Search results for: electron-ion interaction pseudopotential

Authors: Reza Ferdousi, Reza Safdari, Yadollah Omidi

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Drug-drug interactions (DDIs) are main cause of the adverse drug reactions and nature of the functional and molecular complexity of drugs behavior in human body make them hard to prevent and treat. With the aid of new technologies derived from mathematical and computational science the DDIs problems can be addressed with minimum cost and efforts. Market basket analysis is known as powerful method to identify co-occurrence of thing to discover patterns and frequency of the elements. In this research, we used market basket analysis to identify important bio-elements in DDIs occurrence. For this, we collected all known DDIs from DrugBank. The obtained data were analyzed by market basket analysis method. We investigated all drug-enzyme, drug-carrier, drug-transporter and drug-target associations. To determine the importance of the extracted bio-elements, extracted rules were evaluated in terms of confidence and support. Market basket analysis of the over 45,000 known DDIs reveals more than 300 important rules that can be used to identify DDIs, CYP 450 family were the most frequent shared bio-elements. We applied extracted rules over 2,000,000 unknown drug pairs that lead to discovery of more than 200,000 potential DDIs. Analysis of the underlying reason behind the DDI phenomena can help to predict and prevent DDI occurrence. Ranking of the extracted rules based on strangeness of them can be a supportive tool to predict the outcome of an unknown DDI.

Keywords: drug-drug interaction, market basket analysis, rule discovery, important bio-elements

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Authors: Jiwuer Jilili, Iogann Tolbatov, Mousumi U. Kahaly

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Metal to insulator transition and interfacial magnetism of the LaNiO₃ based superlattice are main interest due to thickness dependent electronic response and tunable magnetic behavior. We investigate the structural, electronic, and magnetic properties of recently experimentally synthesized (LaNiO₃)n/(CaMnO₃)m superlattices with varying LaNiO₃ thickness using density functional theory. The effect of the on-site Coulomb interaction is discussed. In switching from zero to finite U value for Ni atoms, LaNiO₃ shows transitions from half-metallic to metallic character, while spinning ordering changes from paramagnetic to ferromagnetic (FM). For CaMnO₃, U < 3 eV on Mn atoms results in G-type anti-FM spin ordering whereas increasing U value yields FM ordering. In superlattices, metal to insulator transition was achieved with a reduction of LaNiO₃ thickness. The system with one layer of LaNiO₃ yields insulating character. Increasing LaNiO₃ to two layers and above results in the onset of the metallic character with a major contribution from Ni and Mn 3d eg states. Our results for interfacial ferromagnetism, induced Ni magnetic moments and novel antiferromagnetically coupled Ni atoms are consistent with the recent experimental findings. The possible origin of the emergent magnetism is proposed in terms of the exchange interaction and Anderson localization.

Keywords: density functional theory, interfacial magnetism, metal-insulator transition, Ni magnetism.

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Authors: Olusola Omolola Olafuyi, Michael Coleman, Raj Kumar Singh Badhan

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Introduction: Malaria in pregnancy has morbidity and mortality implication on both mother and unborn child. Piperaquine (PQ) based antimalarial treatment is emerging as a choice antimalarial for pregnant women in the face of resistance to current antimalarial treatment recommendation in pregnancy. Physiological and biochemical changes in pregnant women may affect the pharmacokinetics of the antimalarial drug in these. In malaria endemic regions other infectious diseases like HIV/AIDs are prevalent. Pregnant women who are co-infected with malaria and HIV/AID are at even more greater risk of death not only due to complications of the diseases but also due to drug-drug interactions (DDIs) between antimalarials (AMT) and antiretroviral (ARVs). In this study, physiologically based pharmacokinetic (PBPK) modelling was used to investigate the effect of physiological and biochemical changes on the impact of ARV mediated DDIs in pregnant women in three countries. Method: A PBPK model for PQ was developed on SimCYP® using published physicochemical and pharmacokinetic data of PQ from literature, this was validated in three customized population groups from Thailand, Sudan and Papua New Guinea with clinical data. Validation of PQ model was also done in presence of interaction with efavirenz (pre-validated on SimCYP®). Different albumin levels and pregnancy stages was simulated in the presence of interaction with standard doses of efavirenz and ritonavir. PQ day 7 concentration of 30ng/ml was used as the efficacy endpoint for PQ treatment.. Results: The median day 7 concentration of PQ remained virtually consistent throughout pregnancy and were satisfactory across the three population groups ranging from 26-34.1ng/ml; this implied the efficacy of PQ throughout pregnancy. DDI interaction with ritonavir and efavirenz resulted in modest effect on the day 7 concentrations of PQ with AUCratio ranging from 0.56-0.8 and 1.64-1.79 for efavirenz and ritonavir respectively over 10-40 gestational weeks, however, a reduction in human serum albumin level reflective of severe malaria resulted in significantly reduced the number of subjects attaining the PQ day 7 concentration in the presence of both DDIs. The model demonstrated that the DDI between PQ and ARV in pregnant women with different malaria severities can alter the pharmacokinetic of PQ.

Keywords: antiretroviral, malaria, piperaquine, pregnancy, physiologically-based pharmacokinetics

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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: Said M. AL-Mashaikhi, El-Said I. El-Shafey, Fakhreldin O. Suliman, Saleh Al-Busafi

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Activated carbon (AC) was prepared from date palm leaflets via NaOH activation. AC was oxidized using nitric acid, producing oxidized activated carbon (OAC). OAC was surface functionalized using different amine surfactants, including methylamine (ONM), ethylamine (ONE), and diethylamine (ONDE) using the amide coupling process. Produced carbons were surface characterized for surface area and porosity, X-ray diffraction, SEM, FTIR, and TGA. AC surface area (580 m²/g) has shown a decrease in oxidation to 260 m²/g for OAC. On amine functionalization, the surface area has further decreased to 218, 108, and 20 m²/g on functionalization with methylamine, ethylamine, and diethylamine, respectively. FTIR and TGA showed that the nature of amine functionalization of AC is chemical. Methylene blue sorption was tested on these carbons in terms of kinetics and equilibrium. Sorption was found faster on amine-functionalized carbons than both AC and OAC, and this is due to hydrophobic interaction with the alkyl groups immobilized with data following pseudo second-order reaction. On the other hand, AC showed the slowest adsorption kinetic process due to the diffusion in the porous structure of AC. Sorption equilibrium data was found to follow the Langmuir sorption isotherm with maximum sorption found on ONE. Regardless of its lower surface area than activated carbon, ethylamine functionalized AC showed better performance than AC in terms of kinetics and equilibrium for dye removal.

