Search results for: molecular docking and simulation

Authors: Khadidja Rahmani, Nahla Bouaziz

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Algeria is known for its rich heritage. It owns an immense historical heritage with a universal reputation. Unfortunately, this wealth is withered because of abundance. This research focuses on the Ksourian model, which constitutes a large portion of this wealth. In fact, the Ksourian model is not just a witness to a great part of history or a vernacular culture, but also it includes a panoply of assets in terms of energetic efficiency. In this context, the purpose of our work is to evaluate the performance of the old techniques which are derived from the Ksourian model , and that using the simulation tools. The proposed method is decomposed in two steps; the first consists of isolate and reintroduce each device into a basic model, then run a simulation series on acquired models. And this in order to test the contribution of each of these dialectal processes. In another scale of development, the second step consists of aggregating all these processes in an aboriginal model, then we restart the simulation, to see what it will give this mosaic on the environmental and energetic plan .The model chosen for this study is one of the ksar units of Knadsa city of Bechar (Algeria). This study does not only show the ingenuity of our ancestors in their know-how, and their adapting power to the aridity of the climate, but also proves that their conceptions subscribe in the current concerns of energy efficiency, and respond to the requirements of sustainable development.

Keywords: dialectal processes, energy efficiency, evaluation, Ksourian model, simulation tools

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Authors: Hyeon-Seung Kim, Sang-Mi Park, Sun-Ju Han, Leen-Seok Kang

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As BIM (Building Information Modeling) application continually expands, the visual simulation techniques used for facility design and construction process information are becoming increasingly advanced and diverse. For building structures, BIM application is design - oriented to utilize 3D objects for conflict management, whereas for civil engineering structures, the usability of nD object - oriented construction stage simulation is important in construction management. Simulations of 5D and 6D objects, for which cost and resources are linked along with process simulation in 4D objects, are commonly used, but they do not provide a decision - making function for process management problems that occur on site because they mostly focus on the visual representation of current status for process information. In this study, an nD CAD system is constructed that facilitates an optimized schedule simulation that minimizes process conflict, a construction duration reduction simulation according to execution progress status, optimized process plan simulation according to project cost change by year, and optimized resource simulation for field resource mobilization capability. Through this system, the usability of conventional simple simulation objects is expanded to the usability of active simulation objects with which decision - making is possible. Furthermore, to close the gap between field process situations and planned 4D process objects, a technique is developed to facilitate a comparative simulation through the coordinated synchronization of an actual video object acquired by an on - site web camera and VR concept 4D object. This synchronization and simulation technique can also be applied to smartphone video objects captured in the field in order to increase the usability of the 4D object. Because yearly project costs change frequently for civil engineering construction, an annual process plan should be recomposed appropriately according to project cost decreases/increases compared with the plan. In the 5D CAD system provided in this study, an active 5D object utilization concept is introduced to perform a simulation in an optimized process planning state by finding a process optimized for the changed project cost without changing the construction duration through a technique such as genetic algorithm. Furthermore, in resource management, an active 6D object utilization function is introduced that can analyze and simulate an optimized process plan within a possible scope of moving resources by considering those resources that can be moved under a given field condition, instead of using a simple resource change simulation by schedule. The introduction of an active BIM function is expected to increase the field utilization of conventional nD objects.

Keywords: 4D, 5D, 6D, active BIM

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Authors: K. S. Agrawal

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The performance of jet ejector was studied in detail by different authors. Several authors have studied mass transfer characteristics like interfacial area, mass transfer coefficients etc. In this paper, we have made an attempt to develop PDE model by considering bubble properties and apply Lattice-Boltzmann technique for PDE model. We may present the results for the interfacial area which we have obtained from our numerical simulation. Later the results are compared with previous work.

Keywords: jet ejector, mass transfer characteristics, numerical simulation, Lattice-Boltzmann technique

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Authors: Hao Shen, Aparna Labroo

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Across four studies, we show people in a negative mood avoid anticipated enjoyable experiences because of the subjective difficulty in simulating those experiences, and they misattribute these feelings of difficulty to reduced pleasantness of the anticipated experience. We observe the avoidance of enjoyable experiences only for anticipated experiences that involve smile-like facial-muscular simulation. When the need for facial-muscular simulation is attenuated, or when the anticipated experience relies on facial-muscular simulation to a lesser extent, people in a negative mood no longer avoid enjoyable experiences, but rather seek such experiences because they fit better with their ongoing mood-repair goals.

