Search results for: integrative bioinformatics
Commenced in January 2007
Frequency: Monthly
Edition: International
Paper Count: 369

Search results for: integrative bioinformatics

159 Prediction and Analysis of Human Transmembrane Transporter Proteins Based on SCM

Authors: Hui-Ling Huang, Tamara Vasylenko, Phasit Charoenkwan, Shih-Hsiang Chiu, Shinn-Ying Ho

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The knowledge of the human transporters is still limited due to technically demanding procedure of crystallization for the structural characterization of transporters by spectroscopic methods. It is desirable to develop bioinformatics tools for effective analysis of available sequences in order to identify human transmembrane transporter proteins (HMTPs). This study proposes a scoring card method (SCM) based method for predicting HMTPs. We estimated a set of propensity scores of dipeptides to be HMTPs using SCM from the training dataset (HTS732) consisting of 366 HMTPs and 366 non-HMTPs. SCM using the estimated propensity scores of 20 amino acids and 400 dipeptides -as HMTPs, has a training accuracy of 87.63% and a test accuracy of 66.46%. The five top-ranked dipeptides include LD, NV, LI, KY, and MN with scores 996, 992, 989, 987, and 985, respectively. Five amino acids with the highest propensity scores are Ile, Phe, Met, Gly, and Leu, that hydrophobic residues are mostly highly-scored. Furthermore, obtained propensity scores were used to analyze physicochemical properties of human transporters.

Keywords: dipeptide composition, physicochemical property, human transmembrane transporter proteins, human transmembrane transporters binding propensity, scoring card method

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158 The Integration Process of Non-EU Citizens in Luxembourg: From an Empirical Approach Toward a Theoretical Model

Authors: Angela Odero, Chrysoula Karathanasi, Michèle Baumann

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Integration of foreign communities has been a forefront issue in Luxembourg for some time now. The country’s continued progress depends largely on the successful integration of immigrants. The aim of our study was to analyze factors which intervene in the course of integration of Non-EU citizens through the discourse of Non-EU citizens residing in Luxembourg, who have signed the Welcome and Integration Contract (CAI). The two-year contract offers integration services to assist foreigners in getting settled in the country. Semi-structured focus group discussions with 50 volunteers were held in English, French, Spanish, Serbo-Croatian or Chinese. Participants were asked to talk about their integration experiences. Recorded then transcribed, the transcriptions were analyzed with the help of NVivo 10, a qualitative analysis software. A systematic and reiterative analysis of decomposing and reconstituting was realized through (1) the identification of predetermined categories (difficulties, challenges and integration needs) (2) initial coding – the grouping together of similar ideas (3) axial coding – the regrouping of items from the initial coding in new ways in order to create sub-categories and identify other core dimensions. Our results show that intervening factors include language acquisition, professional career and socio-cultural activities or events. Each of these factors constitutes different components whose weight shifts from person to person and from situation to situation. Connecting these three emergent factors are two elements essential to the success of the immigrant’s integration – the role of time and deliberate effort from the immigrants, the community, and the formal institutions charged with helping immigrants integrate. We propose a theoretical model where the factors described may be classified in terms of how they predispose, facilitate, and / or reinforce the process towards a successful integration. Measures currently in place propose one size fits all programs yet integrative measures which target the family unit and those customized to target groups based on their needs would work best.

Keywords: integration, integration services, non-eu citizens, qualitative analysis, third country nationals

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157 Planning for Cities in Transition: Urban Conservation and Urban Development in Potchefstroom, South Africa as a Case Study

Authors: Fortune Mangara

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The world is undergoing the largest wave of urban growth in history due to rapid urbanization. Africa’s fast rate of urbanization is being driven by several factors such as population growth and migration. Urbanization results in development pressure on existing infrastructure, and numerous existing buildings are being destroyed in the process. Many of these buildings are built by environmental heritage resources which are part of the city's heritage and are therefore valuable. Many built environment heritage resources are currently being destroyed due to development pressure, while others are facing the risk of destruction or abandonment. There are different approaches that inform urban development and urban conservation. The modernist and post-modernist dichotomy has played an influencing role on how development or conservation of built environment heritage resources are approached. The fragmented nature of historical urban conservation paradigms and theories are also reflected in the evolution of policy and legislation that guide urban development and conservation of built heritage resources. Urban development and conservation have a long history of being guided by separated policies and legislation. However, recent international and South African policy and legislation had started to acknowledge the importance of integrating urban development and urban conservation. Spatial planning guides urban development and can be used as an integrative tool. With the aforementioned in mind, the main research question that guides this study is: What role does spatial planning play in the coexistence of urban development and urban conservation in a city in transition? The main purpose of this research is to use spatial planning as a tool for integrating urban conservation and urban development with reference to built environmental heritage resources. A qualitative research methodology is going to be employed in which a singular case study will be used as the research design. A qualitative document analysis will be used to collect data. Potchefstroom is going to be used as a case study as it is the oldest town in the North West province therefore is rich in built environmental heritage resources.

Keywords: built environmental heritage resources, document analysis, spatial planning, urban conservation, urban development

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156 Influence of Bacterial Biofilm on the Corrosive Processes in Electronic Equipment