Keywords: activated carbon, dye removal, functionalization, hydrophobic interaction, water treatment

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Authors: Hamilton V. Niculescu

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This paper discusses findings relating to people's engagement with mobile communication technologies and remote automated systems. This interdisciplinary study employs a constructivist grounded theory methodology, with qualitative data that was generated following in-depth semi-structured interviews with 18 people living in Ireland being corroborated with participants' observations and quantitative data. Additional data was collected following participants' remote interaction with six custom-built automated enclosures, located at six different sites around Dublin, Republic of Ireland. This paper argues that ownership and education play a vital role in people engaging with and adoption of new technologies. Analysis of participants' behavior and attitude towards Information Communication Technologies (ICT) suggests that innovations do not always improve peoples' social inclusion. Technological innovations are sometimes perceived as destroying communities and create a dysfunctional society. Moreover, the findings indicate that a lack of public information and support from Irish governmental institutions, as well as limited off-the-shelves availability, has led to low trust and adoption of renewable technologies. A limited variation in participants' behavior and interaction patterns with technologies was observed during the study. This suggests that people will eventually adopt new technologies according to their needs and experience, even though they initially rejected the idea of changing their lifestyle.

Keywords: automation, communication, ICT, renewables

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Authors: Fernanda Laureti T. Ferreira, Kazuo Nishimoto

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This paper presents a summary of the experience on videoconferencing tools that have been used to teach regular classes during this pandemic period in educational institutions in São Paulo, which tools and applications are most used and the challenges related to this mode of delivery. At this moment, the massive online education is not a choice of students or a structured development of education system, but a solution that emerged to attend urgent needs and it presents the opportunity to teach and learning available for the most students in this single time of social isolation that forced among others, this significant change for education, students, teachers, institutions and families. Distance education enables synchronous and asynchronous mode classes, and even though the current circumstances generate discomfort and uncertainty, on the other hand, there is a chance to promote a 'learning to learn'. The videoconference is a preferred choice of schools because synchronous mode to give more interaction between a group of students and teachers, but this mode requires specifics teacher competencies and skills, in addition to equipment and provision of adequate internet signal for all participants of the process. The approach is making use of known technical information about video conference tools and the results of search answered by a group of students, teachers, schools, and parents. The results presented refer to the perspectives of students and parents as respondents.

Keywords: distance education, interaction on education, online classes, synchronous e-learning, videoconference

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Authors: Afef Badri

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Metaphorical creativity does not constitute a static property of discourse. It is an interactive dynamic process created online. There has been a lack of research concerning online produced metaphorical creativity. This paper intends to account for metaphorical creativity in online talk-in-interaction as a dynamic process that emerges as discourse unfolds. It brings together insights from the emergentist approach to the study of metaphor in verbal interactions and insights from conceptual blending approach as a model for analysing online metaphorical constructions to propose a model for studying metaphorical creativity in interactive talk. The model is based on three focal points. First, metaphorical creativity is a dynamic emergent and open-to-change process that evolves in real time as interlocutors constantly blend and re-blend previous metaphorical contributions. Second, it is not a product of isolated individual minds but a joint achievement that is co-constructed and co-elaborated by interlocutors. The third and most important point is that the emergent process of metaphorical creativity is tightly shaped by contextual variables surrounding talk-in-interaction. It is grounded in the framework of interpretation of interlocutors. It is constrained by preceding contributions in a way that creates textual cohesion of the verbal exchange and it is also a goal-oriented process predefined by the communicative intention of each participant in a way that reveals the ideological coherence/incoherence of the entire conversation.

Keywords: communicative intention, conceptual blending, the emergentist approach, metaphorical creativity

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Authors: Ricardo Alberto Chiong Zevallos, Eduardo Moraes Rego Reis