Keywords: emotion regulation, mood repair, embodiment, anticipated experiences

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Authors: Ghazanfar Ali, Fahad N Almajhdi

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This study provides data on the viral diagnosis and molecular epidemiology of influenza A(H3N2) virus isolated in Riyadh, Saudi Arabia. Nasopharyngeal aspirates from 80 clinically infected patients in the peak of the 2010-2011 winter seasons were processed for viral diagnosis by RT-PCR. Sequencing of entire HA and NA genes of representative isolates and molecular epidemiological analysis were performed. A total of 06 patients were positive for influenza A, B and respiratory syncytial viruses by RT-PCR assays; out of these only one sample was positive for influenza A(H3N2) by RT-PCR. Phylogenetic analysis of the HA and NA gene sequences showed identities higher than 99-98.8 % in both genes. They were also similar to reference isolates in HA sequences (99 % identity) and in NA sequences (99 % identity). Amino acid sequences predicted for the HA gene were highly identical to reference strains. The NA amino acid substitutions identified did not include the oseltamivir-resistant H275Y substitution. Conclusion: Viral isolation and RT-PCR together were useful for diagnosis of the influenza A (H3N2) virus. Variations in HA and NA sequences are similar to those identified in worldwide reference isolates and no drug resistance was found.

Keywords: influenza A (H3N2), genetic characterization, viral isolation, RT-PCR, Saudi Arabia

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Authors: K. Shoylekova, K. Grigorova

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The Petri nets are the first standard for business process modeling. Most probably, it is one of the core reasons why all new standards created afterwards have to be so reformed as to reach the stage of mapping the new standard onto Petri nets. The paper presents a Business process repository based on a universal database. The repository provides the possibility the data about a given process to be stored in three different ways. Business process repository is developed with regard to the reformation of a given model to a Petri net in order to be easily simulated two different techniques for business process simulation based on Petri nets - Yasper and Woflan are discussed. Their advantages and drawbacks are outlined. The way of simulating business process models, stored in the Business process repository is shown.

Keywords: business process repository, petri nets, simulation, Woflan, Yasper

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Authors: Reema K. AlEssa, Sahar Alshomer, Abdullah Alfaleh, Sultan ALkhenaizan, Mohammed Albalwi

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Ichthyosis is a disorder of abnormal keratinization, characterized by excessive scaling, and consists of more than twenty subtypes varied in severity, mode of inheritance, and the genes involved. There is insufficient data in the literature about the epidemiology and characteristics of ichthyosis locally. Our aim is to identify the histopathological features and genetic profile of ichthyosis. Method: It is an observational retrospective case series study conducted in March 2020, included all patients who were diagnosed with Ichthyosis and confirmed by histological and molecular findings over the last 20 years in King Abdulaziz Medical City (KAMC), Riyadh, Saudi Arabia. Molecular analysis was performed by testing genomic DNA and checking genetic variations using the AmpliSeq panel. All disease-causing variants were checked against HGMD, ClinVar, Genome Aggregation Database (gnomAD), and Exome Aggregation Consortium (ExAC) databases. Result: A total of 60 cases of Ichthyosis were identified with a mean age of 13 ± 9.2. There is an almost equal distribution between female patients 29 (48%) and males 31 (52%). The majority of them were Saudis, 94%. More than half of patients presented with general scaling 33 (55%), followed by dryness and coarse skin 19 (31.6%) and hyperlinearity 5 (8.33%). Family history and history of consanguinity were seen in 26 (43.3% ), 13 (22%), respectively. History of colloidal babies was found in 6 (10%) cases of ichthyosis. The most frequent genes were ALOX12B, ALOXE3, CERS3, CYP4F22, DOLK, FLG2, GJB2, PNPLA1, SLC27A4, SPINK5, STS, SUMF1, TGM1, TGM5, VPS33B. Most frequent variations were detected in CYP4F22 in 16 cases (26.6%) followed by ALOXE3 6 (10%) and STS 6 (10%) then TGM1 5 (8.3) and ALOX12B 5 (8.3). The analysis of molecular genetic identified 23 different genetic variations in the genes of ichthyosis, of which 13 were novel mutations. Homozygous mutations were detected in the majority of ichthyosis cases, 54 (90%), and only 1 case was heterozygous. Few cases, 4 (6.6%) had an unknown type of ichthyosis with a negative genetic result. Conclusion: 13 novel mutations were discovered. Also, about half of ichthyosis patients had a positive history of consanguinity.

