples were collected from the subjects. After detailed molecular analysis, significant (p < 0.005) molecular heterogeneity is revealed in terms of SNPs in BRCA1 (4 Exonic & 1 Intronic) and BRCA2 (2exonic and 3 Intronic) genes. The augmentation study investigated significant (p < 0.05) association with positive family history, early age at menarche, irregular menstrual periods, menopause, prolong contraceptive use, nulliparity, history of abortions, consumption of alcohol and smoking for breast cancer risk. To the best of authors knowledge, this study is the first of its kind, envisaged that the identification of the SNPs and modification of the lifestyle factors might aid to minimize the risk among the Bengalee Hindu females.

Keywords: breast cancer, BRCA, lifestyle, India

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Authors: Erika Mattio , Edoardo Casolo

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This project studies in a complete and innovative way the lesser known southern roman border: the limes africanus. In this work, thanks to the comparison of archaeological, historical and epigraphic sources, the evolution and changes that occurred in the cities and areas around the limes were analysed. As of now, there are many studies relative to the roman imperial period, however there are not that many analysing the evolution of the limes from the Islamic conquest to the modern day, comparing the ancient, byzantine, islamic and contemporary periods, understanding the significance of the limes, it s role and the cities and commerce that were defined by it in north Africa. Using modern methods of remote sensing and landscape archaeology, a georeferencing of the area documented in the thirties of the last century by French military aviation colonel Jean Baradez was created, showing that the limes africanus had survived the fall of the roman empire and continued to be important also for the Islamic dynasties that came later, even until the italo-turkish war and the Italian conquest of Libya. With this research we wish to demonstrate the continuation through time of the limes africanus and whether today it exists still or not.

Keywords: Limes Tripolitanus, Muslim, North Africa, Romans

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Authors: Jorge Gonzalez-Camus

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In this work is proved the existence of at least one minimal and maximal mild solutions to the Cauchy problem, for fractional evolution equation of neutral type, involving a general kernel. An operator A generating a resolvent family and integral resolvent family on a Banach space X and a kernel belonging to a large class appears in the equation, which covers many relevant cases from physics applications, in particular, the important case of time - fractional evolution equations of neutral type. The main tool used in this work was the Kuratowski measure of noncompactness and fixed point theorems, specifically Darbo-type, and an iterative method of lower and upper solutions, based in an order in X induced by a normal cone P. Initially, the equation is a Cauchy problem, involving a fractional derivate in Caputo sense. Then, is formulated the equivalent integral version, and defining a convenient functional, using the theory of resolvent families, and verifying the hypothesis of the fixed point theorem of Darbo type, give us the existence of mild solution for the initial problem. Furthermore, the existence of minimal and maximal mild solutions was proved through in an iterative method of lower and upper solutions, using the Azcoli-Arzela Theorem, and the Gronwall’s inequality. Finally, we recovered the case derivate in Caputo sense.

Keywords: fractional evolution equations, Volterra integral equations, minimal and maximal mild solutions, neutral type equations, non-local in time equations

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Authors: Ashish Kumar Agrahari, Amit Kumar

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Paroxysmal nocturnal hemoglobinuria (PNH) is an acquired clonal blood disorder that manifests with hemolytic anemia, thrombosis, and peripheral blood cytopenias. The disease is caused by the deficiency of two glycosylphosphatidylinositols (GPI)-anchored proteins (CD55 and CD59) in the hemopoietic stem cells. The deficiency of GPI-anchored proteins has been associated with the somatic mutations in phosphatidylinositol glycan class A (PIGA). However, the mutations that do not cause PNH is associated with the multiple congenital anomalies-hypotonia-seizures syndrome 2 (MCAHS2). To best of our knowledge, no computational study has been performed to explore the atomistic level impact of PIGA mutations on the structure and dynamics of the protein. In the current work, we are mainly interested to get insights into the molecular mechanism of PIGA mutations. In the initial step, we screened the most pathogenic mutations from the pool of publicly available mutations. Further, to get a better understanding, pathogenic mutations were mapped to the modeled structure and subjected to 50ns molecular dynamics simulation. Our computational study suggests that four mutations are highly vulnerable to altering the structural conformation and stability of the PIGA protein, which illustrates its association with PNH and MCAHS2 phenotype.

