Search results for: molecular profiles

Authors: Dávid Csercsik, Péter Kádár

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In the case of the proposed method, the problem is parallelized by considering multiple possible mode of operation profiles, which determine the range in which the generators operate in each period. For each of these profiles, the optimization is carried out independently, and the best resulting dispatch is chosen. For each such profile, the resulting problem is a quadratic programming (QP) problem with a potentially negative definite Q quadratic term, and constraints depending on the actual operation profile. In this paper we analyze the performance of available MATLAB optimization methods and solvers for the corresponding QP.

Keywords: optimization, MATLAB, quadratic programming, economic dispatch

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Authors: W. Soufi, F. Boukli Hacene, S. Ghalem

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Alzheimer's disease (AD) is a neurodegenerative disease that leads to a progressive and permanent deterioration of nerve cells. This disease is progressively accompanied by an intellectual deterioration leading to psychological manifestations and behavioral disorders that lead to a loss of autonomy. It is the most frequent of degenerative dementia. Alzheimer's disease (AD), which affects a growing number of people, has become a major public health problem in a few years. In the context of the study of the mechanisms governing the evolution of AD disease, we have found that natural flavonoids are good acetylcholinesterase inhibitors that reduce the rate of ßA secretion in neurons. This work is to study the inhibition of acetylcholinesterase (AChE) which is an enzyme involved in Alzheimer's disease, by methods of molecular modeling. These results will probably help in the development of an effective therapeutic tool in the fight against the development of Alzheimer's disease. Our goal of the research is to study the inhibition of acetylcholinesterase (AChE) by molecular modeling methods.

Keywords: Alzheimer's disease, acetylcholinesterase, flavonoids, molecular modeling

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Authors: Eric Kumar, Erica Cochran, Zhiang Zhang, Wei Liang, Ronak Mody

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The objective of this article was to create a modelling framework that exposes the marginal costs of shifting workloads across geographically distributed data-centers. Geographical distribution of internet services helps to optimize their performance for localized end users with lowered communications times and increased availability. However, due to the geographical and temporal effects, the physical embodiments of a service's data center infrastructure can vary greatly. In this work, we first identify that the sources of variances in the physical infrastructure primarily stem from local weather conditions, specific user traffic profiles, energy sources, and the types of IT hardware available at the time of deployment. Second, we create a traffic simulator that indicates the IT load at each data-center in the set as an approximator for user traffic profiles. Third, we implement a framework that quantifies the global level energy demands using building energy models and the traffic profiles. The results of the model provide a time series of energy demands that can be used for further life cycle analysis of internet services.

Keywords: data-centers, energy, life cycle, network simulation

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Authors: Aliyu Adamu, Fahrul Huyop, Roswanira Abdul Wahab, Mohd Shahir Shamsir

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Halogenated organic compounds occur in huge amount in biosphere. This is attributable to the diverse use of halogen-based compounds in the synthesis of various industrially important products. Halogenated compound is toxic and may persist in the environment, thereby causing serious health and environmental pollution problems. L-2-haloacid dehalogenases (EC 3.8.1.2) catalyse the specific cleavage of carbon-halogen bond in L-isomers of halogenated compounds, which consequently reverse the effects of environmental halogen-associated pollution. To enhance the efficiency and utility of these enzymes, this study investigates the catalytic amino acid residues and the molecular functional mechanism of DehL, by classical molecular dynamic simulations, MM-PBSA and ab initio fragments molecular orbital (FMO) calculations. The results of the study will serve as the basis for the molecular engineering of the enzyme.

Keywords: DehL, Functional mechanism, Catalytic residues, L-2-haloacid dehalogenase

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Authors: F. Boukli Hacene, W. Soufi, S. Ghalem

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Glaucoma disease is a progressive degenerative optic neuropathy, with irreversible visual field deficits and high eye pressure being one of the risk factors. Sulfonamides are carbonic anhydrase-II inhibitors that aim to decrease the secretion of aqueous humor by direct inhibition of this enzyme at the level of the ciliary processes. These drugs present undesirable effects that are difficult to accept by the patient. In our study, we are interested in the inhibition of carbonic anhydrase-II by different natural ligands (curcumin analogues) using molecular modeling methods using molecular operating environment (MOE) software to predict their interaction with this enzyme.

