Search results for: Molecular Modeling

Authors: Mohammad Nadeem, Haider Banka, R. Venugopal

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Granulation or agglomeration is a size enlargement process to transform the fine particulates into larger aggregates since the fine size of available materials and minerals poses difficulty in their utilization. Though a long list of methods is available in the literature for the modeling of granulation process to facilitate the in-depth understanding and interpretation of the system, there is still scope of improvements using novel tools and techniques. Intelligent techniques, such as artificial neural network, fuzzy logic, self-organizing map, support vector machine and others, have emerged as compelling alternatives for dealing with imprecision and complex non-linearity of the systems. The present study tries to review the applications of intelligent techniques in the modeling of size enlargement process for fine materials.

Keywords: fine material, granulation, intelligent technique, modelling

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Authors: Danilo López, Nelson Vera, Luis Pedraza

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This paper analyzes fundamental ideas and concepts related to neural networks, which provide the reader a theoretical explanation of Long Short-Term Memory (LSTM) networks operation classified as Deep Learning Systems, and to explicitly present the mathematical development of Backward Pass equations of the LSTM network model. This mathematical modeling associated with software development will provide the necessary tools to develop an intelligent system capable of predicting the behavior of licensed users in wireless cognitive radio networks.

Keywords: neural networks, multilayer perceptron, long short-term memory, recurrent neuronal network, mathematical analysis

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Authors: C. I. Boshoff, S. Steenkamp-Jonker

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Cystic echinococcosis (CE), caused by Echinococcus granulosus is an important parasitic infection in livestock worldwide, with severe zoonotic potential. It is important to understand the variability of Echinococcus granulosus, as genotype variations may influence lifecycle patterns, development rate, and transmission. Cystic Echinococcus samples were collected from domestic animals in Eastern Cape Province, South Africa. A molecular study was performed on 14 hydatid cysts obtained from caprine, ovine and bovine livers in order to determine the Echinococcus granulosus strain present in these hosts. The sequencing of the mitochondrial cytochrome C oxidase subunit I (coxI) gene of the hydatid cysts produced sequences of 400 bp for each sample analysed. These sequences were aligned with those present in GenBank and a phylogenetic tree was constructed. Based on coxI genotype the isolates could be grouped into E. granulosus sensu stricto. The findings of the study represent a pilot molecular study on Echinococcus from domestic animals undertaken in South Africa.

Keywords: Echinococcus granulosus, genotypes, livestock, South Africa

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Authors: Mohamed Fawzy Elzarei, Yousef Mohammed Al-Dakheel, Ali Mohamed Alseaf

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Modern molecular techniques, like single marker analysis for linked traits to these markers, can provide us with rapid and accurate genetic results. In the last two decades of the last century, the applications of molecular techniques were reached a faraway point in cattle, sheep, and pig. In goats, especially in our region, the application of molecular techniques is still far from other species. As reported by many researchers, microsatellites marker is one of the suitable markers for lie studies. The single marker linked to traits of interest is one technique allowed us to early select animals without the necessity for mapping the entire genome. Simplicity, applicability, and low cost of this technique gave this technique a wide range of applications in many areas of genetics and molecular biology. Also, this technique provides a useful approach for evaluating genetic differentiation, particularly in populations that are poorly known genetically. The expected breeding value (EBV) and yield deviation (YD) are considered as the most parameters used for studying the linkage between quantitative characteristics and molecular markers, since these values are raw data corrected for the non-genetic factors. A total of 17 microsatellites markers (from chromosomes 6, 14, 18, 20 and 23) were used in this study to search for areas that could be responsible for genetic variability for some milk traits and search of chromosomal regions that explain part of the phenotypic variance. Results of single-marker analyses were used to identify the linkage between microsatellite markers and variation in EBVs of these traits, Milk yield, Protein percentage, Fat percentage, Litter size and weight at birth, and litter size and weight at weaning. The estimates of the parameters from forward and backward solutions using stepwise regression procedure on milk yield trait, only two markers, OARCP9 and AGLA29, showed a highly significant effect (p≤0.01) in backward and forward solutions. The forward solution for different equations conducted that R2 of these equations were highly depending on only two partials regressions coefficient (βi,) for these markers. For the milk protein trait, four marker showed significant effect BMS2361, CSSM66 (p≤0.01), BMS2626, and OARCP9 (p≤0.05). By the other way, four markers (MCM147, BM1225, INRA006, andINRA133) showed highly significant effect (p≤0.01) in both backward and forward solutions in association with milk fat trait. For both litter size at birth and at weaning traits, only one marker (BM143(p≤0.01) and RJH1 (p≤0.05), respectively) showed a significant effect in backward and forward solutions. The estimates of the parameters from forward and backward solution using stepwise regression procedure on litter weight at birth (LWB) trait only one marker (MCM147) showed highly significant effect (p≤0.01) and two marker (ILSTS011, CSSM66) showed a significant effect (p≤0.05) in backward and forward solutions.