Authors: Iryna P. Dzieciuch, Michael D. Putman

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Humidity is known to degrade Navy ship electronic equipment, especially in hot moist environments. If left untreated, it can cause significant and permanent damage. Even rigorous inspection and frequent clean-up would not prevent further equipment contamination and degradation because of the constant presence of favorable growth conditions for many microorganisms. Generally, relative humidity levels of less than 60% will inhibit corrosion in electronic equipment, but because NAVY electronics often operate in hot and humid environments, prevention via dehumidification is not always possible. Currently, there is no defined research that fully describes key mechanisms which cause electronics and its coating degradation. The corrosive action of most bacteria is mainly developed through (i) mycelium adherence to the metal plates, (ii) facilitation the formation of pitting areas, (iii) production of organic acids such as citric, iso-citric, cis-aconitic, alpha-ketoglutaric, which are corrosive to electronic equipment and its components. Our approach studies corrosive action in electronic equipment: circuit-board, wires and connections that are exposed in the humid environment that gets worse during condensation. In our new approach the technical task is built on work with the bacterial communities in public areas, bacterial genetics, bioinformatics, biostatistics and Scanning Electron Microscopy (SEM) of corroded circuit boards. Based on these methods, we collect and examine environmental samples from biofilms of the corroded and non-corroded sites, where bacterial contamination of electronic equipment, such as machine racks and shore boats, is an ongoing concern. Sample collection and sample analysis is focused on addressing the key questions identified above through the following tasks: laboratory sample processing and evaluation under scanning electron microscopy, initial sequencing and data evaluation; bioinformatics and data analysis. Preliminary results from scanning electron microscopy (SEM) have revealed that metal particulates and alloys in corroded samples consists mostly of Tin ( < 40%), Silicon ( < 4%), Sulfur ( < 1%), Aluminum ( < 2%), Magnesium ( < 2%), Copper ( < 1%), Bromine ( < 2%), Barium ( <1%) and Iron ( < 2%) elements. We have also performed X 12000 magnification of the same sites and that proved existence of undisrupted biofilm organelles and crystal structures. Non-corrosion sites have revealed high presence of copper ( < 47%); other metals remain at the comparable level as on the samples with corrosion. We have performed X 1000 magnification on the non-corroded at the sites and have documented formation of copper crystals. The next step of this study, is to perform metagenomics sequencing at all sites and to compare bacterial composition present in the environment. While copper is nontoxic to the living organisms, the process of bacterial adhesion creates acidic environment by releasing citric, iso-citric, cis-aconitic, alpha-ketoglutaric acidics, which in turn release copper ions Cu++, which that are highly toxic to the bacteria and higher order living organisms. This phenomenon, might explain natural “antibiotic” properties that are lacking in elements such as tin. To prove or deny this hypothesis we will use next - generation sequencing (NGS) methods to investigate types and growth cycles of bacteria that from bacterial biofilm the on corrosive and non-corrosive samples.

Keywords: bacteria, biofilm, circuit board, copper, corrosion, electronic equipment, organic acids, tin

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155 Modified Genome-Scale Metabolic Model of Escherichia coli by Adding Hyaluronic Acid Biosynthesis-Related Enzymes (GLMU2 and HYAD) from Pasteurella multocida

Authors: P. Pasomboon, P. Chumnanpuen, T. E-kobon

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Hyaluronic acid (HA) consists of linear heteropolysaccharides repeat of D-glucuronic acid and N-acetyl-D-glucosamine. HA has various useful properties to maintain skin elasticity and moisture, reduce inflammation, and lubricate the movement of various body parts without causing immunogenic allergy. HA can be found in several animal tissues as well as in the capsule component of some bacteria including Pasteurella multocida. This study aimed to modify a genome-scale metabolic model of Escherichia coli using computational simulation and flux analysis methods to predict HA productivity under different carbon sources and nitrogen supplement by the addition of two enzymes (GLMU2 and HYAD) from P. multocida to improve the HA production under the specified amount of carbon sources and nitrogen supplements. Result revealed that threonine and aspartate supplement raised the HA production by 12.186%. Our analyses proposed the genome-scale metabolic model is useful for improving the HA production and narrows the number of conditions to be tested further.

Keywords: Pasteurella multocida, Escherichia coli, hyaluronic acid, genome-scale metabolic model, bioinformatics

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154 The Use of Stochastic Gradient Boosting Method for Multi-Model Combination of Rainfall-Runoff Models

Authors: Phanida Phukoetphim, Asaad Y. Shamseldin

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In this study, the novel Stochastic Gradient Boosting (SGB) combination method is addressed for producing daily river flows from four different rain-runoff models of Ohinemuri catchment, New Zealand. The selected rainfall-runoff models are two empirical black-box models: linear perturbation model and linear varying gain factor model, two conceptual models: soil moisture accounting and routing model and Nedbør-Afrstrømnings model. In this study, the simple average combination method and the weighted average combination method were used as a benchmark for comparing the results of the novel SGB combination method. The models and combination results are evaluated using statistical and graphical criteria. Overall results of this study show that the use of combination technique can certainly improve the simulated river flows of four selected models for Ohinemuri catchment, New Zealand. The results also indicate that the novel SGB combination method is capable of accurate prediction when used in a combination method of the simulated river flows in New Zealand.

Keywords: multi-model combination, rainfall-runoff modeling, stochastic gradient boosting, bioinformatics

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153 An Integrated Assessment (IA) of Water Resources in the Speightstown Catchment, Barbados Using a GIS-Based Decision Support System

Authors: Anuradha Maharaj, Adrian Cashman

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The cross-cutting nature of water as a resource translates into the need for a better understanding of its movement, storage and loss at all points in the hydro-socioeconomic cycle. An integrated approach to addressing the issue of sustainability means quantitatively understanding: the linkages within this cycle, the role of water managers in resource allocation, and the critical factors influencing its scarcity. The Water Evaluation and Planning Tool (WEAP) is an integrative model that combines the catchment-scale hydrologic processes with a water management model, driven by environmental requirements and socioeconomic demands. The concept of demand priorities is included to represent the areas of greatest use within a given catchment. Located on Barbados’ West Coast, Speightstown and the surrounding areas encompass a well-developed tourist, residential and agricultural area. The main water resource for this area, and the rest of the island, is that of groundwater. The availability of groundwater in Barbados may be adversely affected by the projected changes in climate, such as reduced wet season rainfall. Economic development and changing sector priorities together with climate related changes have the potential to affect water resource abundance and by extension the allocation of resources for example in the Speightstown area. In order to investigate the potential impacts on the Speightstown area specifically, a WEAP Model of the study area was developed to estimate the present available water (baseline reference scenario 2000-2010). From this baseline scenario, it is envisioned that an exploration into projected changes in availability in the near term (2035-2045) and medium/long term (2065-2075) time frames will be undertaken. The generated estimations can assist water managers to better evaluate the status of and identify trends in water use and formulate adaptation measures to offset future deficits.