Keywords: ichthyosis, genetic profile, molecular characterization, congenital ichthyosis

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Authors: Roberta Gentry

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A mixed methods study that examined candidate’s perceptions of the use of computerized simulation as an effective tool to learn classroom management will be presented. The development, implementation, and assessment of the simulation and candidate data on the feasibility of the approach in comparison to other methods will be presented.

Keywords: behavior management, simulations, teacher preparation, teacher education

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Authors: Abul Bashar

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The recent surge in the adoption of cloud computing systems by various organizations has brought forth the challenge of evaluating their performance. One of the major issues faced by the cloud service providers and customers is to assess the ability of cloud computing systems to provide the desired services in accordance to the QoS and SLA constraints. To this end, an opportunity exists to develop means to ensure that the desired performance levels of such systems are met under simulated environments. This will eventually minimize the service disruptions and performance degradation issues during the commissioning and operational phase of cloud computing infrastructure. However, it is observed that several simulators and modelers are available for simulating the cloud computing systems. Therefore, this paper presents a critical evaluation of the state-of-the-art modeling and simulation frameworks applicable to cloud computing systems. It compares the prominent simulation frameworks in terms of the API features, programming flexibility, operating system requirements, supported services, licensing needs and popularity. Subsequently, it provides recommendations regarding the choice of the most appropriate framework for researchers, administrators and managers of cloud computing systems.

Keywords: cloud computing, modeling framework, performance evaluation, simulation tools

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Authors: Amanda M. Tadini, Houssam Hajjoul, Gustavo Nicolodelli, Stéphane Mounier, Célia R. Montes, Débora M. B. P. Milori

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Soil organic matter (SOM) plays an important role in maintaining soil productivity and accounting for the promotion of biological diversity. The main components of the SOM are the humic substances which can be fractionated according to its solubility in humic acid (HA), fulvic acids (FA) and humin (HU). The determination of the chemical properties of organic matter as well as its interaction with metallic species is an important tool for understanding the structure of the humic fractions. Fluorescence spectroscopy has been studied as a source of information about what is happening at the molecular level in these compounds. Specially, soils of Amazon region are an important ecosystem of the planet. The aim of this study is to understand the molecular and structural composition of HA samples from Spodosol of Amazonia using the fluorescence Emission-Excitation Matrix (EEM) and Time Resolved Fluorescence Spectroscopy (TRFS). The results showed that the samples of HA showed two fluorescent components; one has a more complex structure and the other one has a simpler structure, which was also seen in TRFS through the evaluation of each sample lifetime. Thus, studies of this nature become important because it aims to evaluate the molecular and structural characteristics of the humic fractions in the region that is considered as one of the most important regions in the world, the Amazon.

Keywords: Amazonian soil, characterization, fluorescence, humic acid, lifetime

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Authors: S. MacDonald, A. Manuel, R. Law, N. Bandruak, A. Dubrowski, V. Curran, J. Smith-Young, K. Simmons, A. Warren

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High fidelity human patient simulation has been used for many years by health sciences education programs to foster critical thinking, engage learners, improve confidence, improve communication, and enhance psychomotor skills. Unfortunately, there is a paucity of research on the use of high fidelity human patient simulation to foster teamwork among nursing, medicine and pharmacy undergraduate students. This study compared the impact of high fidelity and low fidelity simulation education on teamwork among nursing, medicine and pharmacy students. For the purpose of this study, two innovative teaching scenarios were developed based on the care of an adult patient experiencing acute anaphylaxis: one high fidelity using a human patient simulator and one low fidelity using case based discussions. A within subjects, pretest-posttest, repeated measures design was used with two-treatment levels and random assignment of individual subjects to teams of two or more professions. A convenience sample of twenty-four (n=24) undergraduate students participated, including: nursing (n=11), medicine (n=9), and pharmacy (n=4). The Interprofessional Teamwork Questionnaire was used to assess for changes in students’ perception of their functionality within the team, importance of interprofessional collaboration, comprehension of roles, and confidence in communication and collaboration. Student satisfaction was also assessed. Students reported significant improvements in their understanding of the importance of interprofessional teamwork and of the roles of nursing and medicine on the team after participation in both the high fidelity and the low fidelity simulation. However, only participants in the high fidelity simulation reported a significant improvement in their ability to function effectively as a member of the team. All students reported that both simulations were a meaningful learning experience and all students would recommend both experiences to other students. These findings suggest there is merit in both high fidelity and low fidelity simulation as a teaching and learning approach to foster teamwork among undergraduate nursing, medicine and pharmacy students. However, participation in high fidelity simulation may provide a more realistic opportunity to practice and function as an effective member of the interprofessional health care team.