Keywords: microsatellites marker, estimated breeding value, stepwise regression, milk traits

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Authors: Juliana A. Knocikova, Yann Bouret, Médéric Argentina, Laurent Counillon

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Cell volume, together with membrane potential and intracellular hydrogen ion concentration, is an essential biophysical parameter for normal cellular activity. Cell volumes can be altered by osmotically active compounds and extracellular tonicity. In this study, a simple mathematical model of osmotically induced cell swelling and shrinking is presented. Emphasis is given to water diffusion across the membrane. The mathematical description of the cellular behavior consists in a system of coupled ordinary differential equations. We compare experimental data of cell volume alterations driven by differences in osmotic pressure with mathematical simulations under hypotonic and hypertonic conditions. Implications for a future model are also discussed.

Keywords: eukaryotic cell, mathematical modeling, osmosis, volume alterations

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Authors: V. S. Manivasagam, R. Nagarajan

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Modeling the soil, water and crop growth interactions are attaining major importance, considering the future climate change and water availability for agriculture to meet the growing food demand. Progress in understanding the crop growth response during water stress period through crop modeling approach provides an opportunity for improving and sustaining the future agriculture water use efficiency. An attempt has been made to evaluate the potential use of crop modeling approach for assessing the minimal supplementary irrigation requirement for crop growth during water limited condition and its practical significance in sustainable improvement of crop yield and water productivity. Among the numerous crop models, water driven-AquaCrop model has been chosen for the present study considering the modeling approach and water stress impact on yield simulation. The study has been evaluated in rainfed maize grown area of semi-arid Shanmuganadi watershed (a tributary of the Cauvery river system) located in southern India during the rabi cropping season (October-February). In addition to actual rainfed maize growth simulation, irrigated maize scenarios were simulated for assessing the supplementary irrigation requirement during water shortage condition for the period 2012-2015. The simulation results for rainfed maize have shown that the average maize yield of 0.5-2 t ha-1 was observed during deficit monsoon season (<350 mm) whereas 5.3 t ha-1 was noticed during sufficient monsoonal period (>350 mm). Scenario results for irrigated maize simulation during deficit monsoonal period has revealed that 150-200 mm of supplementary irrigation has ensured the 5.8 t ha-1 of irrigated maize yield. Thus, study results clearly portrayed that minimal application of supplementary irrigation during the critical growth period along with the deficit rainfall has increased the crop water productivity from 1.07 to 2.59 kg m-3 for major soil types. Overall, AquaCrop is found to be very effective for the sustainable irrigation assessment considering the model simplicity and minimal inputs requirement.

Keywords: AquaCrop, crop modeling, rainfed maize, water stress

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Authors: Irtaza M. Syed, Kaamran Raahemifar

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This paper presents modeling of a Alternating Current (AC) Photovoltaic (PV) module using Matlab/Simulink. The proposed AC-PV module model is simple, realistic, and application oriented. The model is derived on module level as compared to cell level directly from the information provided by the manufacturer data sheet. DC-PV module, MPPT control, BC, VSI and LC filter, all were treated as a single unit. The model accounts for changes in variations of both irradiance and temperature. The AC-PV module proposed model is simulated and the results are compared with the datasheet projected numbers to validate model’s accuracy and effectiveness. Implementation and results demonstrate simplicity and accuracy, as well as reliability of the model.

Keywords: PV modeling, AC PV Module, datasheet, VI curves irradiance, temperature, MPPT, Matlab/Simulink

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Authors: N. Ourabia, M. Boubaker Ourabia

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An approach for modeling and numerical simulation of passive planar structures using the edge line concept is developed. With this method, we develop an efficient modeling technique for microstrip discontinuities. The technique obtains closed form expressions for the equivalent circuits which are used to model these discontinuities. Then, it would be easy to handle and to characterize complicated structures like T and Y junctions, truncated junctions, arbitrarily shaped junctions, cascading junctions and more generally planar multiport junctions. Another advantage of this method is that the edge line concept for arbitrary shape junctions operates with real parameters circuits. The validity of the method was further confirmed by comparing our results for various discontinuities (bend, filters) with those from HFSS as well as from other published sources.

Keywords: optimization, CAD analysis, microwave circuits, S-parameters

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Authors: Barbara Farinon, Maurizio E. Picarella, Lorenzo Mancini, Andrea Mazzucato