Keywords: homology modeling, molecular dynamics simulation, missense mutations PNH, MCAHS2, PIGA

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Authors: Jian-Li Shao

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Using Molecular Dynamic (MD) simulations, we simulated the microjet from the metal surface under decaying shock loading. The microjetting processes under release melting conditions are presented in detail, and some properties on the microjet mass and velocity are revealed. The phased increase of microjet mass with shock pressure is found. For all cases, the ratio of the maximal jetting velocity to the surface velocity approximately keeps a constant for liquid state. In addition, the temperature of the microjet can be always above the melting point. When introducing slow decaying profiles, the microjet mass begins to increase with the decay rate, which is dominated by the deformation of the bubble during pull-back. When the decay rate becomes fast enough, the microspall occurs as expected, meanwhile, the microjet appears to reduce because of the shock energy reduction.

Keywords: microjetting, shock, metal, molecular dynamics

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Authors: Dina Dahood Dabash

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Refugee camps are habitually defined as receptive sites, transient spaces of exile and nondescript depoliticized places of exception. However, such arguments form partial sides of reality, especially in countries that are geopolitically challenged and rely immensely on international aid. In Jordan, the dynamics brought with the floating population of refugees (Palestinian amongst others) have resulted in spatial after-effects that cannot be easily overlooked. For instance, Palestine refugee camps have turned by time into socioeconomic centers of gravity and cores of spatial evolution. Yet, such a position is not instantaneous. Amongst various reasons, it can be related, according to this paper, to a distinctive institutional climate that has been co-produced by the refugees, host community and the state. This paper aims to investigate the evolution of urban and spatial regulations in Jordan between 1948 and 1995, more specifically, state regulations, community regulations and refugee-self-regulation that all dynamically interacted that period. The paper aims to unpack the relations between refugee camps and their environs to further explore the agency of such floating populations in establishing rooted networks that extended the time and place boundaries. The paper’s argument stems from the fact that the spatial configuration of urban systems is not only an outcome of a historical evolutionary process but is also a result of interactions between the actors. The research operationalizes Marka camp in Jordan as a case study. Marka Camp is one of the six "emergency" camps erected in 1968 to shelter 15,000 Palestine refugees and displaced persons who left the West Bank and Gaza Strip. Nowadays, camp shelters more than 50,000 refugees in the same area of land. The camp is located in Russeifa, a city in Zarqa Governorate in Jordan. Together with Amman and Zarqa, Russeifa is part of a larger metropolitan area that acts as a home to more than half of Jordan’s businesses. The paper aspires to further understand the post-conflict strategies which were historically applied in Jordan and can be employed to handle more recent geopolitical challenges such as the Syrian refugee crisis. Methodological framework: The paper traces the evolution of the refugee-camp regulating norms in Jordan, parallel with the horizontal and vertical evolution of the Marka camp and its surroundings. Consequently, the main methods employed are historical and mental tracing, Interviews, in addition to using available Aerial and archival photos of the Marka camp and its surrounding.

Keywords: forced migration, Palestine refugee camps, spatial agency, urban regulations

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Authors: O. Colot, M. Croquet, L. Cultrera, Y. Fandja Collince

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The objective of our research is to evaluate the impact of the allowance for corporate equity (ACE) on the financial structure of Belgian SME in order to highlight the potential existence of a fiscal leverage. To limit the biases linked to the rationing of the capital further to the financial crisis, we compare first the dynamic evolution of the financial structure of the Belgian firms over the period 2006-2015 by focusing on three sub-periods: 2006-2008, 2009-2012 and 2013-2015. We give then an international size to this comparison by including SMEs from countries adjoining Belgium (France, Germany, Netherlands and the United Kingdom) and within which there is no ACE. This comparison allows better understanding the fiscal advantage linked to the ACE of firms evolving in a relatively unstable economic environment further to the financial crisis of 2008. This research is relevant given the economic and political context in which Belgium operates and the very uncertain future of the Belgian ACE. The originality of this research is twofold: the long study period and the consideration of the effects of the financial and economic crisis on the financing structure of Belgian SMEs. The results of this research, even though they confirm the existence of a positive fiscal leverage for the tax deduction for venture capital on the financing structure of Belgian SMEs, do not allow the extent of this leverage to be clearly quantified. The comparative evolution of financing structures over the period 2006-2015 of Belgian, French, German, Dutch and English SMEs shows a strong similarity in the overall evolution of their financing.