Keywords: acute anaphylaxis, high fidelity human patient simulation, low fidelity simulation, interprofessional education

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Authors: N. Dahbi, R. B. Taleb

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This study concerns the ion implantation of oxygen in two semiconductors Si and GaAs realized by a simulation using the SRIM tool. The goal of this study is to compare the effect of implantation energy on the distribution of implant ions in the two targets and to examine the different processes resulting from the interaction between the ions of oxygen and the target atoms (Si, GaAs). SRIM simulation results indicate that the implanted ions have a profile as a function of Gaussian-type; oxygen produced more vacancies and implanted deeper in Si compared to GaAs. Also, most of the energy loss is due to ionization and phonon production, where vacancy production amounts to few percent of the total energy.

Keywords: defect profile, GaAs, ion implantation, SRIM, phonon production, vacancies

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Authors: Desouky Abd El Haleem, Sahar Zaki

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This work was conducted to develop a one-step multiplex PCR system for rapid, sensitive, and specific detection of three different bacterial pathogens, Escherichia coli, Pseudomonas aeruginosa, and Salmonella spp, directly in wastewater without prior isolation on selective media. As a molecular confirmatory test after isolation of the pathogens by classical microbiological methods, PCR-RFLP of their amplified 16S rDNA genes was performed. It was observed that the developed protocols have significance impact in the ability to detect sensitively, rapidly and specifically the three pathogens directly in water within short-time, represents a considerable advancement over more time-consuming and less-sensitive methods for identification and characterization of these kinds of pathogens.

Keywords: multiplex PCR, bacterial pathogens, Escherichia coli, Pseudomonas aeruginosa, Salmonella spp.

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Authors: Mustafa Arda, Metin Aydogdu

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Carbon nanotubes (CNTs) have many possible application areas because of their superior physical properties. Nonlocal Theory, which unlike the classical theories, includes the size dependency. Nonlocal Stress and Strain Gradient approaches can be used in nanoscale static and dynamic analysis. In the present study, torsional vibration of CNTs was investigated according to nonlocal stress and strain gradient theories. Effects of the small scale parameters to the non-dimensional frequency were obtained. Results were compared with the Molecular Dynamics Simulation and Lattice Dynamics. Strain Gradient Theory has shown more weakening effect on CNT according to the Stress Gradient Theory. Combination of both theories gives more acceptable results rather than the classical and stress or strain gradient theory according to Lattice Dynamics.

Keywords: torsional vibration, carbon nanotubes, nonlocal gradient theory, stress, strain

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Authors: Sara Mosallanejad, Bogdan Z. Dlugogorski, Jeff Gore, Mohammednoor Altarawneh

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Ammonium nitrate (NH­₄NO₃, AN) is commonly used as the main component of AN emulsion and fuel oil (ANFO) explosives, that use extensively in civilian and mining operations for underground development and tunneling applications. The emulsion formulation and wettability of AN prills, which affect the physical stability and detonation of ANFO, highly depend on the surface tension, density, viscosity of the used liquid. Therefore, for engineering applications of this material, the determination of density and surface tension of concentrated aqueous solutions of AN is essential. The molecular dynamics (MD) simulation method have been used to investigate the density and the surface tension of high concentrated ammonium nitrate solutions; up to its solubility limit in water. Non-polarisable models for water and ions have carried out the simulations, and the electronic continuum correction model (ECC) uses a scaling of the charges of the ions to apply the polarisation implicitly into the non-polarisable model. The results of calculated density and the surface tension of the solutions have been compared to available experimental values. Our MD simulations show that the non-polarisable model with full-charge ions overestimates the experimental results while the reduce-charge model for the ions fits very well with the experimental data. Ions in the solutions show repulsion from the interface using the non-polarisable force fields. However, when charges of the ions in the original model are scaled in line with the scaling factor of the ECC model, the ions create a double ionic layer near the interface by the migration of anions toward the interface while cations stay in the bulk of the solutions. Similar ions orientations near the interface were observed when polarisable models were used in simulations. In conclusion, applying the ECC model to the non-polarisable force field yields the density and surface tension of the AN solutions with high accuracy in comparison to the experimental measurements.