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Pancreatic adenocarcinoma (PDAC) patients have a less than 10% 5-year survival rate. PDAC has no defined diagnostic and prognostic biomarkers. Gemcitabine is the first-line drug in PDAC and several other cancers. Long non-coding RNAs (lncRNAs) contribute to the tumorigenesis and are potential biomarkers for PDAC. Although lncRNAs aren’t translated into proteins, they have important functions. LncRNAs can decoy or recruit proteins from the epigenetic machinery, act as microRNA sponges, participate in protein translocation through different cellular compartments, and even promote chemoresistance. The chromatin remodeling enzyme EZH2 is a histone methyltransferase that catalyzes the methylation of histone 3 at lysine 27, silencing local expression. EZH2 is ambivalent, it can also activate gene expression independently of its histone methyltransferase activity. EZH2 is overexpressed in several cancers and interacts with lncRNAs, being recruited to a specific locus. EZH2 can be recruited to activate an oncogene or silence a tumor suppressor. The lncRNAs misregulation in cancer can result in the differential recruitment of EZH2 and in a distinct epigenetic landscape, promoting chemoresistance. The relevance of the EZH2-lncRNAs interaction to chemoresistant PDAC was assessed by Real Time quantitative PCR (RT-qPCR) and RNA Immunoprecipitation (RIP) experiments with naïve and gemcitabine-resistant PDAC cells. The expression of several lncRNAs and EZH2 gene targets was evaluated contrasting naïve and resistant cells. Selection of candidate genes was made by bioinformatic analysis and literature curation. Indeed, the resistant cell line showed higher expression of chemoresistant-associated lncRNAs and protein coding genes. RIP detected lncRNAs interacting with EZH2 with varying intensity levels in the cell lines. During RIP, the nuclear fraction of the cells was incubated with an antibody for EZH2 and with magnetic beads. The RNA precipitated with the beads-antibody-EZH2 complex was isolated and reverse transcribed. The presence of candidate lncRNAs was detected by RT-qPCR, and the enrichment was calculated relative to INPUT (total lysate control sample collected before RIP). The enrichment levels varied across the several lncRNAs and cell lines. The EZH2-lncRNA interaction might be responsible for the regulation of chemoresistance-associated genes in multiple cancers. The relevance of the lncRNA-EZH2 interaction to PDAC was assessed by siRNA knockdown of a lncRNA, followed by the analysis of the EZH2 target expression by RT-qPCR. The chromatin immunoprecipitation (ChIP) of EZH2 and H3K27me3 followed by RT-qPCR with primers for EZH2 targets also assess the specificity of the EZH2 recruitment by the lncRNA. This is the first report of the interaction of EZH2 and lncRNAs HOTTIP and PVT1 in chemoresistant PDAC. HOTTIP and PVT1 were described as promoting chemoresistance in several cancers, but the role of EZH2 is not clarified. For the first time, the lncRNA LINC01133 was detected in a chemoresistant cancer. The interaction of EZH2 with LINC02577, LINC00920, LINC00941, and LINC01559 have never been reported in any context. The novel lncRNAs-EZH2 interactions regulate chemoresistant-associated genes in PDAC and might be relevant to other cancers. Therapies targeting EZH2 alone weren’t successful, and a combinatorial approach also targeting the lncRNAs interacting with it might be key to overcome chemoresistance in several cancers.

Keywords: epigenetics, chemoresistance, long non-coding RNAs, pancreatic cancer, histone modification

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Authors: E. Obreque-Slier, F. Orellana-Rodríguez, R. López-Solís

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Phenolic compounds are secondary metabolites present in some foods, such as wine. Polyphenols comprise two main groups: flavonoids (anthocyanins, flavanols, and flavonols) and non-flavonoids (stilbenes and phenolic acids). Phenolic acids are low molecular weight non flavonoid compounds that are usually grouped into benzoic (gallic, vanillinic and protocatechuic acids) and cinnamic acids (ferulic, p-coumaric and caffeic acids). Likewise, tannic acid is an important polyphenol constituted mainly by gallic acid. Phenolic compounds are responsible for important properties in foods and drinks, such as color, aroma, bitterness, and astringency. Astringency is a drying, roughing, and sometimes puckering sensation that is experienced on the various oral surfaces during or immediately after tasting foods. Astringency perception has been associated with interactions between flavanols present in some foods and salivary proteins. Despite the quantitative relevance of phenolic acids in food and beverages, there is no information about its effect on salivary proteins and consequently on the sensation of astringency. The objective of this study was assessed the interaction of several phenolic acids (gallic, vanillinic, protocatechuic, ferulic, p-coumaric and caffeic acids) with saliva. Tannic acid was used as control. Thus, solutions of each phenolic acids (5 mg/mL) were mixed with human saliva (1:1 v/v). After incubation for 5 min at room temperature, 15-μL aliquots of the mixtures were dotted on a cellulose membrane and allowed to diffuse. The dry membrane was fixed in 50 g/L trichloroacetic acid, rinsed in 800 mL/L ethanol and stained for protein with Coomassie blue for 20 min, destained with several rinses of 73 g/L acetic acid and dried under a heat lamp. Both diffusion area and stain intensity of the protein spots were semiqualitative estimates for protein-tannin interaction (diffusion test). The rest of the whole saliva-phenol solution mixtures of the diffusion assay were centrifuged and fifteen-μL aliquots of each supernatant were dotted on a cellulose membrane, allowed to diffuse and processed for protein staining, as indicated above. In this latter assay, reduced protein staining was taken as indicative of protein precipitation (precipitation test). The diffusion of the salivary protein was restricted by the presence of each phenolic acids (anti-diffusive effect), while tannic acid did not alter diffusion of the salivary protein. By contrast, phenolic acids did not provoke precipitation of the salivary protein, while tannic acid produced precipitation of salivary proteins. In addition, binary mixtures (mixtures of two components) of various phenolic acids with gallic acid provoked a restriction of saliva. Similar effect was observed by the corresponding individual phenolic acids. Contrary, binary mixtures of phenolic acid with tannic acid, as well tannic acid alone, did not affect the diffusion of the saliva but they provoked an evident precipitation. In summary, phenolic acids showed a relevant interaction with the salivary proteins, thus suggesting that these wine compounds can also contribute to the sensation of astringency.

Keywords: astringency, polyphenols, tannins, tannin-protein interaction

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Authors: Jaydip M. Desai, Antonio Valdevit, Arthur Ritter

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Robotic surgery is used to enhance minimally invasive surgical procedure. It provides greater degree of freedom for surgical tools but lacks of haptic feedback system to provide sense of touch to the surgeon. Surgical robots work on master-slave operation, where user is a master and robotic arms are the slaves. Current, surgical robots provide precise control of the surgical tools, but heavily rely on visual feedback, which sometimes cause damage to the inner organs. The goal of this research was to design and develop a real-time simulink based robotic system to study force feedback mechanism during instrument-object interaction. Setup includes three Velmex XSlide assembly (XYZ Stage) for three dimensional movement, an end effector assembly for forceps, electronic circuit for four strain gages, two Novint Falcon 3D gaming controllers, microcontroller board with linear actuators, MATLAB and Simulink toolboxes. Strain gages were calibrated using Imada Digital Force Gauge device and tested with a hard-core wire to measure instrument-object interaction in the range of 0-35N. Designed simulink model successfully acquires 3D coordinates from two Novint Falcon controllers and transfer coordinates to the XYZ stage and forceps. Simulink model also reads strain gages signal through 10-bit analog to digital converter resolution of a microcontroller assembly in real time, converts voltage into force and feedback the output signals to the Novint Falcon controller for force feedback mechanism. Experimental setup allows user to change forward kinematics algorithms to achieve the best-desired movement of the XYZ stage and forceps. This project combines haptic technology with surgical robot to provide sense of touch to the user controlling forceps through machine-computer interface.