Keywords: water evaluation and planning system (WEAP), water availability, demand and supply, water allocation

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152 From a Top Sport Event to a Sporting Activity

Authors: Helge Rupprich, Elke Knisel

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In a time of mediazation and reduced physical movement, it is important to change passivity (akinesa) into physical activity to improve health. The approach is to encourage children, junior athletes, recreational athletes, and semi-professional athletes to do sports while attending a top sport event. The concept has the slogan: get out off your seat and move! A top sport event of a series of professional beach volleyball tournaments with 330.000 life viewers, 13,70 million cumulative reach viewers and 215,13 million advertising contacts is used as framework for different sports didactic approaches, social integrative approaches and migration valuations. An important aim is to use the big radiant power of the top sport event to extract active participants from the viewers of the top sport event. Even if it is the goal to improve physical activity, it is necessary to differentiate between the didactic approaches. The first approach contains psycho motoric exercises with children (N=158) between two and five years which was used in the project ‘largest sandbox of the city’. The second approach is social integration and promotion of activity of students (N=54) in the form of a student beach volleyball tournament. The third approach is activity in companies. It is based on the idea of health motivation of employees (N=62) in a big beach volleyball tournament. Fourth approach is to improve the sports leisure time activities of recreational athletes (N=292) in different beach volleyball tournaments. Fifthly approach is to build a foreign friendly measure which is implemented in junior athlete training with the French and German junior national team (N=16). Sixthly approach is to give semi professional athletes a tournament to develop their relation to active life. Seventh approach is social integration for disadvantaged people (N=123) in form of training with professional athletes. The top sport beach volleyball tournament had 80 athletes (N=80) and 34.000 viewers. In sum 785 athletes (N=785) did sports in 13 days. Over 34.000 viewers where counted in the first three days of top sport event. The project was evaluated positively by the City of Dresden, Politics of Saxony and the participants and will be continued in Dresden and expanded for the season 2015 in Jena.

Keywords: beach volleyball, event, sports didactic, sports project

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151 Microarray Data Visualization and Preprocessing Using R and Bioconductor

Authors: Ruchi Yadav, Shivani Pandey, Prachi Srivastava

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Microarrays provide a rich source of data on the molecular working of cells. Each microarray reports on the abundance of tens of thousands of mRNAs. Virtually every human disease is being studied using microarrays with the hope of finding the molecular mechanisms of disease. Bioinformatics analysis plays an important part of processing the information embedded in large-scale expression profiling studies and for laying the foundation for biological interpretation. A basic, yet challenging task in the analysis of microarray gene expression data is the identification of changes in gene expression that are associated with particular biological conditions. Careful statistical design and analysis are essential to improve the efficiency and reliability of microarray experiments throughout the data acquisition and analysis process. One of the most popular platforms for microarray analysis is Bioconductor, an open source and open development software project based on the R programming language. This paper describes specific procedures for conducting quality assessment, visualization and preprocessing of Affymetrix Gene Chip and also details the different bioconductor packages used to analyze affymetrix microarray data and describe the analysis and outcome of each plots.

Keywords: microarray analysis, R language, affymetrix visualization, bioconductor

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150 Cognitive Emotion Regulation Strategies in 9–14-Year-Old Hungarian Children with Neurotypical Development in the Light of the Hungarian Version of Cognitive Emotion Regulation Questionnaire for Children

Authors: Dorottya Horváth, Andras Lang, Diana Varro-Horvath

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This research activity and study is part of a major research effort to gain an integrative, neuropsychological, and personality psychological understanding of Attention Deficit Hyperactivity Disorder (ADHD) and thus improve the specification of diagnostic and therapeutic care. In the past, the neuropsychology section has investigated working memory, executive function, attention, and behavioural manifestations in children. Currently, we are looking for personality psychological protective factors for ADHD and its symptomatic exacerbation. We hypothesise that secure attachment, adaptive emotion regulation, and high resilience are protective factors. The aim of this study is to measure and report the results of a Hungarian sample of the Cognitive Emotion Regulation Questionnaire for Children (CERQ-k) because before studying groups with different developmental differences, it is essential to know the average scores of groups with neurotypical devel-opment. Until now, there was no Hungarian version of the above test, so we used our own translation. This questionnaire has been developed to assess children's thoughts after experiencing negative life events. It consists of 4-4 items per subscale, for a total of 36 items. The response categories for each item range from 1 (almost never) to 5 (almost always). The subscales were self-blame, blaming others, acceptance, planning, positive refocusing, rumination or thought-focusing, positive reappraisal, putting into perspective, and catastrophizing. The data for this study were collected from 120 children aged 9-14 years. It was analysed using descriptive statistical analysis, where the mean and standard deviation values for each age group, as well as the Cronbach's alpha value, were significant in testing the reliability of the questionnaire. The results showed that the questionnaire is a reliable and valid measuring instrument also on a Hungarian sample. These developments and results will allow the use of a version of the Cognitive Emotion Regulation Questionnaire for children in Hungarian and pave the way for the study of different developmental groups such as children with learning disabilities and/or with ADHD.

Keywords: neurotypical development, emotion regulation, negative life events, CERQ-k, Hungarian average scores

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149 Effect of the Food Distribution on Household Food Security Status in Iran

Authors: Delaram Ghodsi, Nasrin Omidvar, Hassan Eini-Zinab, Arash Rashidian, Hossein Raghfar

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Food supplementary programs are policy approaches that aim to reduce financial barriers to healthy diets and tackle food insecurity. This study aimed to evaluate the effect of the supportive section of Multidisciplinary Supplementary Program for Improvement of Nutritional Status of Children (MuPINSC) on households’ food security status and nutritional status of mothers. MuPINSC is a national integrative program in Iran that distributes supplementary food basket to malnourished or growth retarded children living in low-income families in addition to providing health services, including sanitation, growth monitoring, and empowerment of families. This longitudinal study is part of a comprehensive evaluation of the program. The study participants included 359 mothers of children aged 6 to 72 month under coverage of the supportive section of the program in two provinces of Iran (Semnan and Qazvin). Demographic and economic characteristics of families were assessed by a questionnaire. Data on food security of family was collected by locally adapted Household Food Insecurity Access Scale (HFIAS) at the baseline of the study and six month thereafter. Weight and height of mothers were measured at the baseline and end of the study and mother’s BMI was calculated. Data were analysed, using paired t-test, GEE (Generalized Estimating Equation), and Chi-square tests. Based on the findings, at the baseline, only 4.7% of families were food-secure, while 13.1%, 38.7% and, 43.5% were categorized as mild, moderate and severe food insecure. After six months follow up, the distribution of different levels of food security changed significantly (P<0.001) to 7.9%, 11.6%, 42.6%, and 38%, respectively. At the end of the study, the chance of food insecurity was significantly 20% lower than the beginning (OR=0.796; 0.653-0.971). No significant difference was observed in maternal BMI based on food security (P>0.05). The findings show that the food supplementary program for children improved household food security status in the studied households. Further research is needed to assess other factors that affect the effectiveness of this large scale program on nutritional status and household’s food security.