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Italy is notoriously a secondary center of diversification for cultivated tomatoes (Solanum lycopersicum L.). The study of phenotypic and genetic diversity in landrace collections is important for germplasm conservation and biodiversity protection. Here, we set up to study the germplasm collected in the region of Lazio in Central Italy with a focus on the distinctiveness among landraces and the attribution of membership to unnamed accessions. Our regional collection included 30 accessions belonging to six different locally recognized landraces and 21 unnamed accessions. All accessions were gathered in Lazio and belonged to the collection held at the Regional Agency for the Development and Innovation of Agriculture in Lazio (ARSIAL, in the application of the Regional Act n. 15/2000, funded by Lazio Rural Development Plan 2014 – 2020 Agro-environmental Measure, Action 10.2.1) and at the University of Tuscia. We included 13 control genotypes as references. The collection showed wide phenotypic variability for several traits, such as fruit weight (range 14-277 g), locule number (2-12), shape index (0.54-2.65), yield (0.24-3.08 kg/plant), and soluble solids (3.4-7.5 °B). A few landraces showed uncommon phenotypes, such as potato leaf, colorless fruit epidermis, or delayed ripening. Multivariate analysis of 25 cardinal phenotypic variables grouped the named varieties and allowed to assign of some of the unnamed to recognized groups. A case study for distinctiveness is presented for the flattened-ribbed types that presented overlapping distribution according to the phenotypic data. Molecular markers retrieved by previous studies revealed differences compared to the phenotyping clustering, indicating that the named varieties “Scatolone di Bolsena” and “Pantano Romanesco” belong to the Marmande group, together with the reference landrace from Tuscany “Costoluto Fiorentino”. Differently, the landrace “Spagnoletta di Formia e Gaeta” was clearly distinct from the former at the molecular level. Therefore, a genotypic analysis of the analyzed collection appears needed to better define the molecular distinctiveness among the flattened-ribbed accessions, as well as to properly attribute the membership group of the unnamed accessions.

Keywords: distinctiveness, flattened-ribbed fruits, regional landraces, tomato

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Authors: Nguyen Chi Quang, Nguyen Duong Tri Nguyen

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This article is the first step to research and outline the structure of the geotechnical database in the geological survey of a power project; in the context of this report creating the database that has been carried out for the Bac Ai pumped storage hydropower project. For the purpose of providing a method of organizing and storing geological and topographic survey data and experimental results in a spatial database, the RockWorks software is used to bring optimal efficiency in the process of exploiting, using, and analyzing data in service of the design work in the power engineering consulting. Three-dimensional (3D) geotechnical models are created from the survey data: such as stratigraphy, lithology, porosity, etc. The results of the 3D geotechnical model in the case of Bac Ai pumped storage hydropower project include six closely stacked stratigraphic formations by Horizons method, whereas modeling of engineering geological parameters is performed by geostatistical methods. The accuracy and reliability assessments are tested through error statistics, empirical evaluation, and expert methods. The three-dimensional model analysis allows better visualization of volumetric calculations, excavation and backfilling of the lake area, tunneling of power pipelines, and calculation of on-site construction material reserves. In general, the application of engineering geological modeling makes the design work more intuitive and comprehensive, helping construction designers better identify and offer the most optimal design solutions for the project. The database always ensures the update and synchronization, as well as enables 3D modeling of geological and topographic data to integrate with the designed data according to the building information modeling. This is also the base platform for BIM & GIS integration.

Keywords: database, engineering geology, 3D Model, RockWorks, Bac Ai pumped storage hydropower project

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Authors: Jaehwan Jung, Sung-Ah Kim

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Building Information Modeling (BIM) provides project stakeholders with various information about property and geometry of entire component as a 3D object-based parametric building model. BIM represents a set of Information and solutions that are expected to improve collaborative work process and quality of the building design. To improve collaboration among project participants, the BIM model should provide the necessary information to remote participants in real time and manage the information in the process. The purpose of this paper is to propose a process model that can apply effective architectural design collaborative work process in architectural design education in BIM-Cloud environment.

Keywords: BIM, cloud computing, collaborative design, digital design education

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Authors: Sourav Ray, Christoph Stein, Marcus Weber

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A new class of drug candidates, initially derived from mathematical modeling of ligand-receptor interactions, activate the μ-opioid receptor (MOR) preferentially at acidic extracellular pH-levels, as present in injured tissues. This is of commercial interest because it may preclude the adverse effects of conventional MOR agonists like fentanyl, which include but are not limited to addiction, constipation, sedation, and apnea. Animal studies indicate the importance of taking the pH value of the chemical environment of MOR into account when designing new drugs. Hydrogen bonds (HBs) play a crucial role in stabilizing protein secondary structure and molecular interaction, such as ligand-protein interaction. These bonds may depend on the pH value of the chemical environment. For the MOR, antagonist naloxone and agonist [D-Ala2,N-Me-Phe4,Gly5-ol]-enkephalin (DAMGO) form HBs with ionizable residue HIS 297 at physiological pH to modulate signaling. However, such interactions were markedly reduced at acidic pH. Although fentanyl-induced signaling is also diminished at acidic pH, HBs with HIS 297 residue are not observed at either acidic or physiological pH for this strong agonist of the MOR. Molecular dynamics (MD) simulations can provide greater insight into the interaction between the ligand of interest and the HIS 297 residue. Amino acid protonation states are adjusted to the model difference in system acidity. Unbiased and unrestrained MD simulations were performed, with the ligand in the proximity of the HIS 297 residue. Ligand-receptor complexes were embedded in 1-palmitoyl-2-oleoyl-sn glycero-3-phosphatidylcholine (POPC) bilayer to mimic the membrane environment. The occurrence of HBs between the different ligands and the HIS 297 residue of MOR at acidic and physiological pH values were tracked across the various simulation trajectories. No HB formation was observed between fentanyl and HIS 297 residue at either acidic or physiological pH. Naloxone formed some HBs with HIS 297 at pH 5, but no such HBs were noted at pH 7. Interestingly, DAMGO displayed an opposite yet more pronounced HB formation trend compared to naloxone. Whereas a marginal number of HBs could be observed at even pH 5, HBs with HIS 297 were more stable and widely present at pH 7. The HB formation plays no and marginal role in the interaction of fentanyl and naloxone, respectively, with the HIS 297 residue of MOR. However, HBs play a significant role in the DAMGO and HIS 297 interaction. Post DAMGO administration, these HBs might be crucial for the remediation of opioid tolerance and restoration of opioid sensitivity. Although experimental studies concur with our observations regarding the influence of HB formation on the fentanyl and DAMGO interaction with HIS 297, the same could not be conclusively stated for naloxone. Therefore, some other supplementary interactions might be responsible for the modulation of the MOR activity by naloxone binding at pH 7 but not at pH 5. Further elucidation of the mechanism of naloxone action on the MOR could assist in the formulation of cost-effective naloxone-based treatment of opioid overdose or opioid-induced side effects.