Keywords: surgical robot, haptic feedback, MATLAB, strain gage, simulink

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Authors: N. Guru Prasath, Sangjin Ma, Chang-Wan Kim

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A butterfly valve is a quarter turn valve which is used to control the flow of a fluid through a section of pipe. Generally, butterfly valve is used in wide range of applications such as water distribution, sewage, oil and gas plants. In particular, butterfly valve with larger diameter finds its immense applications in hydro power plants to control the fluid flow. In-lieu with the constraints in cost and size to run laboratory setup, analysis of large diameter values will be mostly studied by computational method which is the best and inexpensive solution. For fluid and structural analysis, CFD and FEM software is used to perform large scale valve analyses, respectively. In order to perform above analysis in butterfly valve, the CAD model has to recreate and perform mesh in conventional software’s for various dimensions of valve. Therefore, its limitation is time consuming process. In-order to overcome that issue, python code was created to outcome complete pre-processing setup automatically in Salome software. Applying dimensions of the model clearly in the python code makes the running time comparatively lower and easier way to perform analysis of the valve. Hence, in this paper, an attempt was made to study the fluid-structure interaction (FSI) of butterfly valves by varying the valve angles and dimensions using python code in pre-processing software, and results are produced.

Keywords: butterfly valve, flow coefficient, automatic CFD analysis, FSI analysis

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Authors: Rajat Mittal, Jung Hee Seo, Jacob Turner, Harshal Raut

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The perpetual advancement in computational capabilities, coupled with the continuous evolution of software tools and numerical algorithms, is creating novel avenues for research, exploration, and application at the nexus of computational fluid and structural mechanics. Fish leverage their remarkably flexible bodies and fins to harness energy from vortices, propelling themselves with an elegance and efficiency that captivates engineers. Bats fly with unparalleled agility and speed by using their flexible membrane wings. Wave-assisted propulsion (WAP) systems, utilizing elastically mounted hydrofoils, convert wave energy into thrust. Each of these problems involves a complex and elegant interplay between fluid dynamics and structural mechanics. Historically, investigations into such phenomena were constrained by available tools, but modern computational advancements now facilitate exploration of these multi-physics challenges with an unprecedented level of fidelity, precision, and realism. In this work, the author will discuss projects that harness the capabilities of high-fidelity sharp-interface immersed boundary methods to address a spectrum of engineering and biological challenges involving fluid-structure interaction.

Keywords: immersed boundary methods, CFD, bioflight, fluid structure interaction

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Authors: Wen-Shyong Tzou, Chih-Ching Huang, Chin-Hwa Hu, Ying-Tsang Lo, Tun-Wen Pai, Chia-Yin Chiang, Chung-Hao Li, Hong-Jyuan Jian

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Plasmin plays an important role in the human circulatory system owing to its catalytic ability of fibrinolysis. The immediate injection of plasmin in patients of strokes has intrigued many scientists to design vectors that can transport plasmin to the desired location in human body. Here we predict the structure of human plasmin and investigate the interaction of plasmin with the gold-nanoparticle. Because the crystal structure of plasminogen has been solved, we deleted N-terminal domain (Pan-apple domain) of plasminogen and generate a mimic of the active form of this enzyme (plasmin). We conducted a simulated annealing process on plasmin and discovered a very large conformation occurs. Kringle domains 1, 4 and 5 had been observed to leave its original location relative to the main body of the enzyme and the original doughnut shape of this enzyme has been transformed to a V-shaped by opening its two arms. This observation of conformational change is consistent with the experimental results of neutron scattering and centrifugation. We subsequently docked the plasmin on the simulated gold surface to predict their interaction. The V-shaped plasmin could utilize its Kringle domain and catalytic domain to contact the gold surface. Our findings not only reveal the flexibility of plasmin structure but also provide a guide for the design of a plasmin-gold nanoparticle.

Keywords: docking, gold nanoparticle, molecular simulation, plasmin

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Authors: Maggie Hui

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Risk management is not a new concept; however, it is an uncharted area as applied to the translation process and translator training. Serving as one of the self-discovery activities in their practicum course, a two-cycle experiment was carried out with a class of 13 MA translation students with an attempt to explore their risk management while translating in a simulated setting that involves translator-client relations. To test the effects of the main variable of translators’ interaction with the simulated clients, the researcher employed control-group translators and two experiment groups (with Group A being the translator in Cycle 1 and the client in Cycle 2, and Group B on the client position in Cycle 1 and the translator position in Cycle 2). Experiment cycle 1 aims to explore if there would be any behavioral difference in risk management between translators with interaction with the simulated clients, i.e. experiment group A, and their counterparts without such interaction, i.e. control group. Design of Cycle 2 concerns the order of playing different roles of the translator and client in the experiment, and provides information to compare behavior of translators of the two experiment groups. Since this is process-oriented research, it is necessary to hypothesize what was happening in the translators’ minds. The researcher made use of a user-friendly screen-voice recording freeware to record subjects’ screen activities, including every word the translator typed and every change they made to the rendition, the websites they browsed and the reference tools they used, in addition to the verbalization of their thoughts throughout the process. The research observes the translation procedures subjects considered and finally adopted, and looks into the justifications for their procedures, in order to interpret their risk management. The qualitative and quantitative results of this study have some implications for translator training: (a) the experience of being a client seems to reinforce the translator’s risk aversion; (b) the use of role-playing simulation can empower students’ learning by enhancing their attitudinal or psycho-physiological competence, interpersonal competence and strategic competence; and (c) the screen-voice recordings serve as a helpful tool for learners to reflect on their rendition processes, i.e. what they performed satisfactorily and unsatisfactorily while translating and what they could do for improvement in future translation tasks.