Keywords: carbonic anhydrase-II, curcumin analogues, drug research, molecular modeling

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Authors: Syukri Himran, Erwin Eka Putra, Nanang Roni

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This study explains the natural convection of viscous fluid flowing on semi-infinite vertical plate. A set of the governing equations describing the continuity, momentum and energy, have been reduced to dimensionless forms by introducing the references variables. To solve the problems, the equations are formulated by explicit finite-difference in time dependent form and computations are performed by Fortran program. The results describe velocity, temperature profiles both in transient and steady state conditions. An approximate value of heat transfer coefficient and the effects of Pr on convection flow are also presented.

Keywords: natural convection, vertical plate, velocity and temperature profiles, steady and unsteady

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Authors: Kaining Zhang, Lang Chen, Danyang Liu, Jianying Lu, Kun Yang, Junying Wu

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In order to solve the problem of a large amount of simulation and limited simulation scale in the first-principle molecular dynamics simulation of energetic material detonation reaction, we established an artificial intelligence model for analyzing and predicting the detonation reaction mechanism of CL-20 based on the first-principle molecular dynamics simulation of the multiscale shock technique (MSST). We employed principal component analysis to identify the dominant charge features governing molecular reactions. We adopted the K-means clustering algorithm to cluster the reaction paths and screen out the key reactions. We introduced the neural network algorithm to construct the mapping relationship between the charge characteristics of the molecular structure and the key reaction characteristics so as to establish a calculation method for predicting detonation reactions based on the charge characteristics of CL-20 and realize the rapid analysis of the reaction mechanism of energetic materials.

Keywords: energetic material detonation reaction, first-principle molecular dynamics simulation of multiscale shock technique, neural network, CL-20

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Authors: Abishek Rajkumar

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Antibiotic resistance can occur naturally given the selective pressure placed on antibiotics. Within a large population of bacteria, there is a significant chance that some of those bacteria can develop resistance via mutations or genetic recombination. However, a growing public health concern has arisen over the fact that antibiotic resistance has increased significantly over the past few decades. This is because humans have been over-consuming and producing antibiotics, which has ultimately accelerated the antibiotic resistance seen in these bacteria. The product of all of this is an ongoing race between scientists and the bacteria as bacteria continue to develop resistance, which creates even more demand for an antibiotic that can still terminate the newly resistant strain of bacteria. This paper will focus on a myriad of aspects of antibiotic resistance in bacteria starting with how it occurs on a molecular level and then focusing on the antibiotic concentrations and how they affect the resistance and fitness seen in bacteria.

Keywords: antibiotic, molecular, mutation, resistance

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Authors: Boukli Hacene Faiza, Soufi Wassila, Ghalem Said

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The oral antidiabetics drugs such as alpha glucosidase inhibitors present undesirable effects like acarbose. Flavonoids are class of molecules widely distributed in plants, for this reason we are interested in our work to study the inhibition in silico of alpha glucosidase by natural ligands ( flavonoids analogues) using molecular modeling methods using MOE (Molecular Operating Environment) software to predict their interaction with this enzyme with score energy, ADME /T tests and druglikeness properties experiments. Two flavonoids Beicalein and Apigenin have high binding affinity with alpha glucosidase with lower IC50 supposed potent inhibitors.

Keywords: alpha glucosidase, flavonoides analogues, drug research, molecular modeling

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Authors: Giselda Cristina Ferreira, Carlos Alberto Kamienski, Ana Lígia Scott

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The COVID-19 pandemic has enhanced the anti-vaccination movement in Brazil, supported by unscientific theories and false news and the possibility of wide communication through social networks such as Twitter, Facebook, and YouTube. The World Health Organization (WHO) classified the large volume of information on the subject against COVID-19 as an Infodemic. In this paper, we present a protocol to identify polarizing users (called polarizers) and study the profiles of Brazilian polarizers on Twitter (renamed to X some weeks ago). We analyzed polarizing interactions on Twitter (in Portuguese) to identify the main polarizers and how the conflicts they caused influenced the COVID-19 vaccination rate throughout the pandemic. This protocol uses data from this social network, graph theory, Java, and R-studio scripts to model and analyze the data. The information about the vaccination rate was obtained in a public database for the government called OpenDataSus. The results present the profiles of Twitter’s Polarizer (political position, gender, professional activity, immunization opinions). We observed that social and political events influenced the participation of these different profiles in conflicts and the vaccination rate.