Keywords: effect of system acidity, hydrogen bond formation, opioid action, receptor activation

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Authors: Shu-Hui Jan, Shih-Ping Ho, Hui-Ping Tserng

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Construction knowledge can be referred to and reused among involved project managers and job-site engineers to alleviate problems on a construction job-site and reduce the time and cost of solving problems related to constructability. This paper proposes a new methodology to provide sharing of construction knowledge by using the Building Information Modeling (BIM) approach. The main characteristics of BIM include illustrating 3D CAD-based presentations and keeping information in a digital format, and facilitation of easy updating and transfer of information in the 3D BIM environment. Using the BIM approach, project managers and engineers can gain knowledge related to 3D BIM and obtain feedback provided by job-site engineers for future reference. This study addresses the application of knowledge sharing management in the construction phase of construction projects and proposes a BIM-based Knowledge Sharing Management (BIMKSM) system for project managers and engineers. The BIMKSM system is then applied in a selected case study of a construction project in Taiwan to verify the proposed methodology and demonstrate the effectiveness of sharing knowledge in the BIM environment. The combined results demonstrate that the BIMKSM system can be used as a visual BIM-based knowledge sharing management platform by utilizing the BIM approach and web technology.

Keywords: construction knowledge management, building information modeling, project management, web-based information system

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Authors: Hyeon-seoung Kim, Sang-mi Park, Sun-ju Han, Leen-seok Kang

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The visualization technology of construction information using 3D and nD modeling can satisfy the visualization needs of each construction project participant. The nD CAD system is a tool that the construction information, such as construction schedule, cost and resource utilization, are simulated by 4D, 5D and 6D object formats based on 3D object. This study developed a methodology and simulation engine for nD CAD system for construction project management. It has improved functions such as built-in schedule generation, cost simulation of changed budget and built-in resource allocation comparing with the current systems. To develop an integrated nD CAD system, this study attempts an integrated method to link 5D and 6D objects based on 4D object.

Keywords: building information modeling, visual simulation, 3D object, nD CAD augmented reality

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Authors: Ria Ghosh, Soumendra Singh, Dipanjan Mukherjee, Susmita Mondal, Monojit Das, Uttam Pal, Aniruddha Adhikari, Aman Bhushan, Surajit Bose, Siddharth Sankar Bhattacharyya, Debasish Pal, Tanusri Saha-Dasgupta, Maitree Bhattacharyya, Debasis Bhattacharyya, Asim Kumar Mallick, Ranjan Das, Samir Kumar Pal

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Drug delivery to a target without adverse effects is one of the major criteria for clinical use. Herein, we have made an attempt to explore the delivery efficacy of SDS surfactant in a monomer and micellar stage during the delivery of the model drug, Toluidine Blue (TB) from the micellar cavity to DNA. Molecular recognition of pre-micellar SDS encapsulated TB with DNA occurs at a rate constant of k1 ~652 s 1. However, no significant release of encapsulated TB at micellar concentration was observed within the experimental time frame. This originated from the higher binding affinity of TB towards the nano-cavity of SDS at micellar concentration which does not allow the delivery of TB from the nano-cavity of SDS micelles to DNA. Thus, molecular recognition controls the extent of DNA recognition by TB which in turn modulates the rate of delivery of TB from SDS in a concentration-dependent manner.