Keywords: food security, food supplementary program, household, malnourished children

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148 The Standard of Best Interest of the Child in Custody Adjudication under the Malaysian Laws

Authors: Roslina Che Soh

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Best interest of the child has been the prevailing principle of the custody legislations of most nations in the world. The tremendous shift from parental rights to parental responsibilities throughout the centuries had made the principle of best interests of the child as the utmost matter which parents must uphold in child upbringing. Despite the commitment to this principle is significantly enshrined in the United Nation Convention on Rights of the Child, the content and application of the principle differs across borders. Differences persist notwithstanding many countries have experienced a substantial shift over the last several decades in the types of custodial arrangements that are thought to best serve children’s interests. The laws in Malaysia similarly uphold this principle but do not provide further deliberation on the principle itself. The principle is entirely developed by the courts through decided cases. Thus, this paper seeks to discuss the extent of the application of best interest of the child principle in custody disputes. In doing so, it attempts to provide an overview of the current laws and the approach of the Civil and the Shariah courts in Malaysia in applying the principle in determining custody disputes. For purposes of comparison, it briefly examines the legislations and the courts practices in Australia and England on this matter. The purpose is to determine the best standard to be adopted by Malaysia and to propose improvement to the laws whenever appropriate.

Keywords: child custody, best interest, Malaysian law, bioinformatics, biomedicine

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147 Multi-omics Integrative Analysis with Genome-Scale Metabolic Model Simulation Reveals Reaction Essentiality data in Human Astrocytes Under the Lipotoxic Effect of Palmitic Acid

Authors: Janneth Gonzalez, Andres Pinzon Velasco, Maria Angarita, Nicolas Mendoza

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Astrocytes play an important role in various processes in the brain, including pathological conditions such as neurodegenerative diseases. Recent studies have shown that the increase in saturated fatty acids such as palmitic acid (PA) triggers pro-inflammatory pathways in the brain. The use of synthetic neurosteroids such as tibolone has demonstrated neuro-protective mechanisms. However, there are few studies on the neuro-protective mechanisms of tibolone, especially at the systemic (omic) level. In this study, we performed the integration of multi-omic data (transcriptome and proteome) into a human astrocyte genomic scale metabolic model to study the astrocytic response during palmitate treatment. We evaluated metabolic fluxes in three scenarios (healthy, induced inflammation by PA, and tibolone treatment under PA inflammation). We also use control theory to identify those reactions that control the astrocytic system. Our results suggest that PA generates a modulation of central and secondary metabolism, showing a change in energy source use through inhibition of folate cycle and fatty acid β-oxidation and upregulation of ketone bodies formation.We found 25 metabolic switches under PA-mediated cellular regulation, 9 of which were critical only in the inflammatory scenario but not in the protective tibolone one. Within these reactions, inhibitory, total, and directional coupling profiles were key findings, playing a fundamental role in the (de)regulation in metabolic pathways that increase neurotoxicity and represent potential treatment targets. Finally, this study framework facilitates the understanding of metabolic regulation strategies, andit can be used for in silico exploring the mechanisms of astrocytic cell regulation, directing a more complex future experimental work in neurodegenerative diseases.

Keywords: astrocytes, data integration, palmitic acid, computational model, multi-omics, control theory

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146 Methodical Approach for the Integration of a Digital Factory Twin into the Industry 4.0 Processes

Authors: R. Hellmuth

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The orientation of flexibility and adaptability with regard to factory planning is at machine and process level. Factory buildings are not the focus of current research. Factory planning has the task of designing products, plants, processes, organization, areas and the construction of a factory. The adaptability of a factory can be divided into three types: spatial, organizational and technical adaptability. Spatial adaptability indicates the ability to expand and reduce the size of a factory. Here, the area-related breathing capacity plays the essential role. It mainly concerns the factory site, the plant layout and the production layout. The organizational ability to change enables the change and adaptation of organizational structures and processes. This includes structural and process organization as well as logistical processes and principles. New and reconfigurable operating resources, processes and factory buildings are referred to as technical adaptability. These three types of adaptability can be regarded independently of each other as undirected potentials of different characteristics. If there is a need for change, the types of changeability in the change process are combined to form a directed, complementary variable that makes change possible. When planning adaptability, importance must be attached to a balance between the types of adaptability. The vision of the intelligent factory building and the 'Internet of Things' presupposes the comprehensive digitalization of the spatial and technical environment. Through connectivity, the factory building must be empowered to support a company's value creation process by providing media such as light, electricity, heat, refrigeration, etc. In the future, communication with the surrounding factory building will take place on a digital or automated basis. In the area of industry 4.0, the function of the building envelope belongs to secondary or even tertiary processes, but these processes must also be included in the communication cycle. An integrative view of a continuous communication of primary, secondary and tertiary processes is currently not yet available and is being developed with the aid of methods in this research work. A comparison of the digital twin from the point of view of production and the factory building will be developed. Subsequently, a tool will be elaborated to classify digital twins from the perspective of data, degree of visualization, and the trades. Thus a contribution is made to better integrate the secondary and tertiary processes in a factory into the added value.

Keywords: adaptability, digital factory twin, factory planning, industry 4.0

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145 DNpro: A Deep Learning Network Approach to Predicting Protein Stability Changes Induced by Single-Site Mutations

Authors: Xiao Zhou, Jianlin Cheng

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A single amino acid mutation can have a significant impact on the stability of protein structure. Thus, the prediction of protein stability change induced by single site mutations is critical and useful for studying protein function and structure. Here, we presented a deep learning network with the dropout technique for predicting protein stability changes upon single amino acid substitution. While using only protein sequence as input, the overall prediction accuracy of the method on a standard benchmark is >85%, which is higher than existing sequence-based methods and is comparable to the methods that use not only protein sequence but also tertiary structure, pH value and temperature. The results demonstrate that deep learning is a promising technique for protein stability prediction. The good performance of this sequence-based method makes it a valuable tool for predicting the impact of mutations on most proteins whose experimental structures are not available. Both the downloadable software package and the user-friendly web server (DNpro) that implement the method for predicting protein stability changes induced by amino acid mutations are freely available for the community to use.