Keywords: Twitter, polarization, vaccine, Brazil

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Authors: Amir B. Khoshnevis, Morteza Mirhosseini

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The paper deals with a sub-part of an extensive research program on the wake survey method in various Reynolds numbers and angles of attack. This research experimentally investigates the wake flow characteristics behind S823 and S822 airfoils in which designed for small wind turbines. Velocity measurements determined by using hot-wire anemometer. Data acquired in the wake of the airfoil at locations(c is the chord length): 0.01c - 3c. Reynolds number increased due to increase of free stream velocity. Results showed that mean velocity profiles depend on the angle of attack and location of data collections. Data acquired at the low Reynolds numbers (smaller than 10^5). Effects of Reynolds numbers on the mean velocity profiles are more significant in near locations the trailing edge and these effects decrease by taking distance from trailing edge toward downstream. Mean velocity profiles region increased by increasing the angle of attack, except for 7°, and also the maximum velocity deficit (velocity defect) increased. The difference of mean velocity in and out of the wake decreased by taking distance from trailing edge, and mean velocity profile become wider and more uniform.

Keywords: angle of attack, Reynolds number, velocity deficit, separation

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Authors: Ling Dai

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Surface-sensing devices such as atomic force microscope have been widely used to characterize the surface structure and properties of nanoscale polymer films. However, using molecular dynamics simulations, we show that there is intrinsic and unavoidable inelastic deformation at polymer surfaces induced by the sensing tip. For linear chain polymers like perfluoropolyether, such tip-induced deformation derives from the differences in the atomic interactions which are atomic specie-based Van der Waals interactions, and resulting in atomic shuffling and causing inelastic alternation in both molecular structures and mechanical properties at the regions of the polymer surface. For those aromatic chain polymers like epoxy, the intrinsic deformation is depicted as the intra-chain rotation of aromatic rings and kinking of linear atomic connections. The present work highlights the need to reinterpret the data obtained from surface-sensing tests by considering this intrinsic inelastic deformation occurring at polymer surfaces.

Keywords: polymer, surface, nano, molecular dynamics

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Authors: Sanja O. Podunavac-Kuzmanović, Strahinja Z. Kovačević, Lidija R. Jevrić

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Prion is a protein substance whose certain form is considered as infectious agent. It is presumed to be the cause of the transmissible spongiform encephalopathies (TSEs). The protein it is composed of, called PrP, can fold in structurally distinct ways. At least one of those 3D structures is transmissible to other prion proteins. Prions can be found in brain tissue of healthy people and have certain biological role. The structure of prions naturally occurring in healthy organisms is marked as PrPc, and the structure of infectious prion is labeled as PrPSc. PrPc may play a role in synaptic plasticity and neuronal development. Also, it may be required for neuronal myelin sheath maintenance, including a role in iron uptake and iron homeostasis. PrPSc can be considered as an environmental pollutant. The main aim of this study was to carry out the molecular modeling and calculation of molecular descriptors (lipophilicity, physico-chemical and topological descriptors) of structurally diverse compounds which can be considered as anti-prion agents. Molecular modeling was conducted applying ChemBio3D Ultra version 12.0 software. The obtained 3D models were subjected to energy minimization using molecular mechanics force field method (MM2). The cutoff for structure optimization was set at a gradient of 0.1 kcal/Åmol. The Austin Model 1 (AM-1) was used for full geometry optimization of all structures. The obtained set of molecular descriptors is applied in analysis of similarities and dissimilarities among the tested compounds. This study is an important step in further development of quantitative structure-activity relationship (QSAR) models, which can be used for prediction of anti-prion activity of newly synthesized compounds.

Keywords: chemometrics, molecular modeling, molecular descriptors, prions, QSAR

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Authors: Robert Jacobsen

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Flood inundation maps (FIMs) are an essential tool in communicating flood threat scenarios to the public as well as in floodplain governance. With an increasing demand for online raster FIMs, the FIM State-of-the-Practice (SOP) is rapidly advancing to meet the dual requirements for high-resolution and high-accuracy—or High-Definition. Importantly, today’s technology also enables the resolution of problems of local—neighborhood-scale—bias errors that often occur in FIMs, even with the use of SOP two-dimensional flood modeling. To facilitate the development of HD-FIMs, a new GIS method--Raster Adjustment with Scenario Profiles, RASPTM—is described for adjusting kernel raster FIMs to match refined scenario profiles. With RASPTM, flood professionals can prepare HD-FIMs for a wide range of scenarios with available kernel rasters, including kernel rasters prepared from vector FIMs. The paper provides detailed procedures for RASPTM, along with an example of applying RASPTM to prepare an HD-FIM for the August 2016 Flood in Louisiana using both an SOP kernel raster and a kernel raster derived from an older vector-based flood insurance rate map. The accuracy of the HD-FIMs achieved with the application of RASPTM to the two kernel rasters is evaluated.