Keywords: allowance for corporate equity, Belgium, financial structure, small and medium sized firms

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Authors: Xiaohui Zhao, Shahan Mafuz

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Context-aware technologies provide system applications with the awareness of environmental conditions, customer behaviour, object movements, etc. Further, with such capability system applications can be smart to adapt intelligently their responses to the changing conditions. Concerning business operations, this promises businesses that their business processes can run more intelligently, adaptively and flexibly, and thereby either improve customer experience, enhance reliability of service delivery, or lower operational cost, to make the business more competitive and sustainable. Aiming at realizing such context-aware business process management, this paper firstly explores its potential benefit and then identifies some gaps between the current business process management support and the expected. In addition, some preliminary solutions are also discussed with context definition, rule-based process execution, run-time process evolution, etc. A framework is also presented to give a conceptual architecture of context-aware business process management system to guide system implementation.

Keywords: business process adaptation, business process evolution, business process modelling, and context awareness

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Authors: Abdela Bulbula

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Background: Marek’s disease virus is a devastating infection, causing high morbidity and mortality in chickens in Ethiopia. Methods: The current study was conducted from March to November, 2021 with the general objective of performing antemortem and postmortem, isolation, and molecular detection of Marek’s disease virus from outbreak cases in southwestern Ethiopia. Accordingly, based on outbreak information reported from the study sites namely, Bedelle, Yayo, and Bonga towns in southwestern Ethiopia, 50 sick chickens were sampled. The backyard and intensive farming systems of chickens were included in the sampling and priorities were given for chickens that showed clinical signs that are characteristics of Marek’s disease. Results: By clinical examinations, paralysis of legs and wings, gray eye, loss of weight, difficulty in breathing, and depression were recorded on all chickens sampled for this study and death of diseased chickens was observed. In addition, enlargement of the spleen and gross lesions of the liver and heart were recorded during postmortem examination. The death of infected chickens was observed in both vaccinated and non-vaccinated flocks. Out of 50 pooled feather follicle samples, Marek’s disease virus was isolated from 14/50 (28%) by cell culture method and out of six tissue samples, the virus was isolated from 5/6(83.30%). By Real time polymerization chain reaction technique, which was targeted to detect the Meq gene, Marek’s disease virus was detected from 18/50 feather follicles which accounts for 36% of sampled chickens. Conclusion: In general, the current study showed that the circulating Marek’s disease virus in southwestern Ethiopia was caused by the oncogenic Gallid herpesvirus-2 (Serotype-1). Further research on molecular characterization of revolving virus in current and other regions is recommended for effective control of the disease through vaccination.

Keywords: Ethioi, Marek's disease, isolation, molecular

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Authors: S. Roy, R. Rekha, K. Sriram, G. Subhadra, R. Johana

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Cardiovascular disease remains a leading cause of death in most industrialized countries. Many chemical drugs are available in the market which targets different receptor proteins related to cardiovascular diseases. Of late the traditional herbal drugs are safer when compared to chemical drugs because of its side effects. However, many herbal remedies used in treating cardiovascular diseases have not undergone scientific assessment to prove its pharmacological activities. There are many natural compounds, nature derived and Natural product mimic compounds are available which are in the market as approved drug. In the most of the cases drug activity at the molecular level are not known. Here we have categorized those compounds with our experimental compounds in different classes based on the structural similarity and physicochemical properties, using a tool, Chemmine and has attempted to understand the mechanism of the action of a experimental compound, which are clustered with Simvastatin, Lovastatin, Mevastatin and Pravastatin. Target protein molecule for Simvastatin, Lovastatin, Mevastatin and Pravastatin is HMG-CoA reductase, so we concluded that the experimental compound may be able to bind to the same target. Molecular docking and atomic interaction studies with simvastatin and our experimental compound were compared. A pharmacophore modeling was done based on the experimental compound and HMG-CoA reductase inhibitor.