Keywords: bioinformatics, deep learning, protein stability prediction, biological data mining

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144 Linguistic Insights Improve Semantic Technology in Medical Research and Patient Self-Management Contexts

Authors: William Michael Short

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Semantic Web’ technologies such as the Unified Medical Language System Metathesaurus, SNOMED-CT, and MeSH have been touted as transformational for the way users access online medical and health information, enabling both the automated analysis of natural-language data and the integration of heterogeneous healthrelated resources distributed across the Internet through the use of standardized terminologies that capture concepts and relationships between concepts that are expressed differently across datasets. However, the approaches that have so far characterized ‘semantic bioinformatics’ have not yet fulfilled the promise of the Semantic Web for medical and health information retrieval applications. This paper argues within the perspective of cognitive linguistics and cognitive anthropology that four features of human meaning-making must be taken into account before the potential of semantic technologies can be realized for this domain. First, many semantic technologies operate exclusively at the level of the word. However, texts convey meanings in ways beyond lexical semantics. For example, transitivity patterns (distributions of active or passive voice) and modality patterns (configurations of modal constituents like may, might, could, would, should) convey experiential and epistemic meanings that are not captured by single words. Language users also naturally associate stretches of text with discrete meanings, so that whole sentences can be ascribed senses similar to the senses of words (so-called ‘discourse topics’). Second, natural language processing systems tend to operate according to the principle of ‘one token, one tag’. For instance, occurrences of the word sound must be disambiguated for part of speech: in context, is sound a noun or a verb or an adjective? In syntactic analysis, deterministic annotation methods may be acceptable. But because natural language utterances are typically characterized by polyvalency and ambiguities of all kinds (including intentional ambiguities), such methods leave the meanings of texts highly impoverished. Third, ontologies tend to be disconnected from everyday language use and so struggle in cases where single concepts are captured through complex lexicalizations that involve profile shifts or other embodied representations. More problematically, concept graphs tend to capture ‘expert’ technical models rather than ‘folk’ models of knowledge and so may not match users’ common-sense intuitions about the organization of concepts in prototypical structures rather than Aristotelian categories. Fourth, and finally, most ontologies do not recognize the pervasively figurative character of human language. However, since the time of Galen the widespread use of metaphor in the linguistic usage of both medical professionals and lay persons has been recognized. In particular, metaphor is a well-documented linguistic tool for communicating experiences of pain. Because semantic medical knowledge-bases are designed to help capture variations within technical vocabularies – rather than the kinds of conventionalized figurative semantics that practitioners as well as patients actually utilize in clinical description and diagnosis – they fail to capture this dimension of linguistic usage. The failure of semantic technologies in these respects degrades the efficiency and efficacy not only of medical research, where information retrieval inefficiencies can lead to direct financial costs to organizations, but also of care provision, especially in contexts of patients’ self-management of complex medical conditions.

Keywords: ambiguity, bioinformatics, language, meaning, metaphor, ontology, semantic web, semantics

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143 Spatial Structure of First-Order Voronoi for the Future of Roundabout Cairo Since 1867

Authors: Ali Essam El Shazly

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The Haussmannization plan of Cairo in 1867 formed a regular network of roundabout spaces, though deteriorated at present. The method of identifying the spatial structure of roundabout Cairo for conservation matches the voronoi diagram with the space syntax through their geometrical property of spatial convexity. In this initiative, the primary convex hull of first-order voronoi adopts the integral and control measurements of space syntax on Cairo’s roundabout generators. The functional essence of royal palaces optimizes the roundabout structure in terms of spatial measurements and the symbolic voronoi projection of 'Tahrir Roundabout' over the Giza Nile and Pyramids. Some roundabouts of major public and commercial landmarks surround the pole of 'Ezbekia Garden' with a higher control than integral measurements, which filter the new spatial structure from the adjacent traditional town. Nevertheless, the least integral and control measures correspond to the voronoi contents of pollutant workshops and the plateau of old Cairo Citadel with the visual compensation of new royal landmarks on top. Meanwhile, the extended suburbs of infinite voronoi polygons arrange high control generators of chateaux housing in 'garden city' environs. The point pattern of roundabouts determines the geometrical characteristics of voronoi polygons. The measured lengths of voronoi edges alternate between the zoned short range at the new poles of Cairo and the distributed structure of longer range. Nevertheless, the shortest range of generator-vertex geometry concentrates at 'Ezbekia Garden' where the crossways of vast Cairo intersect, which maximizes the variety of choice at different spatial resolutions. However, the symbolic 'Hippodrome' which is the largest public landmark forms exclusive geometrical measurements, while structuring a most integrative roundabout to parallel the royal syntax. Overview of the symbolic convex hull of voronoi with space syntax interconnects Parisian Cairo with the spatial chronology of scattered monuments to conceive one universal Cairo structure. Accordingly, the approached methodology of 'voronoi-syntax' prospects the future conservation of roundabout Cairo at the inferred city-level concept.

Keywords: roundabout Cairo, first-order Voronoi, space syntax, spatial structure

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142 Modern Proteomics and the Application of Machine Learning Analyses in Proteomic Studies of Chronic Kidney Disease of Unknown Etiology

Authors: Dulanjali Ranasinghe, Isuru Supasan, Kaushalya Premachandra, Ranjan Dissanayake, Ajith Rajapaksha, Eustace Fernando

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Proteomics studies of organisms are considered to be significantly information-rich compared to their genomic counterparts because proteomes of organisms represent the expressed state of all proteins of an organism at a given time. In modern top-down and bottom-up proteomics workflows, the primary analysis methods employed are gel–based methods such as two-dimensional (2D) electrophoresis and mass spectrometry based methods. Machine learning (ML) and artificial intelligence (AI) have been used increasingly in modern biological data analyses. In particular, the fields of genomics, DNA sequencing, and bioinformatics have seen an incremental trend in the usage of ML and AI techniques in recent years. The use of aforesaid techniques in the field of proteomics studies is only beginning to be materialised now. Although there is a wealth of information available in the scientific literature pertaining to proteomics workflows, no comprehensive review addresses various aspects of the combined use of proteomics and machine learning. The objective of this review is to provide a comprehensive outlook on the application of machine learning into the known proteomics workflows in order to extract more meaningful information that could be useful in a plethora of applications such as medicine, agriculture, and biotechnology.

Keywords: proteomics, machine learning, gel-based proteomics, mass spectrometry

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141 Insights of Interaction Studies between HSP-60, HSP-70 Proteins and HSF-1 in Bubalus bubalis

Authors: Ravinder Singh, C Rajesh, Saroj Badhan, Shailendra Mishra, Ranjit Singh Kataria

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Heat shock protein 60 and 70 are crucial chaperones that guide appropriate folding of denatured proteins under heat stress conditions. HSP60 and HSP70 provide assistance in correct folding of a multitude of denatured proteins. The heat shock factors are the family of some transcription factors which controls the regulation of gene expression of proteins involved in folding of damaged or improper folded proteins during stress conditions. Under normal condition heat shock proteins bind with HSF-1 and act as its repressor as well as aids in maintaining the HSF-1’s nonactive and monomeric confirmation. The experimental protein structure for all these proteins in Bubalus bubalis is not known till date. Therefore computational approach was explored to identify three-dimensional structure analysis of all these proteins. In this study, an extensive in silico analysis has been performed including sequence comparison among species to comparative modeling of Bubalus bubalis HSP60, HSP70 and HSF-1 protein. The stereochemical properties of proteins were assessed by utilizing several scrutiny bioinformatics tools to ensure model accuracy. Further docking approach was used to study interactions between Heat shock proteins and HSF-1.