Keywords: ammonium nitrate, electronic continuum correction, non-polarisable force field, surface tension

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Authors: Hyery Kang, Dong-Yeun Koh, Yun-Ho Ahn, Huen Lee

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Determination of the behavior of clathrate hydrate with inhibitor in the THz region will provide useful information about hydrate plug control in the upstream of the oil and gas industry. In this study, terahertz time-domain spectroscopy (THz-TDS) revealed the inhibition of the THF clathrate hydrate system with dosage of polyvinylpyrrolidone (PVP) with three different molecular weights. Distinct footprints of phase transition in the THz region (0.4–2.2 THz) were analyzed and absorption coefficients and real part of refractive indices are obtained in the temperature range of 253 K to 288 K. Along with the optical properties, ring breathing and stretching modes for different molecular weights of PVP in THF hydrate are analyzed by Raman spectroscopy.

Keywords: clathrate hydrate, terahertz spectroscopy, tetrahydrofuran, inhibitor

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Authors: A. K. Borah, A. K. Singh

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In this paper we deal building blocks of the computer simulation of the multiphase flows. Whole simulation procedure can be viewed as two super procedures; The implementation of VOF method and the solution of Navier Stoke’s Equation. Moreover, a sequential code for a Navier Stoke’s solver has been studied.

Keywords: Bi-conjugate gradient stabilized (Bi-CGSTAB), ILUT function, krylov subspace, multifluid flows preconditioner, simple algorithm

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Authors: Lucjan Setlak, Emil Ruda

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The subject of this paper is to review, comparative analysis and simulation of selected components of power electronic systems (PES), consistent with the concept of a more electric aircraft (MEA). Comparative analysis and simulation in software environment MATLAB / Simulink were carried out based on a group of representatives of civil aircraft (B-787, A-380) and military (F-22 Raptor, F-35) in the context of multi-pulse converters used in them (6- and 12-pulse, and 18- and 24-pulse), which are key components of high-tech electronics on-board power systems of autonomous power systems (ASE) of modern aircraft (airplanes of the future).

Keywords: converters, electric machines, MEA (more electric aircraft), PES (power electronics systems)

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Authors: Helen Coronel, Will Brewer, Peggy Bergeron, Clarissa Hall, Victoria Casson

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Simulation-based training provides the nurse practitioner (NP) student with a safe and controlled environment in which they can practice a real-life scenario. This type of learning fosters critical thinking skills essential to practice. The expectation of this study was that students would have an increase in their competency and confidence after performing the simulation. Approximately 8.4% of Americans suffer from depression. The state of Alabama is ranked 47th out of 50 for access to mental health care. As a result of this significant shortage of mental health providers, primary care providers are frequently put in the position of screening for and treating mental health conditions, such as depression. Family nurse practitioners are often utilized as primary care providers, making their ability to assess, diagnose and treat these disorders a necessary skill. The expected outcome of this simulation is an increase in confidence, competency and the empowerment of the nurse practitioner student’s ability to assess, diagnose and treat a common mood disorder they may encounter in practice. The Kirkpatrick Module was applied for this study. A non-experimental design using descriptive statistical analysis was utilized. The simulation was based on a common psychiatric mood disorder frequently observed in primary care and mental health clinics. Students were asked to watch a voiceover power point presentation prior to their on-campus simulation. The presentation included training on the assessment, diagnosis, and treatment of a patient with depression. Prior to the simulation, the students completed a pre-test, then participated in the simulation, and completed a post-test when done. Apple iPads were utilized to access a simulated health record. Major findings of the study support an increase in students’ competency and confidence when assessing, diagnosing, and treating an adult patient with depression.