Keywords: hydrology, mapping, high-definition, inundation

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Authors: Abdulmannan Fadel

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Arabinoxylan is a non-starch polysaccharide (NSP), which is one of the most important polysaccharides contained within cereal grains. Wheat endosperm pentosan and rice bran contain a significant amount of arabinoxylan (7% in rice bran and 10-12% in wheat endosperm pentosan). Several methods have been used for arabinoxylan extraction with varying degrees of success e.g. enzymatic and alkaline treatment. Yet, the use of extrusion alone as a pre-treatment to increase the yield and reduce the molecular weight in wheat endosperm pentosan and rice bran has not been investigated. The samples (wheat pentosan and rice bran) were extruded using a Twin-screw extruder at a range of screw speeds (80 and 160 rpm) and barrel temperatures range (80 to 140°C) with a throughput of 30 Kg hr-1 and moisture content of 25%. Arabinoxylans were extracted with water and the extraction yield and molecular weight was determined using size exclusion high-pressure liquid chromatography system. It was found that increasing screw speed from 80 rpm to 160 rpm, did not effect the extraction yield (p < 0.05) of arabinoxylan from either the wheat endosperm pentosan or the rice bran. However, the molecular weight of the extracted arabinoxylans from pentosan was found to decrease with increasing screw speed in wheat endosperm pentosan. These low molecular weight arabinoxylans have been suggested as immunomodulators.

Keywords: arabinoxylans, extrusion, wheat endosperm pentosan, rice bran

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Authors: Alvyra Galkienė, Ona Monkevičienė

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The full participation of all pupils in the overall educational process is defined by the concept of inclusive education, which is gradually evolving in education policy and practice. It includes the full participation of all pupils in a shared learning experience and educational practices that address barriers to learning. Inclusive education applying the principles of Universal Design for Learning (UDL), which includes promoting students' involvement in learning processes, guaranteeing a deep understanding of the analysed phenomena, initiating self-directed learning, and using e-tools to create a barrier-free environment, is a prerequisite for the personal success of each pupil. However, the sustainability of quality education is affected by the transformation of education systems. This was particularly evident during the period of the forced transition from contact to distance education in the COVID-19 pandemic. Research Problem: The transformation of the educational environment from real to virtual one and the loss of traditional forms of educational support highlighted the need for new research, revealing the individual profiles of teachers using UDL-based learning and the pathways of sustainable transfer of successful practices to non-conventional learning environments. Research Methods: In order to identify individual latent teacher profiles that encompass the essential components of UDL-based inclusive teaching and direct leadership of students' learning, the quantitative analysis software Mplius was used for latent profile analysis (LPA). In order to reveal proven, i.e., sustainable, pathways for the transit of the components of UDL-based inclusive learning to distance learning, latent profile transit analysis (LPTA) via Mplius was used. An online self-reported questionnaire was used for data collection. It consisted of blocks of questions designed to reveal the experiences of subject teachers in contact and distance learning settings. 1432 Lithuanian, Latvian, and Estonian subject teachers took part in the survey. Research Results: The LPA analysis revealed eight latent teacher profiles with different characteristics of UDL-based inclusive education or traditional teaching in contact teaching conditions. Only 4.1% of the subject teachers had a profile characterised by a sustained UDL approach to teaching: promoting pupils' self-directed learning; empowering pupils' engagement, understanding, independent action, and expression; promoting pupils' e-inclusion; and reducing the teacher's direct supervision of the students. Other teacher profiles were characterised by limited UDL-based inclusive education either due to the lack of one or more of its components or to the predominance of direct teacher guidance. The LPTA analysis allowed us to highlight the following transit paths of teacher profiles in the extreme conditions of the transition from contact to distance education: teachers staying in the same profile of UDL-based inclusive education (sustainable transit) or jumping to other profiles (unsustainable transit in case of barriers), and teachers from other profiles moving to this profile (ongoing transit taking advantage of the changed new possibilities in the teaching process).

Keywords: distance education, latent teacher profiles, sustainable transit, UDL

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Authors: Yolanda Ramírez, Ángel Tejada, Agustín Baidez

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In the higher education setting, there is a current trend in society toward greater openness and transparency. The economic, social and political changes that have occurred in recent years in public sector universities (particularly the New Public Management, the Bologna Process and the emergence of the “third mission”) call for a wider disclosure of value created by universities to support fundraising activities, to ensure accountability in the use of public funds and the outcomes of research and teaching, as well as close relationships with industries and territories. The paper has two purposes: 1) to explore the intellectual capital (IC) disclosure in Spanish universities through their websites, and 2) to identify university profiles. This study applies a content analysis to analyze the institutional websites of Spanish public universities and a cluster analysis. The analysis reveals that Spanish universities’ website content usually relates to human capital, while structural and relational capitals are less widely disclosed. Our research identifies three behavioral profiles of Spanish universities with regard to the online disclosure of IC (universities more proactive, universities less proactive and universities adopt a middle position in this regard. The results can serve as encouragement to university managers to enhance online IC disclosure to meet the information needs of university stakeholders.