Keywords: Bubalus bubalis, comparative modelling, docking, heat shock protein

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140 Sorghum Resilience and Sustainability under Limiting and Non-limiting Conditions of Water and Nitrogen

Authors: Muhammad Tanveer Altaf, Mehmet Bedir, Waqas Liaqat, Gönül Cömertpay, Volkan Çatalkaya, Celaluddin Barutçular, Nergiz Çoban, Ibrahim Cerit, Muhammad Azhar Nadeem, Tolga Karaköy, Faheem Shehzad Baloch

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Food production needs to be almost double by 2050 in order to feed around 9 billion people around the Globe. Plant production mostly relies on fertilizers, which also have one of the main roles in environmental pollution. In addition to this, climatic conditions are unpredictable, and the earth is expected to face severe drought conditions in the future. Therefore, water and fertilizers, especially nitrogen are considered as main constraints for future food security. To face these challenges, developing integrative approaches for germplasm characterization and selecting the resilient genotypes performing under limiting conditions is very crucial for effective breeding to meet the food requirement under climatic change scenarios. This study is part of the European Research Area Network (ERANET) project for the characterization of the diversity panel of 172 sorghum accessions and six hybrids as control cultivars under limiting (+N/-H2O, -N/+H2O) and non-limiting conditions (+N+H2O). This study was planned to characterize the sorghum diversity in relation to resource Use Efficiency (RUE), with special attention on harnessing the interaction between genotype and environment (GxE) from a physiological and agronomic perspective. Experiments were conducted at Adana, a Mediterranean climate, with augmented design, and data on various agronomic and physiological parameters were recorded. Plentiful diversity was observed in the sorghum diversity panel and significant variations were seen among the limiting water and nitrogen conditions in comparison with the control experiment. Potential genotypes with the best performance are identified under limiting conditions. Whole genome resequencing was performed for whole germplasm under investigation for diversity analysis. GWAS analysis will be performed using genotypic and phenotypic data and linked markers will be identified. The results of this study will show the adaptation and improvement of sorghum under climate change conditions for future food security.

Keywords: germplasm, sorghum, drought, nitrogen, resources use efficiency, sequencing

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139 The Phylogenetic Investigation of Candidate Genes Related to Type II Diabetes in Man and Other Species

Authors: Srijoni Banerjee

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Sequences of some of the candidate genes (e.g., CPE, CDKAL1, GCKR, HSD11B1, IGF2BP2, IRS1, LPIN1, PKLR, TNF, PPARG) implicated in some of the complex disease, e.g. Type II diabetes in man has been compared with other species to investigate phylogenetic affinity. Based on mRNA sequence of these genes of 7 to 8 species, using bioinformatics tools Mega 5, Bioedit, Clustal W, distance matrix was obtained. Phylogenetic trees were obtained by NJ and UPGMA clustering methods. The results of the phylogenetic analyses show that of the species compared: Xenopus l., Danio r., Macaca m., Homo sapiens s., Rattus n., Mus m. and Gallus g., Bos taurus, both NJ and UPGMA clustering show close affinity between clustering of Homo sapiens s. (Man) with Rattus n. (Rat), Mus m. species for the candidate genes, except in case of Lipin1 gene. The results support the functional similarity of these genes in physiological and biochemical process involving man and mouse/rat. Therefore, in understanding the complex etiology and treatment of the complex disease mouse/rate model is the best laboratory choice for experimentation.

Keywords: phylogeny, candidate gene of type-2 diabetes, CPE, CDKAL1, GCKR, HSD11B1, IGF2BP2, IRS1, LPIN1, PKLR, TNF, PPARG

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138 Using Biofunctool® Index to Assess Soil Quality after Eight Years of Conservation Agriculture in New Caledonia

Authors: Remy Kulagowski, Tobias Sturm, Audrey Leopold, Aurelie Metay, Josephine Peigne, Alexis Thoumazeau, Alain Brauman, Bruno Fogliani, Florent Tivet

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A major challenge for agriculture is to enhance productivity while limiting the impact on the environment. Conservation agriculture (CA) is one strategy whereby both sustainability and productivity can be achieved by preserving and improving the soil quality. Soils provide and regulate a large number of ecosystem services (ES) such as agricultural productivity and climate change adaptation and mitigation. The aim of this study is to assess the impacts of contrasted CA crop management on soil functions for maize (Zea mays L.) cultivation in an eight years field experiment (2010-2018). The study included two CA practices: direct seeding in dead mulch (DM) and living mulch (LM), and conventional plough-based tillage (CT) practices on a fluvisol in New Caledonia (French Archipelago in the South Pacific). In 2018, soil quality of the cropping systems were evaluated with the Biofunctool® set of indicators, that consists in twelve integrative, in-field, and low-tech indicators assessing the biological, physical and chemical properties of soils. Main soil functions were evaluated including (i) carbon transformation, (ii) structure maintenance, and (iii) nutrient cycling in the ten first soil centimeters. The results showed significant higher score for soil structure maintenance (e.g., aggregate stability, water infiltration) and carbon transformation function (e.g., soil respiration, labile carbon) under CA in DM and LM when compared with CT. Score of carbon transformation index was higher in DM compared with LM. However, no significant effect of cropping systems was observed on nutrient cycling (i.e., nitrogen and phosphorus). In conclusion, the aggregated synthetic scores of soil multi-functions evaluated with Biofunctool® demonstrate that CA cropping systems lead to a better soil functioning. Further analysis of the results with agronomic performance of the soil-crop systems would allow to better understand the links between soil functioning and production ES of CA.

Keywords: conservation agriculture, cropping systems, ecosystem services, soil functions

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137 Characterization of Enterotoxigenic Escherichia coli CS6 Promoter

Authors: Mondal Indranil, Bhakat Debjyoti, Mukhopadayay Asish K., Chatterjee Nabendu S.