Keywords: advanced practice, nurse practitioner, simulation, primary care, depression

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Authors: Syed Asif Hassan, Syed Atif Hassan

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Multidrug-resistant Tuberculosis (MDR-TB) is an infection caused by the resistant strains of Mycobacterium tuberculosis that do not respond either to isoniazid or rifampicin, which are the most important anti-TB drugs. The increase in the occurrence of a drug-resistance strain of MTB calls for an intensive search of novel target-based therapeutics. In this context LprG (Rv1411c) a lipoprotein from MTB plays a pivotal role in the immune evasion of Mtb leading to survival and propagation of the bacterium within the host cell. Therefore, a machine learning method will be developed for generating a computational model that could predict for a potential anti LprG activity of the novel antituberculosis compound. The present study will utilize dataset from PubChem database maintained by National Center for Biotechnology Information (NCBI). The dataset involves compounds screened against MTB were categorized as active and inactive based upon PubChem activity score. PowerMV, a molecular descriptor generator, and visualization tool will be used to generate the 2D molecular descriptors for the actives and inactive compounds present in the dataset. The 2D molecular descriptors generated from PowerMV will be used as features. We feed these features into three different classifiers, namely, random forest, a deep neural network, and a recurring neural network, to build separate predictive models and choosing the best performing model based on the accuracy of predicting novel antituberculosis compound with an anti LprG activity. Additionally, the efficacy of predicted active compounds will be screened using SMARTS filter to choose molecule with drug-like features.

Keywords: antituberculosis drug, classifier, machine learning, molecular descriptors, prediction

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Authors: Hsin-Yun Lee

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In this study, the pedestrian simulation VISWALK integration and application platform ant algorithms written program made to construct a renovation engineering schedule planning mode. The use of simulation analysis platform construction site when the user running the simulation, after calculating the user walks in the case of construction delays, the ant algorithm to find out the minimum delay time schedule plan, and add volume and unit area deactivated loss of business computing, and finally to the owners and users of two different positions cut considerations pick out the best schedule planning. To assess and validate its effectiveness, this study constructed the model imported floor of a shopping mall floor renovation engineering cases. Verify that the case can be found from the mode of the proposed project schedule planning program can effectively reduce the delay time and the user's walking mall loss of business, the impact of the operation on the renovation engineering facilities in the building to a minimum.

Keywords: pedestrian, renovation, schedule, simulation

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Authors: Steffen Schieweck, Johannes Dregger, Sascha Kaczmarek, Michael ten Hompel

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Logistics distributors face the issue of having to provide increasing service levels while being forced to reduce costs at the same time. Same-day delivery, quick order processing and rapidly growing ranges of articles are only some of the prevailing challenges. One key aspect of the performance of an intra-logistics system is how often and in which amplitude congestions and dysfunctions affect the processing operations. By gaining knowledge of the so called ‘performance availability’ of such a system during the planning stage, oversizing and wasting can be reduced whereas planning transparency is increased. State of the art for the determination of this KPI are simulation studies. However, their structure and therefore their results may vary unforeseeably. This article proposes a concept for the establishment of ‘certified’ and hence reliable and comparable simulation models.

Keywords: intra-logistics, performance availability, simulation, warehousing

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Authors: Mehmet Savsar

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Reliability and availability of power stations are extremely important in order to achieve a required level of power generation. In particular, in the hot desert climate of Kuwait, reliable power generation is extremely important because of cooling requirements at temperatures exceeding 50-centigrade degrees. In this paper, a particular power plant, named Sabiya Power Plant, which has 8 steam turbines and 13 gas turbine stations, has been studied in detail; extensive data are collected; and availability of station units are determined. Furthermore, a simulation model is developed and used to analyze the effects of different maintenance policies on availability of these stations. The results show that significant improvements can be achieved in power plant availabilities if appropriate maintenance policies are implemented.

Keywords: power plants, steam turbines, gas turbines, maintenance, availability, simulation

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Authors: Aravella Flores, Jose Rafael E. Sotelo, Luis Romulus Phillippe R. Javier, Josh Christian V. Nunez

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This study focuses on analyzing the performance of Grade 12 STEM students of De La Salle University - Integrated School that has completed the Disaster Readiness and Risk Reduction course in handling fire hazards through Minecraft Java Edition. This platform is suitable because fire DRRR is challenging to learn in a practical setting as well as questionable with regard to supplementing the successful implementation of textbook knowledge into actual practice. The purpose of this study is to acknowledge whether Minecraft can be a suitable environment to familiarize oneself to fire DRRR. The objectives are achieved through utilizing Minecraft in simulating fire scenarios which allows the participants to freely act upon and practice fire DRRR. The experiment was divided into the grounding and validation phase, where researchers observed the performance of the participants in the simulation. A pre-simulation and post-simulation survey was given to acknowledge the change in participants’ perception of being able to utilize fire DRRR procedures and their vulnerabilities. The paired t-test was utilized, showing significant differences in the pre-simulation and post-simulation survey scores, thus, insinuating improved judgment of DRRR, lessening their vulnerabilities in the possibility of encountering a fire hazard. This research poses a model for future research which can gather more participants and dwell on more complex codes outside just command blocks and into the code lines of Minecraft itself.