Keywords: molecular docking, physicochemical properties, pharmacophore modeling structural similarity, pravastatin

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Authors: Christina Eleftheria Tzeliou, Demeter Tzeli

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Introduction: Molecular Logic Gates (MLGs) are molecular machines that can perform complex work, such as solving logic operations. Molecular switches, which are molecules that can experience chemical changes are examples of successful types of MLGs. Recently, Quintana-Romero and Ariza-Castolo studied experimentally six stable pseudo-hemi-indigo-derived MLGs capable of solving complex logic operations. The MLG design relies on a molecular switch that experiences Z and E isomerism, thus the molecular switch's axis has to be a double bond. The hemi-indigo structure was preferred for the assembly of molecular switches due to its interaction with visible light. Z and E pseudo-hemi-indigo isomers can also be utilized for selective isomerization as they have distinct absorption spectra. Methodology: Here, the photophysical properties of pseudo-hemi-indigo derivatives are examined, i.e., derivatives of molecule 1 with anthracene, naphthalene, phenanthrene, pyrene, and pyrrole. In conjunction with some trials that were conducted, the level of theory mentioned subsequently was determined. The structures under study were optimized in both cis and trans conformations at the PBE0/6-31G(d,p) level of theory. The absorption spectra of the structures were calculated at PBE0/DEF2TZVP. In all cases, the absorption spectra of the studied systems were calculated including up to 50 singlet- and triplet-spin excited electronic states. Transition states (cis → cis, cis → trans, and trans → trans) were obtained in cases where it was possible, with PBE0/6-31G(d,p) for the optimization of the transition states and PBE0/DEF2TZVP for the respective absorption spectra. Emission spectra were obtained for the first singlet state of each molecule in cis both and trans conformations in PBE0/DEF2TZVP as well. All studies were performed in chloroform solvent that was added as a dielectric constant and the polarizable continuum model was also employed. Findings: Shifts of up to 25 nm are observed in the absorption spectra due to cis-trans isomerization, while the transition state is shifted up to about 150 nm. The electron density distribution is also examined, where charge transfer and electron transfer phenomena are observed regarding the three excitations of interest, i.e., H-1 → L, H → L and H → L+1. Emission spectra calculations were also carried out at PBE0/DEF2TZVP for the complete investigation of these molecules. Using protonation as input, selected molecules act as MLGs. Conclusion: Theoretical data so far indicate that both cis-trans isomerization, and cis-cis and trans-trans conformer isomerization affect the UV-visible absorption and emission spectra. Specifically, shifts of up to 30 nm are observed, while the transition state is shifted up to about 150 nm in cis-cis isomerization. The computational data obtained are in agreement with available experimental data, which have predicted that the pyrrole derivative is a MLG at 445 nm and 400 nm using protonation as input, while the anthracene derivative is a MLG that operates at 445 nm using protonation as input. Finally, it was found that selected molecules are candidates as MLG using protonation and light as inputs. These MLGs could be used as chemical sensors or as particular intracellular indicators, among several other applications. Acknowledgements: The author acknowledges the Hellenic Foundation for Research and Innovation for the financial support of this project (Fellowship Number: 21006).

Keywords: absorption spectra, DFT calculations, isomerization, molecular logic gates

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Authors: Mehran Fadaeinasab, Alireza Basiri, Yalda Kia, Hamed Karimian, Hapipah Mohd Ali, Vikneswaran Murugaiyah

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Two new, rauvolfine C and 3- methyl-10,11-dimethoxyl-6- methoxycarbonyl- β- carboline, along with five known indole alkaloids, macusine B, vinorine, undulifoline, isoresrpiline and rescinnamine were isolated from the bark of Rauvolfia reflexa. All the compounds showed good to moderate cholinesterase inhibitory activity with IC50 values in the range of 8.06 to 73.23 πM, except rauvolfine C that was inactive against acetylcholinesterase (AChE). Rescinnamine, a dual inhibitor was found to be the most potent inhibitor among the isolated alkaloids against both AChE and butyrylcholinesterase (BChE). Molecular docking revealed that rescinnamine interacted differently on AChE and BChE, by means of hydrophobic interactions and hydrogen bonding.