Keywords: risk management, screen-voice recordings, simulated translator-client relations, translation pedagogy, translation process-oriented research

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Authors: Janneth Gonzalez, Marco Avila, George Barreto

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GRP78 participates in multiple functions in the cell during normal and pathological conditions, controlling calcium homeostasis, protein folding and unfolded protein response. GRP78 is located in the endoplasmic reticulum, but it can change its location under stress, hypoxic and apoptotic conditions. NF-κB represents the keystone of the inflammatory process and regulates the transcription of several genes related with apoptosis, differentiation, and cell growth. The possible relationship between GRP78-NF-κB could support and explain several mechanisms that may regulate a variety of cell functions, especially following brain injuries. Although several reports show interactions between NF-κB and heat shock proteins family members, there is a lack of information on how GRP78 may be interacting with NF-κB, and possibly regulating its downstream activation. Therefore, we assessed the computational predictions of the GRP78 (Chain A) and NF-κB complex (IkB alpha and p65) protein-protein interactions. The interaction interface of the docking model showed that the amino acids ASN 47, GLU 215, GLY 403 of GRP78 and THR 54, ASN 182 and HIS 184 of NF-κB are key residues involved in the docking. The electrostatic field between GRP78-NF-κB interfaces and molecular dynamic simulations support the possible interaction between the proteins. In conclusion, this work shed some light in the possible GRP78-NF-κB complex indicating key residues in this crosstalk, which may be used as an input for better drug design strategy targeting NF-κB downstream signaling as a new therapeutic approach following brain injuries.

Keywords: computational biology, protein interactions, Grp78, bioinformatics, molecular dynamics

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Authors: J. M. Mayoral, M. Anaya

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The urban and economic development of cities demands the construction of water use and flood control infrastructure. Likewise, it is necessary to determine the safety level of the structures built with the current standards and if it is necessary to define the reinforcement actions. The foregoing is even more important in structures of great importance, such as dams, since they imply a greater risk for the population in case of failure or undesirable operating conditions (e.g., seepage, cracks, subsidence). This article presents a methodology for determining the seismic integrity of dams in urban areas. From direct measurements of the dynamic properties using geophysical exploration and ambient seismic noise measurements, the seismic integrity of the concrete-faced rockfill dam selected as a case of study is evaluated. To validate the results, two accelerometer stations were installed (e.g., free field and crest of the dam). Once the dynamic properties were determined, three-dimensional finite difference models were developed to evaluate the dam seismic performance for different intensities of movement, considering the site response and soil-structure interaction effects. The seismic environment was determined from the uniform hazard spectra for several return periods. Based on the results obtained, the safety level of the dam against different seismic actions was determined, and the effectiveness of ambient seismic noise measurements in dynamic characterization and subsequent evaluation of the seismic integrity of urban dams was evaluated.

Keywords: risk, seismic, soil-structure interaction, urban dams

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Authors: Miguel Angel Garcia-Ruiz, Pedro Cesar Santana-Mancilla, Laura Sanely Gaytan-Lugo

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This paper describes the design and application of a short in-class project conducted in Algoma University’s Human-Computer Interaction (HCI) course taught at the Bachelor of Computer Science. The project was based on the Maker Movement (people using and reusing electronic components and everyday materials to tinker with technology and make interactive applications), where students applied low-cost and easy-to-use electronic components, the Arduino Uno microcontroller board, software tools, and everyday objects. Students collaborated in small teams by completing hands-on activities with them, making an interactive walking cane for blind people. At the end of the course, students filled out a Technology Acceptance Model version 2 (TAM2) questionnaire where they evaluated microcontroller boards’ applications in HCI classes. We also asked them about applying the Maker Movement in HCI classes. Results showed overall students’ positive opinions and response about using microcontroller boards in HCI classes. We strongly suggest that every HCI course should include practical activities related to tinkering with technology such as applying microcontroller boards, where students actively and constructively participate in teams for achieving learning objectives.

Keywords: maker movement, microcontrollers, learning, projects, course, technology acceptance

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Authors: Elena Kokkoni, Prasanna Kannappan, Ashkan Zehfroosh, Effrosyni Mavroudi, Kristina Strother-Garcia, James C. Galloway, Jeffrey Heinz, Rene Vidal, Herbert G. Tanner

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Early immobility affects the motor, cognitive, and social development. Current pediatric rehabilitation lacks the technology that will provide the dosage needed to promote mobility for young children at risk. The addition of socially assistive robots in early interventions may help increase the mobility dosage. The aim of this study is to examine the feasibility of an early intervention paradigm where non-walking infants experience independent mobility while socially interacting with robots. A dynamic environment is developed where both the child and the robot interact and learn from each other. The environment involves: 1) a range of physical activities that are goal-oriented, age-appropriate, and ability-matched for the child to perform, 2) the automatic functions that perceive the child’s actions through novel activity recognition algorithms, and decide appropriate actions for the robot, and 3) a networked visual data acquisition system that enables real-time assessment and provides the means to connect child behavior with robot decision-making in real-time. The environment was tested by bringing a two-year old boy with Down syndrome for eight sessions. The child presented delays throughout his motor development with the current being on the acquisition of walking. During the sessions, the child performed physical activities that required complex motor actions (e.g. climbing an inclined platform and/or staircase). During these activities, a (wheeled or humanoid) robot was either performing the action or was at its end point 'signaling' for interaction. From these sessions, information was gathered to develop algorithms to automate the perception of activities which the robot bases its actions on. A Markov Decision Process (MDP) is used to model the intentions of the child. A 'smoothing' technique is used to help identify the model’s parameters which are a critical step when dealing with small data sets such in this paradigm. The child engaged in all activities and socially interacted with the robot across sessions. With time, the child’s mobility was increased, and the frequency and duration of complex and independent motor actions were also increased (e.g. taking independent steps). Simulation results on the combination of the MDP and smoothing support the use of this model in human-robot interaction. Smoothing facilitates learning MDP parameters from small data sets. This paradigm is feasible and provides an insight on how social interaction may elicit mobility actions suggesting a new early intervention paradigm for very young children with motor disabilities. Acknowledgment: This work has been supported by NIH under grant #5R01HD87133.