Keywords: universities, intellectual capital, disclosure, internet

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Authors: Charalambos C. Cleanthous, Ryan Sain, Tabitha Black, Stephen Vera, Suzanne Milton

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A concern when administering questionnaires is whether the participant is providing information that is accurate. The results may be invalid because the person is trying to present oneself in an unrealistic positive manner referred to as ‘faking good’, or in an unrealistic negative manner known as ‘faking bad’. The Balanced Inventory of Desirable Responding (BIDR) was used to assess commercial pilots’ responses on the two subscales of the BIDR: impression management (IM) and self-deceptive enhancement (SDE) that result in high or low scores. Thus, the BIDR produces four valid profiles: IM low and SDE low, IM high and SDE low, IM low and SDE high, and IM high and SDE high. The various profiles were used to compare the respondents’ answers to crew resource management (CRM) items developed from the USA Federal Aviation Administration’s (FAA) guidelines for CRM composition and training. Of particular interest were the results on the IM subscale. The comparisons between those scoring high (lying or faking) versus those low on the IM suggest that there were significant differences regarding their views of the various dimensions of CRM. One of the more disconcerting conclusions is that the high IM scores suggest that the pilots were trying to impress rather than honestly answer the questions regarding their CRM training and practice.

Keywords: USA commercial pilots, crew resource management, faking, social desirability

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Authors: Hafiz Md. HasanBabu, Khandaker Mohammad Mohi Uddin, Md. IstiakJaman Ami, Rahat Hossain Faisal

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Computing in biomolecular programming performs through the different types of reactions. Proteins and nucleic acids are used to store the information generated by biomolecular programming. DNA (Deoxyribose Nucleic Acid) can be used to build a molecular computing system and operating system for its predictable molecular behavior property. The DNA device has clear advantages over conventional devices when applied to problems that can be divided into separate, non-sequential tasks. The reason is that DNA strands can hold so much data in memory and conduct multiple operations at once, thus solving decomposable problems much faster. Programmable Logic Array, abbreviated as PLA is a programmable device having programmable AND operations and OR operations. In this paper, a DNA PLA is designed by different molecular operations using DNA molecules with the proposed algorithms. The molecular PLA could take advantage of DNA's physical properties to store information and perform calculations. These include extremely dense information storage, enormous parallelism, and extraordinary energy efficiency.

Keywords: biological systems, DNA computing, parallel computing, programmable logic array, PLA, DNA

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Authors: Vigen Barkhudaryan

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The influence of external effects (γ-, UV–radiations, high temperature) in presence of air oxygen on structural transformations of low-density polyethylene (LDPE) have been investigated dependent on the polymers’ thickness, the intensity and the dose of external actions. The methods of viscosimetry, light scattering, turbidimetry and gelation measuring were used for this purpose. The comparison of influence of external effects on LDPE shows, that the destruction and cross-linking processes of macromolecules proceed simultaneously with all kinds of external effects. A remarkable growth of average molecular mass of LDPE along with the irradiation doses and heat treatment exposure growth was established. It was linear for the mass average molecular mass and at the initial doses is mainly the result of the increase of the macromolecular branching. As a result, the macromolecular hydrodynamic volumes have been changed, and therefore the dependence of viscosity average molecular mass on the doses was going through the minimum at initial doses. A significant change of molecular mass, sizes and shape of macromolecules of LDPE occurs under the influence of external effects. The influence is limited only by diffusion of oxygen during -irradiation and heat treatment. At UV–irradiation the influence is limited both by diffusion of oxygen and penetration of radiation. Consequently, the molecular transformations are deeper and evident in case of -irradiation, as soon as the polymer is transformed in a whole volume. It was also established, that the mechanism of molecular transformations in polymers from the surface layer distinctly differs from those of the sample deeper layer. A comparison of the results of these investigations allows us to conclude, that the mechanisms of influence of investigated external effects on polyethylene are similar.