Keywords: minecraft, DRRR, fire, disaster, simulation

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Authors: H. A. Mansour

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The objective of this research work is studying the water use prediction, prediction technology for water use by action agencies, and others involved in conservation, planning, and environmental assessment of the Water Erosion Prediction Project (WEPP) simulation model. Models the important physical, processes governing erosion in Egypt (climate, infiltration, runoff, ET, detachment by raindrops, detachment by flowing water, deposition, etc.). Simulation of the non-uniform slope, soils, cropping/management., and Egyptian databases for climate, soils, and crops. The study included important parameters in Egyptian conditions as follows: Water Balance & Percolation, Soil Component (Tillage impacts), Plant Growth & Residue Decomposition, Overland Flow Hydraulics. It could be concluded that we can adapt the WEPP simulation model to determining the previous important parameters under Egyptian conditions.

Keywords: WEPP, adaptation, soil properties, tillage impacts, water balance, soil percolation

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Authors: Aurelija Burinskiene

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This paper presents the study for an e-commerce warehouse. The study is aiming to improve order fulfillment activity by identifying the strategy presenting the best performance. A simulation model was proposed to reach the target of this research. This model enables various scenario tests in an e-commerce warehouse, allowing them to find out for the best order fulfillment strategy. By using simulation, model authors investigated customers’ orders representing on-line purchases for one month. Experiments were designed to evaluate various order picking methods applicable to the fulfillment of customers’ orders. The research uses cost components analysis and helps to identify the best possible order picking method improving the overall performance of e-commerce warehouse and fulfillment service to the customers. The results presented show that the application of order batching strategy is the most applicable because it brings distance savings of around 6.7 percentage. This result could be improved by taking an assortment clustering action until 8.34 percentage. So, the recommendations were given to apply the method for future e-commerce warehouse operations.

Keywords: e-commerce, order, fulfilment, strategy, simulation

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Authors: Mohsin Ali Shaikh, Song Weiguo, Muhammad Kashan Surahio, Usman Shahid, Rehmat Karim

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This study investigated a catastrophic arson fire incident that occurred at a textile garment building in Karachi, Pakistan. Unfortunately, a catastrophic event led to the loss of 262 lives and caused 55 severe injuries. The primary objective is to analyze the aspects of the fire incident and understand the causes of arson fire disasters. The study utilized Fire Dynamic Simulation (F.D.S) was employed to simulate fire propagation, visibility, harmful gas concentration, fire temperature, and numerical results. The analysis report has determined the specific circumstances that created the unpleasant incident in the present study. The significance of the current findings lies in their potential to prevent arson fires, improve fire safety measures, and the development of safety plans in building design. The fire dynamic simulation findings can serve as a theoretical basis for the investigation of arson fires and evacuation planning in textile garment buildings.

Keywords: investigation, fire arson incident, textile garment, fire dynamic simulation (FDS)

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Authors: Devi Eka Septiyani Arifin, Jrjeng Ruan