Keywords: activity recognition, human-robot interaction, machine learning, pediatric rehabilitation

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Authors: Sadhana Shukla, Pushplata Singh, Nidhi Didwania

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Arbuscular mycorrhizal (AM) fungi are a highly advantageous and versatile group of fungi that significantly contribute to the formation of soil organic matter by creating a demand for plant carbon (C) and distributing it through below-ground hyphal biomass, regardless of their substantial contribution in enhancing net primary productivity and accumulating additional photosynthetic fixed C in the soil. The genetic role of AM fungi in carbon cycling is largely unexplored. In our study, we propose that AM fungi significantly interact with the soil, particularly: the provision of photosynthates by plants. We have studied the expression of AM fungi genes involved in CO₂ sequestration during host-plant interaction was investigated by qPCR studies. We selected Rhizophagus proliferus (AM fungi) and Oryza sativa (Rice) (inoculated with or without 200ppg AMF inoculums per plant) and investigated the effect of AM fungi on soil organic carbon (SOC) and rice growth under field conditions. Results thus provided faster SOC turnover, 35% increased nutrient uptake in plants and pronounced hyphal biomass of AM fungi which enhanced soil carbon storage by 15% in comparison to uninoculated plants. This study will offer a foundation for delving into various carbon-soil studies while also advancing our comprehension of the relationship between AM fungi and the sustainability of agricultural ecosystems.

Keywords: arbuscular mycorrhizal (AM) fungi, carbon sequestration, gene expression, soil health, plant development.

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Authors: Satyananda Patra, Venugopal Rayasam

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The quality of pellets produced is affected by quality and type of green pellets, amount of addition of binders and fluxing agents along with the provided firing conditions. The green pellet quality depends upon chemistry, mineralogy and granulometry of fines used for pellet making, the feed size, its moisture content and porosity. During firing of green pellets, ingredients present within reacts to form different phases and microstructure. So in turn, physical and metallurgical properties of pellets are influenced by amount and type of binder and flux addition, induration time and temperature. During iron making process, the metallurgical properties of fired pellets are decided by the type and amount of these phases and their chemistry. Green pelletizing and induration studies have been already carried out with magnetite and hematite ore fines but for Indian iron ores of high alumina content showing different pelletizing characters, these studies cannot be directly interpreted. The main objective of proposed research work is to understand the green pelletizing process and determine the water bentonite interaction at different levels. Swelling behavior of bentonite and microstructure of the green pellet are investigated. Conversion of iron ore fines into pellets, the key raw material and process variables that influence the pellet quality needs to be identified and a correlation should be established between them.

Keywords: iron ore, pelletization, binders, green pellets, microstructure

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Authors: Irina A. Gudkova, Yousra Demigha

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Scientific research is moving more and more towards the study of complex systems in several areas of economics, biology physics, and computer science. In this paper, we will work on complex systems in communication networks, Wireless Sensor Networks (WSN) that are considered as stochastic systems composed of interacting entities. The current advancements of the sensing in computing and communication systems is an investment ground for research in several tracks. A detailed presentation was made for the WSN, their use, modeling, different problems that can occur in their application and some solutions. The main goal of this work reintroduces the idea of mean field method since it is a powerful technique to solve this type of models especially systems that evolve according to a Continuous Time Markov Chain (CTMC). Modeling of a CTMC has been focused; we obtained a large system of interacting Continuous Time Markov Chain with population entities. The main idea was to work on one entity and replace the others with an average or effective interaction. In this context to make the solution easier, we consider a wireless sensor network as a multi-body problem and we reduce it to one body problem. The method was applied to a system of WSN modeled as a Markovian queue showing the results of the used technique.

Keywords: Continuous-Time Markov Chain, Hidden Markov Chain, mean field method, Wireless sensor networks

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Authors: Adriano Trono, Federico Pinto, Diego Turello, Marcelo A. Ceballos

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Numerical modeling of dynamic soil-structure interaction problems requires an adequate representation of the unbounded characteristics of the ground, material non-linearity of soils, and geometrical non-linearities such as large displacements due to rocking of the structure. In order to account for these effects simultaneously, it is often required that the equations of motion are solved in the time domain. However, boundary conditions in conventional finite element codes generally present shortcomings in fully absorbing the energy of outgoing waves. In this sense, the Perfectly Matched Layers (PML) technique allows a satisfactory absorption of inclined body waves, as well as surface waves. However, the PML domain is inherently unstable, meaning that it its instability does not depend upon the discretization considered. One way to stabilize the PML domain is to use multiaxial stretching functions. This development is questionable because some Jacobian terms of the coordinate transformation are not accounted for. For this reason, the resulting absorbing layer element is often referred to as "uncorrected M-PML” in the literature. In this work, the strong formulation of the "corrected M-PML” absorbing layer is proposed using multiaxial stretching functions that incorporate all terms of the coordinate transformation. The results of the stable model are compared with reference solutions obtained from extended domain models.