Keywords: cross-linking, destruction, high temperature, LDPE, γ-radiations, UV-radiations

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Authors: Asho Ali

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Tuberculosis is a disease of grave concern which infects one-third of the global population. The high incidence of tuberculosis is further compounded by the increasing emergence of drug resistant strains including multi drug resistant (MDR). Global incidence MDR-TB is ~4%. Molecular epidemiological studies, based on the assumption that patients infected with clustered strains are epidemiologically linked, have helped understand the transmission dynamics of disease. It has also helped to investigate the basis of variation in Mycobacterium tuberculosis (MTB) strains, differences in transmission, and severity of disease or drug resistance mechanisms from across the globe. This has helped in developing strategies for the treatment and prevention of the disease including MDR.

Keywords: Mycobcaterium tuberculosis, molecular epidemiology, drug resistance, disease

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Authors: Sijie Fu, Pascal-Henry Biwolé, Christian Mathis

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Among modern airflow measurement methods, Particle Image Velocimetry (PIV) and Particle Tracking Velocimetry (PTV), as visualized and non-instructive measurement techniques, are playing more important role. This paper conducts a comparative experimental study for airflow measurement employing both techniques with the same condition. Velocity vector fields, velocity contour fields, voticity profiles and turbulence profiles are selected as the comparison indexes. The results show that the performance of both PIV and PTV techniques for airflow measurement is satisfied, but some differences between the both techniques are existed, it suggests that selecting the measurement technique should be based on a comprehensive consideration.

Keywords: airflow measurement, comparison, PIV, PTV

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Authors: Sekkal Nawel, Mahammed Nadir

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The proliferation of online activities on Online Social Networks (OSNs) has captured significant user attention. However, this growth has been hindered by the emergence of fraudulent accounts that do not represent real individuals and violate privacy regulations within social network communities. Consequently, it is imperative to identify and remove these profiles to enhance the security of OSN users. In recent years, researchers have turned to machine learning (ML) to develop strategies and methods to tackle this issue. Numerous studies have been conducted in this field to compare various ML-based techniques. However, the existing literature still lacks a comprehensive examination, especially considering different OSN platforms. Additionally, the utilization of bio-inspired algorithms has been largely overlooked. Our study conducts an extensive comparison analysis of various fake profile detection techniques in online social networks. The results of our study indicate that supervised models, along with other machine learning techniques, as well as unsupervised models, are effective for detecting false profiles in social media. To achieve optimal results, we have incorporated six bio-inspired algorithms to enhance the performance of fake profile identification results.

Keywords: machine learning, bio-inspired algorithm, detection, fake profile, system, social network

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Authors: Joao Vicente Pereira Fernandez

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In the context of a democratic crisis, a new wave of authoritarianism prompts domineering male figures to leadership posts worldwide. Although the gendered aspect of this phenomenon has been reasonably documented, recent studies have focused on high-level commanding posts, such as those of president and prime-minister, leaving other positions of political power with limited attention. This natural focus of investigation, however powerful, seems to have restricted our understanding of the phenomenon by precluding a more thorough inquiry of its gendered aspects and its consequences for political representation as a whole. Trying to fill this gap, in recent research, we examined the election results of Jair Bolsonaro’s party for the Legislative Branch in 2018. We found that the party's proportion of non-male representatives was on average, showing it provided reasonable access of women to the legislature in a comparative perspective. However, and perhaps more intuitively, we also found that the elected members of Bolsonaro’s party performed very gendered roles, which allowed us to draw the first lines of the representative profiles gathered around the new-right in Brazil. These results unveiled new horizons for further research, addressing topics that range from the role of women for the new-right on Brazilian institutional politics to the relations between these profiles of representatives, their agendas, and political and electoral strategies. This article aims to deepen the understanding of some of these profiles in order to lay the groundwork for the development of the second research agenda mentioned above. More specifically, it focuses on two out of the three profiles that were grasped predominantly, if not entirely, from masculine subjects during our last research, with the objective of portraying the masculinity standards mobilized and promoted by them. These profiles –the entrepreneur and the army man – were chosen to be developed due to their proximity to both liberal and authoritarian views, and, moreover, because they can possibly represent two facets of the new-right that were integrated in a certain way around Bolsonaro in 2018, but that can be reworked in the future. After a brief introduction of the literature on masculinity and politics in times of democratic crisis, we succinctly present the relevant results of our previous research and then describe these two profiles and their masculinities in detail. We adopt a combination of ethnography and discourse analysis, methods that allow us to make sense of the data we collected on our previous research as well as of the data gathered for this article: social media posts and interactions between the elected members that inspired these profiles and their supporters. Finally, we discuss our results, presenting our main argument on how these descriptions provide a further understanding of the gendered aspect of liberal authoritarianism, from where to better apprehend its political implications in Brazil.