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As an approach to manipulate the performance of polymer thin film, epitaxy crystallization within polymer blends of poly(vinylidene fluoride) (PVDF) and its copolymer poly(vinylidene fluoride-trifluoroethylene) P(VDF-TrFE) was studied in this research, which involves the competition between phase separation and crystal growth of constitutive semicrystalline polymers. The unique piezoelectric feature of poly(vinylidene fluoride) crystalline phase is derived from the packing of molecular chains in all-trans conformation, which spatially arranges all the substituted fluorene atoms on one side of the molecular chain and hydrogen atoms on the other side. Therefore, the net dipole moment is induced across the lateral packing of molecular chains. Nevertheless, due to the mutual repulsion among fluorene atoms, this all-trans molecular conformation is not stable, and ready to change above curie temperature, where thermal energy is sufficient to cause segmental rotation. This research attempts to explore whether the epitaxial interactions between piezoelectric crystals and crystal lattice of hexamethylbenzene (HMB) crystalline platelet is able to stabilize this metastable all-trans molecular conformation or not. As an aromatic crystalline compound, the melt of HMB was surprisingly found able to dissolve the poly(vinylidene fluoride), resulting in homogeneous eutectic solution. Thus, after quenching this binary eutectic mixture to room temperature, subsequent heating or annealing processes were designed to explore the involve phase separation and crystallization behavior. The phase transition behaviors were observed in-situ by X-ray diffraction and differential scanning calorimetry (DSC). The molecular packing was observed via transmission electron microscope (TEM) and the principles of electron diffraction were brought to study the internal crystal structure epitaxially developed within thin films. Obtained results clearly indicated the occurrence of heteroepitaxy of PVDF/PVDF-TrFE on HMB crystalline platelet. Both the concentration of poly(vinylidene fluoride) and the mixing ratios of these two constitutive polymers have been adopted as the influential factors for studying the competition between the epitaxial crystallization of PVDF and P(VDF-TrFE) on HMB crystalline. Furthermore, the involved epitaxial relationship is to be deciphered and studied as a potential factor capable of guiding the wide spread of piezoelectric crystalline form.

Keywords: epitaxy, crystallization, crystalline platelet, thin film and mixing ratio

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Authors: Kevin A. Droguett, Edwin G. Pérez, Denis Fuentealba, Margarita E. Aliaga, Angélica M. Fierro

Abstract:

Supramolecular chemistry is a field of growing interest. Moreover, studying the formation of host-guest complexes between macrocycles and dyes is highly attractive due to their potential applications. Examples of the above are drug delivery, catalytic process, and sensing, among others. There are different dyes of interest in the literature; one example is the quinolinone derivatives. Those molecules have good optical properties and chemical and thermal stability, making them suitable for developing fluorescent probes. Secondly, several macrocycles can be seen in the literature. One example is the cucurbiturils. This water-soluble macromolecule family has a hydrophobic cavity and two identical carbonyl portals. Additionally, the thermodynamic analysis of those supramolecular systems could help understand the affinity between the host and guest, their interaction, and the main stabilization energy of the complex. In this work, two 7-(diethylamino) quinoline-2 (1H)-one derivative (QD1-2) and their interaction with cucurbit[7]uril (CB[7]) were studied from an experimental and in-silico point of view. For the experimental section, the complexes showed a 1:1 stoichiometry by HRMS-ESI and isothermal titration calorimetry (ITC). The inclusion of the derivatives on the macrocycle lends to an upward shift in the fluorescence intensity, and the pKa value of QD1-2 exhibits almost no variation after the formation of the complex. The thermodynamics of the inclusion complexes was investigated using ITC; the results demonstrate a non-classical hydrophobic effect with a minimum contribution from the entropy term and a constant binding on the order of 106 for both ligands. Additionally, dynamic molecular studies were carried out during 300 ns in an explicit solvent at NTP conditions. Our finding shows that the complex remains stable during the simulation (RMSD ~1 Å), and hydrogen bonds contribute to the stabilization of the systems. Finally, thermodynamic parameters from MMPBSA calculations were obtained to generate new computational insights to compare with experimental results.

Keywords: host-guest complexes, molecular dynamics, quinolin-2(1H)-one derivatives dyes, thermodynamics

Procedia PDF Downloads 92

Authors: Mustafa Al-Refai

Abstract:

This paper presents the optimal design and simulation of a grid-connected Photovoltaic (PV) system to supply electric power to meet the energy demand by Electrical Department in University of Tripoli Libya. Solar radiation is the key factor determining electricity produced by photovoltaic (PV) systems. This paper is designed to develop a novel method to calculate the solar photovoltaic generation capacity on the basis of Mean Global Solar Radiation data available for Tripoli Libya and finally develop a system design of possible plant capacity for the available roof area. MatLab/Simulink Programming tools and monthly average solar radiation data are used for this design and simulation. The specifications of equipments are provided based on the availability of the components in the market. Simulation results and analyses are presented to validate the proposed system configuration.

Keywords: photovoltaic (PV), grid, Simulink, solar energy, power plant, solar irradiation

Procedia PDF Downloads 301