Keywords: mixed finite elements, multiaxial stretching functions, perfectly matched layer, soil-structure interaction

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Authors: Laurentiu Moruz, Jens Kitzhofer, Mircea Dinulescu

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The paper aims to extend the knowledge about jet behavior and jet interaction between five plane unventilated jets with large aspect ratio (AR). The distance between the single plane jets is two times the channel height. The experimental investigation applies 2D Particle Image Velocimetry (PIV) and static pressure measurements. Our study focuses on the influence of two different outlet nozzle geometries (triangular shape with 2 x 7.5° and blunt geometry) with respect to variation of Reynolds number from 5500 - 12000. It is shown that the outlet geometry has a major influence on the jet formation in terms of uniformity of velocity profiles downstream of the sudden expansion. Furthermore, we describe characteristic regions like converging region, merging region and combined region. The triangular outlet geometry generates most uniform velocity distributions in comparison to a blunt outlet nozzle geometry. The blunt outlet geometry shows an unstable behavior where the jets tend to attach to one side of the walls (ceiling) generating a large recirculation region on the opposite side. Static pressure measurements confirm the observation and indicate that the recirculation region is connected to larger pressure drop.

Keywords: 2D particle image velocimetry, parallel jet interaction, pressure drop, sudden expansion

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Authors: Gargi Ghoshal, Ashay Jain

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Microencapsulation of β-carotene was optimized by complex coacervation technique using casein/gum tragacanth (CAS/GT) coating as a function of pH, initial protein to polysaccharide mixing ratio (Pr:Ps), total biopolymer concentration, core material load, zeta potential, and ionic strength. This study was aimed to understand the influence of experimental parameters on the coacervation kinetics, the coacervate yield, and entrapment efficiency. At a Pr:Ps = 2:1, an optimum pH of complex coacervation was found 4.35, at which the intensity of electrostatic interaction was maximum. At these ratios of coating, the phase separation occurred the fastest and the final coacervate yield and entrapment efficiency was the highest. Varying the Pr: Ps shifted the value of optimum pH. This incident was due to the level of charge compensation of the CAS/GT complexes. Finally, electrostatic interaction and formation of coacervates between CAS and GT were confirmed by Fourier transform infra-red (FTIR) spectra. The size and surface properties of coacervates were studied using scanning electron microscopy (SEM). The resultant formulation (β-carotene loaded microcapsules) was evaluated for in vitro release study and antioxidant activity. Stability of encapsulated β-carotene was also evaluated under three levels of temperature (5, 25 and 40 °C) for 3 months. Encapsulation strongly increased the stability of micronutrients. Our results advocate potential of microcapsules as a novel carrier for the safeguard and sustained release of micronutrient.

Keywords: β-carotene, casein, complex coacervation, controlled release, gum tragacanth, microcapsules

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Authors: M. G. Shilina

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The interstate economic interaction phenomenon is complex. ‘Economic integration’, as one of its types, can be explored through the prism of international law, the theories of the world economy, politics and international relations. The most objective study of the phenomenon requires a comprehensive multifactoral approach. In new geopolitical realities, the problems of coexistence and possible interconnection of various mechanisms of interstate economic interaction are actively discussed. Currently, the Eurasian continent states support the direction to economic integration. At the same time, the existing international economic law fragmentation in Eurasia is seen as the important problem. The Eurasian space is characterized by a various types of interstate relations: international agreements (multilateral and bilateral), and a large number of cooperation formats (from discussion platforms to organizations aimed at deep integration). For their harmonization, it is necessary to have a clear vision to the phased international economic relations regulation options. In the conditions of rapid development of international economic relations, the modeling (including prognostic) can be optimally used as the main scientific method for presenting the phenomenon. On the basis of this method, it is possible to form the current situation vision and the best options for further action. In order to determine the most objective version of the integration development, the combination of several approaches were used. The normative legal approach- the descriptive method of legal modeling- was taken as the basis for the analysis. A set of legal methods was supplemented by the international relations science prognostic methods. The key elements of the model are the international economic organizations and states' associations existing in the Eurasian space (the Eurasian Economic Union (EAEU), the European Union (EU), the Shanghai Cooperation Organization (SCO), Chinese project ‘One belt-one road’ (OBOR), the Commonwealth of Independent States (CIS), BRICS, etc.). A general term for the elements of the model is proposed - the interstate interaction mechanisms (IIM). The aim of building a model of current and future Eurasian economic integration is to show optimal options for joint economic development of the states and IIMs. The long-term goal of this development is the new economic and political space, so-called the ‘Great Eurasian Community’. The process of achievement this long-term goal consists of successive steps. Modeling the integration architecture and dividing the interaction into stages led us to the following conclusion: the SCO is able to transform Eurasia into a single economic space. Gradual implementation of the complex phased model, in which the SCO+ plays a key role, will allow building an effective economic integration for all its participants, to create an economically strong community. The model can have practical value for politicians, lawyers, economists and other participants involved in the economic integration process. A clear, systematic structure can serve as a basis for further governmental action.

Keywords: economic integration, The Eurasian Economic Union, The European Union, The Shanghai Cooperation Organization, The Silk Road Economic Belt

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Authors: Misbah Javaid, Vladimir Estivill-Castro, Rene Hexel

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The field of robotics is advancing rapidly to the point where robots have become an integral part of the modern society. These robots collaborate and contribute productively with humans and compensate some shortcomings from human abilities and complement them with their skills. Effective teamwork of humans and robots demands to investigate the critical issue of trust. The field of human-computer interaction (HCI) has already examined trust humans place in technical systems mostly on issues like reliability and accuracy of performance. Early work in the area of expert systems suggested that automatic generation of explanations improved trust and acceptability of these systems. In this work, we augmented a robot with the user-invoked explanation generation proficiency. To measure explanations effect on human’s level of trust, we collected subjective survey measures and behavioral data in a human-robot team task into an interactive, adversarial and partial information environment. The results showed that with the explanation capability humans not only understand and recognize robot as an expert team partner. But, it was also observed that human's learning and human-robot team performance also significantly improved because of the meaningful interaction with the robot in the human-robot team. Moreover, by observing distinctive outcomes, we expect our research outcomes will also provide insights into further improvement of human-robot trustworthy relationships.