Keywords: Brazilian politics, gendered politics, masculinities, new-right

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Authors: Salem El-Tohami Ashoor

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A novel new vanadium (IV) complexes incorporating the chelating diamido cyclopentadienyl {ArN(CH2)3NAr)}2-((ηn-Cp)Cp)} (Ar = 2,6-Pri2C6H3)(Cp = C5H5 and n = 1,2,3,4 and 5) have been studied with calculation of the properties of species involved in various of cyclopentadienyl reaction. These were carried out under investigation of density functional theory (DFT) calculation, and comparing together. Other methods, explicitly including electron correlation, are necessary for more accurate calculations; MB3LYP (Becke) (Lee–Yang–Parr) level of theory often being used to obtain more exact results. These complexes were estimated of electronic energy for molecular system, because it accounts for all electron correlation interactions. The optimised of [V(ArN(CH2)3NAr)2Cl(η5-Cp)] (Ar = 2,6-Pri2C6H3 and Cp= C5H5) was found to be thermally more stable than others of vanadium cyclopentadienyl. In the meantime the complex [V(ArN(CH2)3NAr)2Cl(η1-Cp)] (Ar = 2,6-Pri2C6H3 and Cp= C5H5) which is showed a low thermal stability in case of the just one carbon of cyclopentadienyl can be insertion with vanadium metal centre. By using Dewar-Chatt-Duncanson model, as a basis of the molecular orbital (MO) analysis and showed the highest occupied molecular orbital (HOMO) and lowest occupied molecular orbital LUMO.

Keywords: vanadium (IV) cyclopentadienyl complexes, DFT, MO, HOMO, LUMO

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Authors: Mehmet Halkaci, Ekrem Öztürk, Mevlüt Türköz, H. Selçuk Halkacı

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Hydromechanical deep drawing (HMD) process is an advanced manufacturing process used to form deep parts with only one forming step. In this process, sheet metal blank can be drawn deeper by means of fluid pressure acting on sheet surface in the opposite direction of punch movement. High limiting drawing ratio, good surface quality, less springback characteristic and high dimensional accuracy are some of the advantages of this process. The performance of the HMD process is affected by various process parameters such as fluid pressure, blank holder force, punch-die radius, pre-bulging pressure and height, punch diameter, friction between sheet-die and sheet-punch. The fluid pressure and bank older force are the main loading parameters and affect the formability of HMD process significantly. The punch diameter also influences the limiting drawing ratio (the ratio of initial sheet diameter to punch diameter) of the sheet metal blank. In this research, optimal loading (fluid pressure and blank holder force) profiles were determined for AA 5754-O sheet material through fuzzy control algorithm developed in previous study using LS-DYNA finite element analysis (FEA) software. In the preceding study, the fuzzy control algorithm was developed utilizing geometrical criteria such as thinning and wrinkling. In order to obtain the final desired part with the developed algorithm in terms of the punch diameter requested, the effect of punch diameter, which is the one of the process parameters, on loading profiles was investigated separately using blank thickness of 1 mm. Thus, the practicality of the previously developed fuzzy control algorithm with different punch diameters was clarified. Also, thickness distributions of the sheet metal blank along a curvilinear distance were compared for the FEA in which different punch diameters were used. Consequently, it was found that the use of different punch diameters did not affect the optimal loading profiles too much.

Keywords: Finite Element Analysis (FEA), fuzzy control, hydromechanical deep drawing, optimal loading profiles, punch diameter

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Authors: Amel Hannech, Mehdi Adda, Hamid Mcheick

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In computer science, the purpose of finding useful information is still one of the most active and important research topics. The most popular application of information retrieval (IR) are Search Engines, they meet users' specific needs and aim to locate the effective information in the web. However, these search engines have some limitations related to the relevancy of the results and the ease to explore those results. In this context, we proposed in previous works a Multi-Space Search Engine model that is based on a multidimensional interpretation universe. In the present paper, we integrate an additional dimension that allows to offer users new research experiences. The added component is based on creating user profiles and calculating the similarity between them that then allow the use of collaborative filtering in retrieving search results. To evaluate the effectiveness of the proposed model, a prototype is developed. The experiments showed that the additional dimension has improved the relevancy of results by predicting the interesting items of users based on their experiences and the experiences of other similar users. The offered personalization service allows users to approve the pertinent items, which allows to enrich their profiles and further improve research.