Keywords: Rauvolfia reflexa, indole alkaloids, acetylcholinesterase, butyrylcholinesterase, molecular docking

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Authors: Abderrahmen Aloulou, Younes Boujelbene

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The current paper displays a new method of extracting information content from options prices by eliminating biases caused by daily variation of contract maturity. Based on Kernel regression tool, this non-parametric technique serves to obtain a spectrum of interpolated options with constant maturity horizons from negotiated optional contracts on the S&P TSX 60 index. This method makes it plausible to compare daily risk neutral densities from which extracting time continuous indicators allows the detection traders attitudes’ evolution, such as, belief homogeneity, asymmetry and extreme Risk Perception. Our findings indicate that the applied method contribute to develop effective trading strategies and to adjust monetary policies through controlling trader’s reactions to economic and monetary news.

Keywords: risk neutral densities, kernel, constant maturity horizons, homogeneity, asymmetry and extreme risk perception

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Authors: Ruswanto Ruswanto, Richa Mardianingrum, Tita Nofianti, Nur Rahayuningsih

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Tuberculosis (TB) is a chronic disease as a result of Mycobacterium tuberculosis. It can affect all age groups, and hence, is a global health problem that causes the death of millions of people every year. One of the drugs used in tuberculosis treatment is isonicotinohydrazide. In this study, N'-benzoylisonicotinohydrazide derivative compounds (a-l) were prepared using acylation reactions between isonicotinohydrazide and benzoyl chloride derivatives, through the reflux method. Molecular docking studies suggested that all of the compounds had better interaction with Mycobacterium tuberculosis enoyl-acyl carrier protein reductase (InhA) than isonicotinohydrazide. It can be concluded that N'-benzoylisonicotinohydrazide derivatives (a-l) could be used as anti-tuberculosis candidates. From the docking results revealed that all of the compounds interact well with InhA, with compound g (N'-(3-nitrobenzoyl)isonicotinohydrazide) exhibiting the best interaction.

Keywords: anti-tuberculosis , docking, InhA, N'-benzoylisonicotinohydrazide, synthesis

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Authors: Zhanzhao Fu, Chongyi Ling, Jinlan Wang

Abstract:

Water splitting and rechargeable air-based batteries are emerging as new renewable energy storage and conversion technologies. However, the discovery of suitable catalysts with high activity and low cost remains a great challenge. In this work, we report a single-atom trifunctional catalyst, namely Ti₃C₂O₂ supported single Pd atom (Pd1@Ti₃C₂O₂), for the hydrogen evolution reaction (HER), oxygen evolution reaction (OER) and oxygen reduction reaction (ORR). This catalyst is selected from 12 candidates and possesses low overpotentials of 0.22 V, 0.31 V and 0.34 V for the HER, OER and ORR, respectively, making it an excellent electrocatalyst for both overall water splitting and rechargeable air-based batteries. The superior OER and ORR performance originates from the optimal d band center of the supported Pd atom. Moreover, the excellent activity can be maintained even if the single Pd atoms aggregate into small clusters. This work offers new opportunities for advancing the renewable energy storage and conversion technologies and paves a new way for the development of multifunctional electrocatalysts.

Keywords: DFT, SACs, OER, ORR, HER

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Authors: Wang Yanze

Abstract:

Architectural design results from the interaction between space and drawing. Stemming from the Beaux-Arts architectural education, drawing kept its dominant position in teaching and learning process for centuries. However, this education system is being challenged in the present time due to the development of the times. Based on the architectural education of China after 1949, a brief introduction to the history of the evolution of the design concept and drawing is given in this paper. Illustrating with the reference to the students’ works in Nanjing Institute of Technology, the predecessor of Southeast University, in China, the paper analyses the relationship between concept and representation, as well as the participation of Space, the modernism discourse. This process contains the transmission of the character of architects, the renovation of drawing skills and the profound social background. With different purposes, the emphasis on representation tends to be combined with the operation on space, and the role of drawing in architectural design process also changes. Therefore, based on the continuity of the traditional architectural education system, the discussion on the “Drawing of Space” in contemporary education system is proposed.