Keywords: DNA, drug delivery, micelle, pre-micelle, SDS, toluidine blue

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Authors: Sundaram Arulmozhiraja, Kanade Shimizu, Yuta Yamamoto, Satoshi Ichikawa, Maenaka Katsumi, Hiroaki Tokiwa

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Drug discovery is shifting from small molecule based drugs targeting local active site to middle molecules (MM) targeting large, flat, and groove-shaped binding sites, for example, protein-protein interface because at least half of all targets assumed to be involved in human disease have been classified as “difficult to drug” with traditional small molecules. Hence, MMs such as peptides, natural products, glycans, nucleic acids with various high potent bioactivities become important targets for drug discovery programs in the recent years as they could be used for ‘undruggable” intracellular targets. Cell membrane permeability is one of the key properties of pharmacodynamically active MM drug compounds and so evaluating this property for the potential MMs is crucial. Computational prediction for cell membrane permeability of molecules is very challenging; however, recent advancement in the molecular dynamics simulations help to solve this issue partially. It is expected that MMs with high membrane permeability will enable drug discovery research to expand its borders towards intracellular targets. Further to understand the chemistry behind the permeability of MMs, it is necessary to investigate their conformational changes during the permeation through membrane and for that their interactions with the membrane field should be studied reliably because these interactions involve various non-bonding interactions such as hydrogen bonding, -stacking, charge-transfer, polarization dispersion, and non-classical weak hydrogen bonding. Therefore, parameters-based classical mechanics calculations are hardly sufficient to investigate these interactions rather, quantum mechanical (QM) calculations are essential. Fragment molecular orbital (FMO) method could be used for such purpose as it performs ab initio QM calculations by dividing the system into fragments. The present work is aimed to study the cell permeability of middle molecules using molecular dynamics simulations and FMO-QM calculations. For this purpose, a natural compound syringolin and its analogues were considered in this study. Molecular simulations were performed using NAMD and Gromacs programs with CHARMM force field. FMO calculations were performed using the PAICS program at the correlated Resolution-of-Identity second-order Moller Plesset (RI-MP2) level with the cc-pVDZ basis set. The simulations clearly show that while syringolin could not permeate the membrane, its selected analogues go through the medium in nano second scale. These correlates well with the existing experimental evidences that these syringolin analogues are membrane-permeable compounds. Further analyses indicate that intramolecular -stacking interactions in the syringolin analogues influenced their permeability positively. These intramolecular interactions reduce the polarity of these analogues so that they could permeate the lipophilic cell membrane. Conclusively, the cell membrane permeability of various middle molecules with potent bioactivities is efficiently studied using molecular dynamics simulations. Insight of this behavior is thoroughly investigated using FMO-QM calculations. Results obtained in the present study indicate that non-bonding intramolecular interactions such as hydrogen-bonding and -stacking along with the conformational flexibility of MMs are essential for amicable membrane permeation. These results are interesting and are nice example for this theoretical calculation approach that could be used to study the permeability of other middle molecules. This work was supported by Japan Agency for Medical Research and Development (AMED) under Grant Number 18ae0101047.

Keywords: fragment molecular orbital theory, membrane permeability, middle molecules, molecular dynamics simulation

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Authors: Sandrine Dourdain, Cesar Lopez, Tamir Sukhbaatar, Guilhem Arrachart, Stephane Pellet-Rostaing

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A promising challenge in solvent extraction is to replace the conventional organic solvents, with ionic liquids (IL). Depending on the extraction systems, these new solvents show better efficiency than the conventional ones. Although some assumptions based on ions exchanges have been proposed in the literature, these properties are not predictable because the involved mechanisms are still poorly understood. It is well established that the mechanisms underlying solvent extraction processes are based not only on the molecular chelation of the extractant molecules but also on their ability to form supra-molecular aggregates due to their amphiphilic nature. It is therefore essential to evaluate how IL affects the aggregation properties of the extractant molecules. Our aim is to evaluate the influence of IL structure and polarity on solvent extraction mechanisms, by looking at the aggregation of the extractant molecules in IL. We compare extractant systems that are well characterized in common solvents and show thanks to SAXS and SANS measurements, that in the absence of IL ion exchange mechanisms, extraction properties are related to aggregation.

Keywords: solvent extraction in Ionic liquid, aggregation, Ionic liquids structure, SAXS, SANS

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Authors: Lim Yi Wei

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Structural equation modelling (SEM) is well-known in statistics due to its flexibility and accessibility. It plays an increasingly important role in the development of the education field. The number of research publications using SEM in education has increased in recent decades. However, there is a lack of scientific review conducted on SEM in education. The purpose of this study is to investigate research trends related to SEM in education. The researcher will use Vosviewer, Datawrapper, and SciMAT to do bibliometric analysis on 5549 papers that have been published in the Scopus database in the last five years. The result will show the publication trends of the most cited documents, the top contributing authors, countries, institutions, and journals in the research field. It will also look at how they relate to each other in terms of co-citation, collaboration, and co-occurrence of keywords. This study will benefit researchers and practitioners by identifying research trends and the current state of SEM in education.