Keywords: explanation interface, adversaries, partial observability, trust building

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Authors: Rodolfo Lorbieski, Silvia Modesto Nassar

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Many supervised machine learning tasks require decision making across numerous different classes. Multi-class classification has several applications, such as face recognition, text recognition and medical diagnostics. The objective of this article is to analyze an adapted method of Stacking in multi-class problems, which combines ensembles within the ensemble itself. For this purpose, a training similar to Stacking was used, but with three levels, where the final decision-maker (level 2) performs its training by combining outputs from the tree-based pair of meta-classifiers (level 1) from Bayesian families. These are in turn trained by pairs of base classifiers (level 0) of the same family. This strategy seeks to promote diversity among the ensembles forming the meta-classifier level 2. Three performance measures were used: (1) accuracy, (2) area under the ROC curve, and (3) time for three factors: (a) datasets, (b) experiments and (c) levels. To compare the factors, ANOVA three-way test was executed for each performance measure, considering 5 datasets by 25 experiments by 3 levels. A triple interaction between factors was observed only in time. The accuracy and area under the ROC curve presented similar results, showing a double interaction between level and experiment, as well as for the dataset factor. It was concluded that level 2 had an average performance above the other levels and that the proposed method is especially efficient for multi-class problems when compared to binary problems.

Keywords: stacking, multi-layers, ensemble, multi-class

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Authors: Boukhadia Karima

Abstract:

The fluid mechanics is the study of fluid motion laws and their interaction with solid bodies, this project leads to illustrate this interaction with depth studies and approved by experiments on the wind tunnel TE44, ensuring the efficiency, accuracy and reliability of these tests on a NACA0015 profile. A symmetric NACA0015 was placed in a subsonic wind tunnel, and measurements were made of the pressure on the upper and lower surface of the wing and of the velocity across the vortex trailing downstream from the tip of the wing. The aim of this work is to investigate experimentally the scattered pressure profile in a free airflow and the aerodynamic forces acting on this profile. The addition of around-lateral edge to the wing tip was found to eliminate the secondary vortex near the wing tip, but had little effect on the downstream characteristics of the trailing vortex. The increase in wing lift near the tip because of the presence of the trailing vortex was evident in the surface pressure, but was not captured by circulation-box measurements. The circumferential velocity within the vortex was found to reach free-stream values and produce core rotational speeds. Near the wing, the trailing vortex is asymmetric and contains definite zones where the stream wise velocity both exceeds and falls behind the free-stream value. When referenced to the free stream velocity, the maximum vertical velocity of the vortex is directly dependent on α and is independent of Re. A numerical study was conducted through a CFD code called FLUENT 6.0, and the results are compared with experimental.

Keywords: CFD code, NACA Profile, detachment, angle of incidence, wind tunnel

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Authors: Rania S. Hussein

Abstract:

This research mainly focuses on examining engagement in social media brand communities. Engagement in social media has become a main focus in literature affirming that the role of social media in our daily lives is growing. (Akman and Mishra, 2017;Prado-Gascó et al., 2017). Social media has also become a key medium for brand communication and brand building relationships(Frimpong and McLean,2018;Dimitriu and Guesalaga, 2017). Engagement on social media has become a main focus of many researchers who tried to understand this concept further and draw a link between engagement and various social media activities (Cvijikj and Michahelles;2013), Andre,2015; Wang et al., 2015). According to Felix et al. (2017), the internet and social media have provided better digital resources to improve brand loyalty and customer interactions, thus leading to social media engagement within brand communities. The aim of this research is to highlight the importance of social media and why it is important to maintain engagement within social media. While the term ‘engagement’ is widely used in scholarly literature, there isn’t a common consensus about what the term exactly entails, according to Kidd, (2011). On one hand, it was seen as something that includes factors such as participation, activation, empowerment, devotion, trust, and productivity (Zhang et al, andBenyoucef, M. (2016), ). Other scholars held different viewpoints. For example, Lim et al. (2015) has chosen to break down engagement into three types: operational engagement, emotional engagement, and relational engagement. Chandler and Lusch (2015) further studied engagement as a means to measure commitment to a brand. Fernandes&Remelhe (2016) had a more technical view, measuring engagement through comments, following, subscribing, sharing, enjoying, writing, etc., in the social media context. ustomer engagement has become a research focus for understanding how consumer relationships are developed, retained, and improved within a digital context. Based on previous literature, it is evident that many customer engagement related studies are limited to the interaction between firms and consumers on social media. There is a clear gap in the literature regarding consumer-to-consumer interaction and user-generated content and its significance. While some researchers, such as Alversia et al. (2016), touched upon the importance of customer-based engagement, a gap still remains: there is no consistent and well-tested method for defining the factors that affect consumer interaction. Moreover, few scholarly research papers such as (Case, 2019; Riley, 2020;Habibi, 2014) provided to assist businesses understand their customers' interaction habits as well as the best ways to develop customer loyalty. Additionally, the majority of research on brand pages concentrated on the drivers of Consumer engagement, with just a few studies example, Lamberton, Cc(2016), Poorrezaei, (2016). (Jayasingh, 2019), looking into the implications. This study focuses on understanding the concept of engagement and its importance, specifically engagement within social media brand communities. It examines drivers as well as consequences of engagement, including brand knowledge, brand trust, entertainment, and brand page interactivity. Brand engagement is also expected to affect brand loyalty and word of the mouth.

Keywords: engagement, social media, brand communities, drivers

Procedia PDF Downloads 140