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CS6 is the prevalent CF in our region and deciphering its molecular regulators would play a pivotal role in reducing the burden of ETEC pathogenesis. In prokaryotes, most of the genes are under the control of one operon and the promoter present upstream of the gene regulates the transcription of that gene. Here the promoter of CS6 was characterized by computational method and further analyzed by β-galactosidase assay and sequencing. Promoter constructs and deletions were prepared as required to analyze promoter activity. The effect of different additives on the CS6 promoter was analysed by the β-galactosidase assay. Bioinformatics analysis done by Softberry/BPROM predicted fur, lrp, and crp boxes, -10 and -35 region upstream of the CS6 gene. The promoter construction in no promoter plasmid pTL61T showed that region -573 to +1 is actually the promoter region as predicted. Sequential deletion of the region upstream of CS6 revealed that promoter activity remains the same when -573bp to -350bp is deleted. But after the deletion of the upstream region -350 bp to -255bp, promoter expression decreases drastically to 26%. Further deletion also decreases promoter activity up to a little range. So the region -355bp to -255bp holds the promoter sequence for the CS6 gene. Additives like iron, NaCl, etc., modulate promoter activity in a dose-dependent manner. From the promoter analysis, it can be said that the minimum region lies between -254 and +1. Important region(s) lies between -350 bp to -255 bp upstream in the promoter, which might have important elements needed to control CS6 gene expression.

Keywords: microbiology, promoter, colonization factor, ETEC

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136 Development of Fuzzy Logic Control Ontology for E-Learning

Authors: Muhammad Sollehhuddin A. Jalil, Mohd Ibrahim Shapiai, Rubiyah Yusof

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Nowadays, ontology is common in many areas like artificial intelligence, bioinformatics, e-commerce, education and many more. Ontology is one of the focus areas in the field of Information Retrieval. The purpose of an ontology is to describe a conceptual representation of concepts and their relationships within a particular domain. In other words, ontology provides a common vocabulary for anyone who needs to share information in the domain. There are several ontology domains in various fields including engineering and non-engineering knowledge. However, there are only a few available ontology for engineering knowledge. Fuzzy logic as engineering knowledge is still not available as ontology domain. In general, fuzzy logic requires step-by-step guidelines and instructions of lab experiments. In this study, we presented domain ontology for Fuzzy Logic Control (FLC) knowledge. We give Table of Content (ToC) with middle strategy based on the Uschold and King method to develop FLC ontology. The proposed framework is developed using Protégé as the ontology tool. The Protégé’s ontology reasoner, known as the Pellet reasoner is then used to validate the presented framework. The presented framework offers better performance based on consistency and classification parameter index. In general, this ontology can provide a platform to anyone who needs to understand FLC knowledge.

Keywords: engineering knowledge, fuzzy logic control ontology, ontology development, table of content

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135 Isolation and Identification of Diacylglycerol Acyltransferase Type-2 (GAT2) Genes from Three Egyptian Olive Cultivars

Authors: Yahia I. Mohamed, Ahmed I. Marzouk, Mohamed A. Yacout

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Aim of this work was to study the genetic basis for oil accumulation in olive fruit via tracking DGAT2 (Diacylglycerol acyltransferase type-2) gene in three Egyptian Origen Olive cultivars namely Toffahi, Hamed and Maraki using molecular marker techniques and bioinformatics tools. Results illustrate that, firstly: specific genomic band of Maraki cultivars was identified as DGAT2 (Diacylglycerol acyltransferase type-2) and identical for this gene in Olea europaea with 100 % of similarity. Secondly, differential genomic band of Maraki cultivars which produced from RAPD fingerprinting technique reflected predicted distinguished sequence which identified as DGAT2 (Diacylglycerol acyltransferase type-2) in Fragaria vesca subsp. Vesca with 76% of sequential similarity. Third and finally, specific genomic specific band of Hamed cultivars was indentified as two fragments, 1-Olea europaea cultivar Koroneiki diacylglycerol acyltransferase type 2 mRNA, complete cds with two matches regions with 99% or 2-PREDICTED: Fragaria vesca subsp. vesca diacylglycerol O-acyltransferase 2-like (LOC101313050), mRNA with 86% of similarity.

Keywords: Olea europaea, fingerprinting, diacylglycerol acyltransferase type-2 (DGAT2), Egypt

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134 Multi-Omics Integrative Analysis Coupled to Control Theory and Computational Simulation of a Genome-Scale Metabolic Model Reveal Controlling Biological Switches in Human Astrocytes under Palmitic Acid-Induced Lipotoxicity

Authors: Janneth Gonzalez, Andrés Pinzon Velasco, Maria Angarita

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Astrocytes play an important role in various processes in the brain, including pathological conditions such as neurodegenerative diseases. Recent studies have shown that the increase in saturated fatty acids such as palmitic acid (PA) triggers pro-inflammatorypathways in the brain. The use of synthetic neurosteroids such as tibolone has demonstrated neuro-protective mechanisms. However, broad studies with a systemic point of view on the neurodegenerative role of PA and the neuro-protective mechanisms of tibolone are lacking. In this study, we performed the integration of multi-omic data (transcriptome and proteome) into a human astrocyte genomic scale metabolic model to study the astrocytic response during palmitate treatment. We evaluated metabolic fluxes in three scenarios (healthy, induced inflammation by PA, and tibolone treatment under PA inflammation). We also applied a control theory approach to identify those reactions that exert more control in the astrocytic system. Our results suggest that PA generates a modulation of central and secondary metabolism, showing a switch in energy source use through inhibition of folate cycle and fatty acid β‐oxidation and upregulation of ketone bodies formation. We found 25 metabolic switches under PA‐mediated cellular regulation, 9 of which were critical only in the inflammatory scenario but not in the protective tibolone one. Within these reactions, inhibitory, total, and directional coupling profiles were key findings, playing a fundamental role in the (de)regulation of metabolic pathways that may increase neurotoxicity and represent potential treatment targets. Finally, the overall framework of our approach facilitates the understanding of complex metabolic regulation, and it can be used for in silico exploration of the mechanisms of astrocytic cell regulation, directing a more complex future experimental work in neurodegenerative diseases.