Keywords: structural equation modeling, education, bibliometric analysis, Vosviewer

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Authors: Ceren Sevimli, Sedat İnan

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The Silurian Dadaş Formation within the Diyarbakir Basin in SE Türkiye, like other Silurian shales in North Africa and Middle East, represents a significant prospect for conventional and unconventional hydrocarbon exploration. The Diyarbakır Basin remains relatively underexplored, presenting untapped potential that warrants further investigation. This study focuses on the thermal maturity and hydrocarbon generation histories of the Silurian Dadaş shales, utilizing basin modeling approach. The Dadaş shales are organic-rich and contain mainly Type II kerogen, especially the basal layer contains up to 10 wt. %TOC and thus it is named as “hot shale”. The research integrates geological, geochemical, and basin modeling data to elucidate the unconventional hydrocarbon potential of this formation, which is crucial given the global demand for energy and the need for new resources. The data obtained from previous studies were used to calibrate basin model that has been established by using PetroMod software (Schlumberger). The calibrated model results suggest that Dadaş shales are in oil generation window and that the major episode for thermal maturation and hydrocarbon generation took place prior rot Alpine orogeny (uplift and erosion) The modeling results elucidate the burial history, maturity history, and hydrocarbon production history of the Silurian-aged Dadaş shales, as well as its hydrocarbon content in the area.

Keywords: dadaş formation, diyarbakır basin, silurian hot shale, unconventional hydrocarbon

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Authors: Juan Antonio Mondragon Sanchez, Ruben Santamaria

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The DNA G-quadruplex is a four-stranded DNA structure formed by stacked planes of four base paired guanines (G-quartet). Guanine rich DNA sequences appear in many sites of genomic DNA and can potential form G-quadruplexes, such as those occurring at 3'-terminus of the human telomeric DNA. The formation and stabilization of a G-quadruplex by small ligands at the telomeric region can inhibit the telomerase activity. In turn, the ligands can be used to down regulate oncogene expression making G-quadruplex an attractive target for anticancer therapy. Many G-quadruplex ligands have been proposed with a planar core to facilitate the pi–pi stacking and electrostatic interactions with the G-quartets. However, many drug candidates are impossibilitated to discriminate a G-quadruplex from a double helix DNA structure. In this context, it is important to investigate the site topology for the interaction of a G-quadruplex with a ligand. In this work, we determine the free energy surface of a G-quadruplex-ligand to study the binding modes of the G-quadruplex (TG4T) with the daunomycin (DM) drug. The complex TG4T-DM is studied using classical molecular dynamics in combination with metadynamics simulations. The metadynamics simulations permit an enhanced sampling of the conformational space with a modest computational cost and obtain free energy surfaces in terms of the collective variables (CV). The free energy surfaces of TG4T-DM exhibit other local minima, indicating the presence of additional binding modes of daunomycin that are not observed in short MD simulations without the metadynamics approach. The results are compared with similar calculations on a different structure (the mutated mu-G4T-DM where the 5' thymines on TG4T-DM have been deleted). The results should be of help to design new G-quadruplex drugs, and understand the differences in the recognition topology sites of the duplex and quadruplex DNA structures in their interaction with ligands.

Keywords: g-quadruplex, cancer, molecular dynamics, metadynamics

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Authors: ZerarkaHizia, Akchiche Mustapha, Prunier Florent

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Landslide of Ain El Hammam (AEH) has been an old slip since 1969; it was reactivated after an intense rainfall period in 2008 where it presents a complex shape and affects broad areas. The schist of AEH is more or less altered; the alteration is facilitated by the fracturing of the rock in its upper part, the presence of flowing water as well as physical and chemical mechanisms of desegregation in joint of altered schist. The factors following these instabilities are mostly related to the geological formation, the hydro-climatic conditions and the topography of the region. The city of AEH is located on the top of a steep slope at 50 km from the city of TiziOuzou (Algeria). AEH’s topographic monitoring of unstable slope allows analyzing the structure and the different deformation mechanism and the gradual change in the geometry, the direction of change of slip. It also allows us to delimit the area affected by the movement. This work aims to study the behavior of AEH landslide with topographic monitoring and to validate the results with numerical modeling of the slip site, when the hydraulic factors are identified as the most important factors for the reactivation of this landslide. With the help of the numerical code PLAXIS 2D and PlaxFlow, the precipitations and the steady state flow are modeled. To identify the mechanism of deformation and to predict the spread of the AEH landslide numerically, we used the equivalent deviatory strain, and these results were visualized by MATLAB software.

Keywords: equivalent deviatory strain, landslide, numerical modeling, topographic monitoring

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Authors: M. Wajahat, M. Shoaib, A. Waheed

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As a result of increase in world energy demand as well as the demand for heating, refrigeration and air conditioning, energy engineers are now more inclined towards the renewable energy especially solar based thermal driven refrigeration and air conditioning systems. This research is emphasized on solar assisted adsorption refrigeration system to provide comfort conditions for a building in Islamabad. The adsorption chiller can be driven by low grade heat at low temperature range (50 -80 °C) which is lower than that required for generator in absorption refrigeration system which may be furnished with the help of common flat plate solar collectors (FPC). The aim is to offset the total energy required for building’s heating and cooling demand by using FPC’s thus reducing dependency on primary energy source hence saving energy. TRNSYS is a dynamic modeling and simulation tool which can be utilized to simulate the working of a complete solar based adsorption chiller to meet the desired cooling and heating demand during summer and winter seasons, respectively. Modeling and detailed parametric analysis of the whole system is to be carried out to determine the optimal system configuration keeping in view various design constraints. Main focus of the study is on solar thermal loop of the adsorption chiller to reduce the contribution from the auxiliary devices.