Keywords: information retrieval, v-facets, user behavior analysis, user profiles, topical ontology, association rules, data personalization

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Authors: Sina Moradi, Sanly Liu, Christopher W. K. Chow, John Van Leeuwen, David Cook, Mary Drikas, Soha Habibi, Rose Amal

Abstract:

In recent years, chloramine has been widely used for both primary and secondary disinfection. However, a major concern with the use of chloramine as a secondary disinfectant is the decay of chloramine and nitrification occurrence. The management of chloramine decay and the prevention of nitrification are critical for water utilities managing chloraminated drinking water distribution systems. The detection and monitoring of nitrification episodes is usually carried out through measuring certain water quality parameters, which are commonly referred to as indicators of nitrification. The approach taken in this study was to collect water samples from different sites throughout a drinking water distribution systems, Tailem Bend – Keith (TBK) in South Australia, and analyse the samples by high performance size exclusion chromatography (HPSEC). We investigated potential association between the water qualities from HPSEC analysis with chloramine decay and/or nitrification occurrence. MATLAB 8.4 was used for data processing of HPSEC data and chloramine decay. An increase in the absorbance signal of HPSEC profiles at λ=230 nm between apparent molecular weights of 200 to 1000 Da was observed at sampling sites that experienced rapid chloramine decay and nitrification while its absorbance signal of HPSEC profiles at λ=254 nm decreased. An increase in absorbance at λ=230 nm and AMW < 500 Da was detected for Raukkan CT (R.C.T), a location that experienced nitrification and had significantly lower chloramine residual (<0.1 mg/L). This increase in absorbance was not detected in other sites that did not experience nitrification. Moreover, the UV absorbance at 254 nm of the HPSEC spectra was lower at R.C.T. than other sites. In this study, a chloramine residual index (C.R.I) was introduced as a new indicator of chloramine decay and nitrification occurrence, and is defined based on the ratio of area underneath the HPSEC spectra at two different wavelengths of 230 and 254 nm. The C.R.I index is able to indicate DS sites that experienced nitrification and rapid chloramine loss. This index could be useful for water treatment and distribution system managers to know if nitrification is occurring at a specific location in water distribution systems.

Keywords: nitrification, HPSEC, chloramine decay, chloramine residual index

Procedia PDF Downloads 272

Authors: Farzad Khajavi, Farzaneh Jalilfar, Faranak Jafari, Leila Shokrani

Abstract:

Formulation of Ranolazine in the form of extended-release tablet in 500 mg dosage form was performed using Eudragit L100-55 as a retarding agent. Drug-release profiles were investigated in comparison with the reference Ranexa extended-release 500 mg tablet. F₂ and f₁ were calculated as 64.16 and 8.53, respectively. According to Peppas equation, the release of drug is controlled by diffusion (n=0.5). The tablets were put into accelerated stability conditions (40 °C, 75% humidity) for 3 and 6 months. The dissolution release profiles and other physical and chemical characteristics of the tablets confirmed the robustness and stability of formulation in this condition.

Keywords: drug release, extended-release tablet, ranolazine, stability

Procedia PDF Downloads 127

Authors: Said Belaaouad

Abstract:

This study aimed to explore the quantitative structure-activity relationship (QSAR) of 1,2,4-Triazine-3(2H)-one derivative as a potential anticancer agent against breast cancer. The electronic descriptors were obtained using the Density Functional Theory (DFT) method, and a multiple linear regression techniques was employed to construct the QSAR model. The model exhibited favorable statistical parameters, including R2=0.849, R2adj=0.656, MSE=0.056, R2test=0.710, and Q2cv=0.542, indicating its reliability. Among the descriptors analyzed, absolute electronegativity (χ), total energy (TE), number of hydrogen bond donors (NHD), water solubility (LogS), and shape coefficient (I) were identified as influential factors. Furthermore, leveraging the validated QSAR model, new derivatives of 1,2,4-Triazine-3(2H)-one were designed, and their activity and pharmacokinetic properties were estimated. Subsequently, molecular docking (MD) and molecular dynamics (MD) simulations were employed to assess the binding affinity of the designed molecules. The Tubulin colchicine binding site, which plays a crucial role in cancer treatment, was chosen as the target protein. Through the simulation trajectory spanning 100 ns, the binding affinity was calculated using the MMPBSA script. As a result, fourteen novel Tubulin-colchicine inhibitors with promising pharmacokinetic characteristics were identified. Overall, this study provides valuable insights into the QSAR of 1,2,4-Triazine-3(2H)-one derivative as potential anticancer agent, along with the design of new compounds and their assessment through molecular docking and dynamics simulations targeting the Tubulin-colchicine binding site.

Keywords: QSAR, molecular docking, ADMET, 1, 2, 4-triazin-3(2H)-ones, breast cancer, anticancer, molecular dynamic simulations, MMPBSA calculation

Procedia PDF Downloads 65