Keywords: architectural education, beaux-arts, drawing, modernism

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Authors: Manasa Kalla, Narasimha Raju Chebrolu, Ashok Chatterjee

Abstract:

We have studied the quantum transport properties of a single molecular transistor in the presence of an external magnetic field using the Keldysh Green function technique. We also used the Anderson-Holstein-Caldeira-Leggett Model to describe the single molecular transistor that consists of a molecular quantum dot (QD) coupled to two metallic leads and placed on a substrate that acts as a heat bath. The phonons are eliminated by the Lang-Firsov transformation and the effective Hamiltonian is used to study the effect of an external magnetic field on the spectral density function, Tunneling Current, Differential Conductance and Spin polarization. A peak in the spectral function corresponds to a possible excitation. In the presence of a magnetic field, the spin-up and spin-down states are degenerate and this degeneracy is lifted by the magnetic field leading to the splitting of the central peak of the spectral function. The tunneling current decreases with increasing magnetic field. We have observed that even the differential conductance peak in the zero magnetic field curve is split in the presence electron-phonon interaction. As the magnetic field is increased, each peak splits into two peaks. And each peak indicates the existence of an energy level. Thus the number of energy levels for transport in the bias window increases with the magnetic field. In the presence of the electron-phonon interaction, Differential Conductance in general gets reduced and decreases faster with the magnetic field. As magnetic field strength increases, the spin polarization of the current is increasing. Our results show that a strongly interacting QD coupled to metallic leads in the presence of external magnetic field parallel to the plane of QD acts as a spin filter at zero temperature.

Keywords: Anderson-Holstein model, Caldeira-Leggett model, spin-polarization, quantum dots

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Authors: Feng Yue, Fei Dai

Abstract:

With the rapid development of urbanization process in China, its environmental protection pressure is severely tested. So, analyzing and optimizing the landscape pattern is an important measure to ease the pressure on the ecological environment. This paper takes Wuhan Urban Development Zone as the research object, and studies its landscape pattern evolution and quantitative optimization strategy. First, remote sensing image data from 1990 to 2015 were interpreted by using Erdas software. Next, the landscape pattern index of landscape level, class level, and patch level was studied based on Fragstats. Then five indicators of ecological environment based on National Environmental Protection Standard of China were selected to evaluate the impact of landscape pattern evolution on the ecological environment. Besides, the cost distance analysis of ArcGIS was applied to simulate wildlife migration thus indirectly measuring the improvement of ecological environment quality. The result shows that the area of land for construction increased 491%. But the bare land, sparse grassland, forest, farmland, water decreased 82%, 47%, 36%, 25% and 11% respectively. They were mainly converted into construction land. On landscape level, the change of landscape index all showed a downward trend. Number of patches (NP), Landscape shape index (LSI), Connection index (CONNECT), Shannon's diversity index (SHDI), Aggregation index (AI) separately decreased by 2778, 25.7, 0.042, 0.6, 29.2%, all of which indicated that the NP, the degree of aggregation and the landscape connectivity declined. On class level, the construction land and forest, CPLAND, TCA, AI and LSI ascended, but the Distribution Statistics Core Area (CORE_AM) decreased. As for farmland, water, sparse grassland, bare land, CPLAND, TCA and DIVISION, the Patch Density (PD) and LSI descended, yet the patch fragmentation and CORE_AM increased. On patch level, patch area, Patch perimeter, Shape index of water, farmland and bare land continued to decline. The three indexes of forest patches increased overall, sparse grassland decreased as a whole, and construction land increased. It is obvious that the urbanization greatly influenced the landscape evolution. Ecological diversity and landscape heterogeneity of ecological patches clearly dropped. The Habitat Quality Index continuously declined by 14%. Therefore, optimization strategy based on greenway network planning is raised for discussion. This paper contributes to the study of landscape pattern evolution in planning and design and to the research on spatial layout of urbanization.