Keywords: flat plate collector, energy saving, solar assisted adsorption chiller, TRNSYS

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Authors: Rashmi Malik, Videep Mishra

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The practice of generative design has become a transformative approach for an efficient way of generating multiple iterations for any design project. The conventional way of modeling the game elements is very time-consuming and requires skilled artists to design. A 3D modeling tool like 3D S Max, Blender, etc., is used traditionally to create the game library, which will take its stipulated time to model. The study is focused on using the generative design tool to increase the efficiency in game development at the stage of prop and environment generation. This will involve procedural level and customized regulated or randomized assets generation. The paper will present the system design approach using generative tools like Grasshopper (visual scripting) and other scripting tools to automate the process of game library modeling. The script will enable the generation of multiple products from the single script, thus creating a system that lets designers /artists customize props and environments. The main goal is to measure the efficacy of the automated system generated to create a wide variety of game elements, further reducing the need for manual content creation and integrating it into the workflow of AAA and Indie Games.

Keywords: iterative game design, generative design, gaming asset automation, generative game design

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Authors: Gloria James, S. K. Nema, T. S. Anantha Singh, P. Vadivel Murugan

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The usage of tyre has increased enormously in day to day life. The used tyre and rubber products pose major threat to the environment. Conventional thermal techniques such as low temperature pyrolysis and incineration produce high molecular organic compounds (condensed and collected as aromatic oil) and carbon soot particles. Plasma gasification technique can dispose tyre waste and generate combustible gases and avoid the formation of high molecular aromatic compounds. These gases generated in plasma gasification process can be used to generate electricity or as fuel wherever required. Although many experiments have been done on plasma pyrolysis of tyres, very little work has been done on plasma gasification of tyres. In this work plasma gasification of waste tyres have been conducted in a fixed bed reactor having graphite electrodes and direct current (DC) arc plasma system. The output of this work has been compared with the previous work done on plasma pyrolysis of tyres by different authors. The aim of this work is to compare different process based on gas generation, efficiency of the process and explore the most effective option for energy recovery from waste tyres.

Keywords: plasma, gasification, syngas, tyre waste

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Authors: Mohamed Elshal, Hazim El-Mounayri, Omar El-Mounayri

Abstract:

Emergency department (ED) is considered as a complex system of interacting entities: patients, human resources, software and hardware systems, interfaces, and other systems. This paper represents a research for implementing a detailed Systems Engineering (SE) approach in a mid-size hospital in central Indiana. This methodology will be applied by “The Initiative for Product Lifecycle Innovation (IPLI)” institution at Indiana University to study and solve the crowding problem with the aim of increasing throughput of patients and enhance their treatment experience; therefore, the nature of crowding problem needs to be investigated with all other problems that leads to it. The presented SE methods are workflow analysis and systems modeling where SE tools such as Microsoft Visio are used to construct a group of system-level diagrams that demonstrate: patient’s workflow, documentation and communication flow, data systems, human resources workflow and requirements, leadership involved, and integration between ER different systems. Finally, the ultimate goal will be managing the process through implementation of an executable model using commercialized software tools, which will identify bottlenecks, improve documentation flow, and help make the process faster.

Keywords: systems modeling, ED operation, workflow modeling, systems analysis

Procedia PDF Downloads 181

Authors: Edina Koch, Károly Gombás, Márton Maller

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The Little Plain is located along the Danube river, and this area is a “hotbed” of sand boil formation. This is due to the combination of a 100-250 m thick gravel layer beneath the Little Plain with a relatively thin blanket of poor soil spreading the gravel with variable thickness. Sand boils have a tradition and history in this area. It was possible to know which sand boil started and stopped working at what water level, and some of them even have names. The authors present a 2D finite element model of groundwater flow through a selected cross-section of the Danube river, which observed activation of piping phenomena during the 2013 flood event. Soil parametrization is based on a complex site investigation program conducted along the Danube River in the Little Plain.

Keywords: site characterization, groundwater flow, numerical modeling, sand boil

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Authors: Michael Josef Schwerer

Abstract:

Background: Analyzing any aircraft accident is mandatory based on the regulations of the International Civil Aviation Organization and the respective country’s criminal prosecution authorities. Legal medicine investigations are unavoidable when fatalities involve the flight crew or when doubts arise concerning the pilot’s aeromedical health status before the event. As a result of frequently tremendous blunt and sharp force trauma along with the impact of the aircraft to the ground, consecutive blast or fire exposition of the occupants or putrefaction of the dead bodies in cases of delayed recovery, relevant findings can be masked or destroyed and therefor being inaccessible in standard pathology practice comprising just forensic autopsy and histopathology. Such cases are of considerable risk of remaining unsolved without legal consequences for those responsible. Further, no lessons can be drawn from these scenarios to improve flight safety and prevent future mishaps. Aims and Methods: To learn from previously unsolved aircraft accidents, re-evaluations of the investigation files and modern molecular pathology studies were performed. Genetic testing involved predominantly PCR-based analysis of gene regulation, studying DNA promotor methylations, RNA transcription and posttranscriptional regulation. In addition, the presence or absence of infective agents, particularly DNA- and RNA-viruses, was studied. Technical adjustments of molecular genetic procedures when working with archived sample material were necessary. Standards for the proper interpretation of the respective findings had to be settled. Results and Discussion: Additional molecular genetic testing significantly contributes to the quality of forensic pathology assessment in aviation mishaps. Previously undetected cardiotropic viruses potentially explain e.g., a pilot’s sudden incapacitation resulting from cardiac failure or myocardial arrhythmia. In contrast, negative results for infective agents participate in ruling out concerns about an accident pilot’s fitness to fly and the aeromedical examiner’s precedent decision to issue him or her an aeromedical certificate. Care must be taken in the interpretation of genetic testing for pre-existing diseases such as hypertrophic cardiomyopathy or ischemic heart disease. Molecular markers such as mRNAs or miRNAs, which can establish these diagnoses in clinical patients, might be misleading in-flight crew members because of adaptive changes in their tissues resulting from repeated mild hypoxia during flight, for instance. Military pilots especially demonstrate significant physiological adjustments to their somatic burdens in flight, such as cardiocirculatory stress and air combat maneuvers. Their non-pathogenic alterations in gene regulation and expression will likely be misinterpreted for genuine disease by inexperienced investigators. Conclusions: The growing influence of molecular pathology on legal medicine practice has found its way into aircraft accident investigation. As appropriate quality standards for laboratory work and data interpretation are provided, forensic genetic testing supports the medico-legal analysis of aviation mishaps and potentially reduces the number of unsolved events in the future.

Keywords: aviation medicine, aircraft accident investigation, forensic pathology, molecular pathology

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Authors: Noora Al-Shanfari, M. Mazharul Islam

Abstract:

The cumulative incidence function (CIF) is a fundamental approach for analyzing survival data in the presence of competing risks, which estimates the marginal probability for each competing event. Parametric modeling of CIF has the advantage of fitting various shapes of CIF and estimates the impact of covariates with maximum efficiency. To calculate the total CIF's covariate influence using a parametric model., it is essential to parametrize the baseline of the CIF. As the CIF is an improper function by nature, it is necessary to utilize an improper distribution when applying parametric models. The Gompertz distribution, which is an improper distribution, is limited in its applicability as it only accounts for monotone hazard shapes. The generalized Gompertz distribution, however, can adapt to a wider range of hazard shapes, including unimodal, bathtub, and monotonic increasing or decreasing hazard shapes. In this paper, the generalized Gompertz distribution is used to parametrize the baseline of the CIF, and the parameters of the proposed model are estimated using the maximum likelihood approach. The proposed model is compared with the existing Gompertz model using the Akaike information criterion. Appropriate statistical test procedures and model-fitting criteria will be used to test the adequacy of the model. Both models are applied to the ‘colon’ dataset, which is available in the “biostat3” package in R.

Keywords: competing risks, cumulative incidence function, improper distribution, parametric modeling, survival analysis

Procedia PDF Downloads 104

Authors: Dana Alghool, Tarek ElMekkawy, Mohamed Haouari, Adel Elomari

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District cooling systems have captured the attentions of many researchers recently due to the enormous benefits offered by such system in comparison with traditional cooling technologies. It is considered a major component of urban cities due to the significant reduction of energy consumption. This paper aims to find the optimal design and operation of district cooling systems by developing a mixed integer linear programming model to minimize the annual total system cost and satisfy the end-user cooling demand. The proposed model is experimented with different cooling demand scenarios. The results of the very high cooling demand scenario are only presented in this paper. A sensitivity analysis on different parameters of the model was performed.

Keywords: Annual Cooling Demand, Compression Chiller, Mathematical Modeling, District Cooling Systems, Optimization

Procedia PDF Downloads 202

Authors: Gayathri Sadanala, Shibam Pokhrel, Owen Murphy

Abstract:

In the ever-evolving landscape of education, Virtual Reality (VR) environments offer a promising avenue for enhancing student engagement and learning experiences. However, understanding and predicting student behavior within these immersive settings remain challenging tasks. This paper presents a comprehensive study on the predictive modeling of student behavior in VR using machine learning techniques. We introduce a rich data set capturing student interactions, movements, and progress within a VR orientation program. The dataset is divided into training and testing sets, allowing us to develop and evaluate predictive models for various aspects of student behavior, including engagement levels, task completion, and performance. Our machine learning approach leverages a combination of feature engineering and model selection to reveal hidden patterns in the data. We employ regression and classification models to predict student outcomes, and the results showcase promising accuracy in forecasting behavior within VR environments. Furthermore, we demonstrate the practical implications of our predictive models for personalized VR-based learning experiences and early intervention strategies. By uncovering the intricate relationship between student behavior and VR interactions, we provide valuable insights for educators, designers, and developers seeking to optimize virtual learning environments.

Keywords: interaction, machine learning, predictive modeling, virtual reality

Procedia PDF Downloads 143