Keywords: astrocytes, data integration, palmitic acid, computational model, multi-omics

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133 Precise Identification of Clustered Regularly Interspaced Short Palindromic Repeats-Induced Mutations via Hidden Markov Model-Based Sequence Alignment

Authors: Jingyuan Hu, Zhandong Liu

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CRISPR genome editing technology has transformed molecular biology by accurately targeting and altering an organism’s DNA. Despite the state-of-art precision of CRISPR genome editing, the imprecise mutation outcome and off-target effects present considerable risk, potentially leading to unintended genetic changes. Targeted deep sequencing, combined with bioinformatics sequence alignment, can detect such unwanted mutations. Nevertheless, the classical method, Needleman-Wunsch (NW) algorithm may produce false alignment outcomes, resulting in inaccurate mutation identification. The key to precisely identifying CRISPR-induced mutations lies in determining optimal parameters for the sequence alignment algorithm. Hidden Markov models (HMM) are ideally suited for this task, offering flexibility across CRISPR systems by leveraging forward-backward algorithms for parameter estimation. In this study, we introduce CRISPR-HMM, a statistical software to precisely call CRISPR-induced mutations. We demonstrate that the software significantly improves precision in identifying CRISPR-induced mutations compared to NW-based alignment, thereby enhancing the overall understanding of the CRISPR gene-editing process.

Keywords: CRISPR, HMM, sequence alignment, gene editing

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132 Development and Validation of an Instrument Measuring the Coping Strategies in Situations of Stress

Authors: Lucie Côté, Martin Lauzier, Guy Beauchamp, France Guertin

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Stress causes deleterious effects to the physical, psychological and organizational levels, which highlight the need to use effective coping strategies to deal with it. Several coping models exist, but they don’t integrate the different strategies in a coherent way nor do they take into account the new research on the emotional coping and acceptance of the stressful situation. To fill these gaps, an integrative model incorporating the main coping strategies was developed. This model arises from the review of the scientific literature on coping and from a qualitative study carried out among workers with low or high levels of stress, as well as from an analysis of clinical cases. The model allows one to understand under what circumstances the strategies are effective or ineffective and to learn how one might use them more wisely. It includes Specific Strategies in controllable situations (the Modification of the Situation and the Resignation-Disempowerment), Specific Strategies in non-controllable situations (Acceptance and Stubborn Relentlessness) as well as so-called General Strategies (Wellbeing and Avoidance). This study is intended to undertake and present the process of development and validation of an instrument to measure coping strategies based on this model. An initial pool of items has been generated from the conceptual definitions and three expert judges have validated the content. Of these, 18 items have been selected for a short form questionnaire. A sample of 300 students and employees from a Quebec university was used for the validation of the questionnaire. Concerning the reliability of the instrument, the indices observed following the inter-rater agreement (Krippendorff’s alpha) and the calculation of the coefficients for internal consistency (Cronbach's alpha) are satisfactory. To evaluate the construct validity, a confirmatory factor analysis using MPlus supports the existence of a model with six factors. The results of this analysis suggest also that this configuration is superior to other alternative models. The correlations show that the factors are only loosely related to each other. Overall, the analyses carried out suggest that the instrument has good psychometric qualities and demonstrates the relevance of further work to establish predictive validity and reconfirm its structure. This instrument will help researchers and clinicians better understand and assess coping strategies to cope with stress and thus prevent mental health issues.

Keywords: acceptance, coping strategies, stress, validation process

Procedia PDF Downloads 318
131 Greek Teachers' Understandings of Typical Language Development and of Language Difficulties in Primary School Children and Their Approaches to Language Teaching

Authors: Konstantina Georgali

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The present study explores Greek teachers’ understandings of typical language development and of language difficulties. Its core aim was to highlight that teachers need to have a thorough understanding of educational linguistics, that is of how language figures in education. They should also be aware of how language should be taught so as to promote language development for all students while at the same time support the needs of children with language difficulties in an inclusive ethos. The study, thus argued that language can be a dynamic learning mechanism in the minds of all children and a powerful teaching tool in the hands of teachers and provided current research evidence to show that structural and morphological particularities of native languages- in this case, of the Greek language- can be used by teachers to enhance children’s understanding of language and simultaneously improve oral language skills for children with typical language development and for those with language difficulties. The research was based on a Sequential Exploratory Mixed Methods Design deployed in three consecutive and integrative phases. The first phase involved 18 exploratory interviews with teachers. Its findings informed the second phase involving a questionnaire survey with 119 respondents. Contradictory questionnaire results were further investigated in a third phase employing a formal testing procedure with 60 children attending Y1, Y2 and Y3 of primary school (a research group of 30 language impaired children and a comparison group of 30 children with typical language development, both identified by their class teachers). Results showed both strengths and weaknesses in teachers’ awareness of educational linguistics and of language difficulties. They also provided a different perspective of children’s language needs and of language teaching approaches that reflected current advances and conceptualizations of language problems and opened a new window on how best they can be met in an inclusive ethos. However, teachers barely used teaching approaches that could capitalize on the particularities of the Greek language to improve language skills for all students in class. Although they seemed to realize the importance of oral language skills and their knowledge base on language related issues was adequate, their practices indicated that they did not see language as a dynamic teaching and learning mechanism that can promote children’s language development and in tandem, improve academic attainment. Important educational implications arose and clear indications of the generalization of findings beyond the Greek educational context.

Keywords: educational linguistics, inclusive ethos, language difficulties, typical language development

Procedia PDF Downloads 357
130 Virtual Screening of Potential Inhibitors against Efflux Pumps of Mycobacterium tuberculosis

Authors: Gagan Dhawan

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Mycobacterium tuberculosis was described as ‘captain of death’ with an inherent property of multiple drug resistance majorly caused by the competent mechanism of efflux pumps. In this study, various open source tools combining chemo-informatics with bioinformatics were used for efficient in-silico drug designing. The efflux pump, Rv1218c, belonging to the ABC transporter superfamily, which is predicted to be a tetronasin-transporter in M. tuberculosis was targeted. Recent studies have shown that Rv1218c forms a complex with two more efflux pumps (Rv1219c and Rv1217c) to provide multidrug resistance to the bacterium. The 3D structure of the protein was modeled (as the structure was unavailable in the previously collected databases on this gene). The TMHMM analysis of this protein in TubercuList has shown that this protein is present in the outer membrane of the bacterium. Virtual screening of compounds from various publically available chemical libraries was performed on the M. tuberculosis protein using various open source tools. These ligands were further assessed where various physicochemical properties were evaluated and analyzed. On comparison of different physicochemical properties, toxicity and docking, the ligand 2-(hydroxymethyl)-6-[4, 5, 6-trihydroxy-2-(hydroxymethyl) tetrahydropyran-3-yl] oxy-tetrahydropyran-3, 4, 5-triol was found to be best suited for further studies.

Keywords: drug resistance, efflux pump, molecular docking, virtual screening

Procedia PDF Downloads 349