Keywords: landscape pattern, optimization strategy, ArcGIS, Erdas, landscape metrics, landscape architecture

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Authors: Marianna Maiaru, Gregory M. Odegard

Abstract:

During the processing of high-performance thermoset polymer matrix composites, chemical reactions occur during elevated pressure and temperature cycles, causing the constituent monomers to crosslink and form a molecular network that gradually can sustain stress. As the crosslinking process progresses, the material naturally experiences a gradual shrinkage due to the increase in covalent bonds in the network. Once the cured composite completes the cure cycle and is brought to room temperature, the thermal expansion mismatch of the fibers and matrix cause additional residual stresses to form. These compounded residual stresses can compromise the reliability of the composite material and affect the composite strength. Composite process modeling is greatly complicated by the multiscale nature of the composite architecture. At the molecular level, the degree of cure controls the local shrinkage and thermal-mechanical properties of the thermoset. At the microscopic level, the local fiber architecture and packing affect the magnitudes and locations of residual stress concentrations. At the macroscopic level, the layup sequence controls the nature of crack initiation and propagation due to residual stresses. The goal of this research is use molecular dynamics (MD) and finite element analysis (FEA) to predict the residual stresses in composite laminates and the corresponding effect on composite failure. MD is used to predict the polymer shrinkage and thermomechanical properties as a function of degree of cure. This information is used as input into FEA to predict the residual stresses on the microscopic level resulting from the complete cure process. Virtual testing is subsequently conducted to predict strength allowables. Experimental characterization is used to validate the modeling.

Keywords: molecular dynamics, finite element analysis, processing modeling, multiscale modeling

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Authors: Naveed Ahmad, Farooq Ahmad, Abdul Aal

Abstract:

The effect of iron contents on the rheological behavior of sPP/iron composites in the melt phase was investigated using a series of syndiotactic polypropylene/iron (sPP/iron) composite samples. Using the Advanced Rheometric Expansion System, studies with small amplitude oscillatory shear were conducted (ARES). It was discovered that the plateau modulus rose along with the iron loading. Also it was found that both entanglement molecular weight and packing length decrease with increase in iron loading.. This finding demonstrates how iron content in polymer/iron composites affects chain parameters and dimensions, which in turn affects the entire chain dynamics.

Keywords: plateau modulus, packing lenght, polymer/iron composites, rheology, entanglement molecular weight

Procedia PDF Downloads 154

Authors: He YuanYan

Abstract:

In recent years, China has implemented the reform of land and space planning. As an important public policy, land and space planning plays a vital role in the construction and development of cities. Land and space planning throughout the country is in full swing, but there are still many disputes from all walks of life. The content, scope, and specific implementation process of land and space planning are also ambiguous, leading to the integration of multiple regulation problems such as unclear authority, unclear responsibilities, and poor planning results during the implementation of land and space planning. Therefore, it is necessary to sort out the development and evolution of domestic and foreign land space planning, clarify the problems and cruxes from the current situation of China's land space planning, and sort out the obstacles and countermeasures to the implementation of this policy, so as to deepen the understanding of the connotation of land space planning. It is of great practical significance for all planners to correctly understand and clarify the specific contents and methods of land space planning and to smoothly promote the implementation of land space planning at all levels.

Keywords: territorial spatial planning, public policy, land space, overall planning

Procedia PDF Downloads 124

Authors: Sayanti Kar, Amitava Ghosh, Pritam Aitch, Gupinath Bhandari

Abstract:

An extensive seasonal analysis of wastewater had been done from outfalls of river Ganga in Howrah, Hooghly, 24 PGS (N) District, West Bengal, India during 2017. The morphological parameters of Bitter gourd (Momordica charantia L.) were estimated under wastewater treatment. An approach to study the activity within the range of low molecular weight peptide 3-0.5 kDa were taken through its extraction and purification by ion exchange resin column, cation, and anion exchanger. HPLC analysis had been done for both in wastewater treated and untreated plants. The antioxidant activity by using DPPH and germination percentage in control and treated plants were also determined in relation to wastewater effect. The inhibition of growth and its parameters were maximum in pre-monsoon in comparing to post-monsoon and monsoon season. The study also helped to explore the effect of wastewater on the peptidome of Bitter gourd (Momordica charantia L.). Some of these low molecular weight peptide(s) (3-0.5 kDa) also inhibited during wastewater treatment. Expression of particular peptide(s) or absence of some peptide(s) in chromatogram indicated the adverse effects on plants which may be the indication of stressful condition. Pre monsoon waste water was found to create more impact than other two.

Keywords: bitter gourd (Momordica charantia l.), low molecular weight peptide, river ganga, waste water

Procedia PDF Downloads 121