Search results for: quantitative Nuclear Magnetic Resonance
4182 A Comparative Analysis of the Performance of COSMO and WRF Models in Quantitative Rainfall Prediction
Authors: Isaac Mugume, Charles Basalirwa, Daniel Waiswa, Mary Nsabagwa, Triphonia Jacob Ngailo, Joachim Reuder, Sch¨attler Ulrich, Musa Semujju
Abstract:
The Numerical weather prediction (NWP) models are considered powerful tools for guiding quantitative rainfall prediction. A couple of NWP models exist and are used at many operational weather prediction centers. This study considers two models namely the Consortium for Small–scale Modeling (COSMO) model and the Weather Research and Forecasting (WRF) model. It compares the models’ ability to predict rainfall over Uganda for the period 21st April 2013 to 10th May 2013 using the root mean square (RMSE) and the mean error (ME). In comparing the performance of the models, this study assesses their ability to predict light rainfall events and extreme rainfall events. All the experiments used the default parameterization configurations and with same horizontal resolution (7 Km). The results show that COSMO model had a tendency of largely predicting no rain which explained its under–prediction. The COSMO model (RMSE: 14.16; ME: -5.91) presented a significantly (p = 0.014) higher magnitude of error compared to the WRF model (RMSE: 11.86; ME: -1.09). However the COSMO model (RMSE: 3.85; ME: 1.39) performed significantly (p = 0.003) better than the WRF model (RMSE: 8.14; ME: 5.30) in simulating light rainfall events. All the models under–predicted extreme rainfall events with the COSMO model (RMSE: 43.63; ME: -39.58) presenting significantly higher error magnitudes than the WRF model (RMSE: 35.14; ME: -26.95). This study recommends additional diagnosis of the models’ treatment of deep convection over the tropics.Keywords: comparative performance, the COSMO model, the WRF model, light rainfall events, extreme rainfall events
Procedia PDF Downloads 2614181 Human Resource Management Functions; Employee Performance; Professional Health Workers In Public District Hospitals
Authors: Benjamin Mugisha Bugingo
Abstract:
Healthcare staffhas been considered as asignificant pillar to the health care system. However, the contest of human resources for health in terms of the turnover of health workers in Uganda has been more distinct in the latest years. The objective of the paper, therefore, were to investigate the influence Role Human resource management functions in on employeeperformance of professional health workers in public district hospitals in Kampala. The study objectives were: to establish the effect of performance management function, financialincentives, non-financial incentives, participation, and involvement in the decision-making on the employee performance of professional health workers in public district hospitals in Kampala. The study was devised in the social exchange theory and the equity theory. This study adopted a descriptive research design using quantitative approaches. The study used a cross-sectional research design with a mixed-methods approach. With a population of 402 individuals, the study considered a sample of 252 respondents, including doctors, nurses, midwives, pharmacists, and dentists from 3 district hospitals. The study instruments entailed a questionnaire as a quantitative data collection tool and interviews and focus group discussions as qualitative data gathering tools. To analyze quantitative data, descriptive statistics were used to assess the perceived status of Human resource management functions and the magnitude of intentions to stay, and inferential statistics were used to show the effect of predictors on the outcome variable by plotting a multiple linear regression. Qualitative data were analyzed in themes and reported in narrative and verbatim quotes and were used to complement descriptive findings for a better understanding of the magnitude of the study variables. The findings of this study showed a significant and positive effect of performance management function, financialincentives, non-financial incentives, and participation and involvement in decision-making on employee performance of professional health workers in public district hospitals in Kampala. This study is expected to be a major contributor for the improvement of the health system in the country and other similar settings as it has provided the insights for strategic orientation in the area of human resources for health, especially for enhanced employee performance in relation with the integrated human resource management approachKeywords: human resource functions, employee performance, employee wellness, profecial workers
Procedia PDF Downloads 984180 Synthesis, Microstructure and Photoluminescence Properties of Yttrium Orthovanadates: Influences of Silica Nano-Particles and Nano-Layers
Authors: Seyed Mahdi Rafiaei
Abstract:
In this investigation, firstly Eu3+ doped YVO4 phosphor was synthesized using solid-state method. Then silica was coated on the surface of particles via sol-gel method. To study the influence of SiO2 addition on microstructure and photoluminescence characteristics of YVO4:4% Eu3+ phosphor materials, we employed X-ray Diffraction (XRD), Field Emission Scanning Electron Microscope (FESEM), High-Resolution Transmitted Electron Microscope (HRTEM), Focused Ion Beam (FIB), Brunauer Emmett Teller (BET), Inductively coupled plasma (ICP), Electron Spin Resonance (ESR) and Photoluminescence (PL) equipments. The XPS characterization confirmed the formation of Y–O–Si and V-O-Si bondings between YVO4:Eu3+ phosphor particle and SiO2 coating. In addition, it was found that although the amounts of added SiO2 were not remarkable, but it resulted in enhancement of emission intensity of the phosphors. Finally by employing ESR analysis, it was shown that surface oxygen vacancies, result in reduction of V5+ to the lower valence state of V4+.Keywords: solid state, sol-gel, silica, coating, photoluminescence
Procedia PDF Downloads 2174179 Exploring Teacher Verbal Feedback on Postgraduate Students' Performances in Presentations in English
Authors: Nattawadee Sinpattanawong, Yaowaret Tharawoot
Abstract:
This is an analytic and descriptive classroom-centered research, the purpose of which is to explore teacher verbal feedback on postgraduate students’ performances in presentations in English in an English for Specific Purposes (ESP) postgraduate classroom. The participants are a Thai female teacher, two Thai female postgraduate students, and two foreign male postgraduate students. The current study draws on both classroom observation and interview data. The class focused on the students’ presentations and the teacher’s providing verbal feedback on them was observed nine times with audio recording and taking notes. For the interviews, the teacher was interviewed about linkages between her verbal feedback and each student’s presentation skills in English. For the data analysis, the audio files from the observations were transcribed and analyzed both quantitatively and qualitatively. The quantitative approach addressed the frequencies and percentages of content of the teacher’s verbal feedback for each student’s performances based on eight presentation factors (content, structure, grammar, coherence, vocabulary, speaking skills, involving the audience, and self-presentation). Based on the quantitative data including the interview data, a qualitative analysis of the transcripts was made to describe the occurrences of several content of verbal feedback for each student’s presentation performances. The study’s findings may help teachers to reflect on their providing verbal feedback based on various students’ performances in presentation in English. They also help students who have similar characteristics to the students in the present study when giving a presentation in English improve their presentation performances by applying the teacher’s verbal feedback content.Keywords: teacher verbal feedback, presentation factors, presentation in English, presentation performances
Procedia PDF Downloads 1494178 Design and Fabrication of Micro-Bubble Oxygenator
Authors: Chiang-Ho Cheng, An-Shik Yang, Hong-Yih Cheng
Abstract:
This paper applies the MEMS technology to design and fabricate a micro-bubble generator by a piezoelectric actuator. Coupled with a nickel nozzle plate, an annular piezoelectric ceramic was utilized as the primary structure of the generator. In operations, the piezoelectric element deforms transversely under an electric field applied across the thickness of the generator. The surface of the nozzle plate can expand or contract because of the induction of radial strain, resulting in the whole structure to bend, and successively transport oxygen micro-bubbles into the blood flow for enhancing the oxygen content in blood. In the tests, a high magnification microscope and a high speed CCD camera were employed to photograph the time evolution of meniscus shape of gaseous bubbles dispensed from the micro-bubble generator for flow visualization. This investigation thus explored the bubble formation process including the influences of inlet gas pressure along with driving voltage and resonance frequency on the formed bubble extent.Keywords: micro-bubble, oxygenator, nozzle, piezoelectric
Procedia PDF Downloads 3194177 The Influence of Coarse Aggregate Morphology on Concrete Workability: A Case Study with Algerian Crushed Limestone
Authors: Ahmed Boufedah Badissi, Ahmed Beroual, Farid Boursas
Abstract:
This research aims to elucidate the role of coarse aggregate in influencing the fresh properties of normal-strength concrete. Specifically, it is aimed to identify the optimal gradation of coarse aggregate to enhance workability. While existing literature discusses the impact of aggregate granularity on concrete workability, more numerical data or models need to quantify the relationship between workability, granularity, and coarse aggregate shape. The main objective is to create a model that describes how coarse aggregate morphology contributes to fresh concrete properties. To investigate the effect of coarse aggregate gradation on Normal Strength Concrete (NSC) workability, various combinations of coarse aggregates (4/22.4 mm) were produced in the laboratory, utilizing three elementary classes: finer coarse aggregate 4/8 mm (Fca), medium coarse aggregate 8/16 mm (Mca), and coarser coarse aggregate 16/22.4 mm (Cca). We introduced a factor, FCR (Finer to Coarser coarse aggregate Ratio), as a numerical parameter to provide a quantitative evaluation and more detailed results analysis. Quantitative characterization parameters for coarse aggregate morphology were established, exploring the influence of particle size distribution, specific surface, and aggregate shape on workability. The research findings are significant for establishing correlations between coarse aggregate morphology and concrete properties. FCR emerges as a valuable tool for predicting the impact of aggregate gradation variations on concrete. The results of this study create a valuable database for construction professionals and concrete producers, affirming that the fresh properties of NSC are intricately linked to coarse aggregate morphology, particularly gradation.Keywords: morphology, coarse aggregate, workability, fresh properties, gradation
Procedia PDF Downloads 624176 Enhancing Cybersecurity Protective Behaviour: Role of Information Security Competencies and Procedural Information Security Countermeasure Awareness
Authors: Norshima Humaidi, Saif Hussein Abdallah Alghazo
Abstract:
Cybersecurity threat have become a serious issue recently, and one of the cause is because human error, which is usually constituted by carelessness, ignorance, and failure to practice cybersecurity behaviour adequately. Using a data from a quantitative survey, Partial Least Squares-Structural Equation Modelling (PLS-SEM) analysis was used to determine the factors that affect cybersecurity protective behaviour (CPB). This study adapts cybersecurity protective behaviour model by focusing on two constructs that can enhance CPB: manager’s information security competencies (MISI) and procedural information security countermeasure (PCM) awareness. Theory of leadership competencies were adapted to measure user’s perception towards competencies among security managers/leader in the organization. Confirmatory factor analysis (CFA) testing shows that all the measurement items of each constructs were adequate in their validity individually based on their factor loading value. Moreover, each constructs are valid based on their parameter estimates and statistical significance. The quantitative research findings show that PCM awareness strongly influences CPB compared to MISI. Meanwhile, MISI was significantlyPCM awarenss. This study believes that the research findings can contribute to human behaviour in IS studies and are particularly beneficial to policy makers in improving organizations’ strategic plans in information security, especially in this new era. Most organizations spend time and resources to provide and establish strategic plans of information security; however, if employees are not willing to comply and practice information security behaviour appropriately, then these efforts are in vain.Keywords: cybersecurity, protection behaviour, information security, information security competencies, countermeasure awareness
Procedia PDF Downloads 954175 Biocellulose as Platform for the Development of Multifunctional Materials
Authors: Junkal Gutierrez, Hernane S. Barud, Sidney J. L. Ribeiro, Agnieszka Tercjak
Abstract:
Nowadays the interest on green nanocomposites and on the development of more environmental friendly products has been increased. Bacterial cellulose has been recently investigated as an attractive environmentally friendly material for the preparation of low-cost nanocomposites. The formation of cellulose by laboratory bacterial cultures is an interesting and attractive biomimetic access to obtain pure cellulose with excellent properties. Additionally, properties as molar mass, molar mass distribution, and the supramolecular structure could be control using different bacterial strain, culture mediums and conditions, including the incorporation of different additives. This kind of cellulose is a natural nanomaterial, and therefore, it has a high surface-to-volume ratio which is highly advantageous in composites production. Such property combined with good biocompatibility, high tensile strength, and high crystallinity makes bacterial cellulose a potential material for applications in different fields. The aim of this investigation work was the fabrication of novel hybrid inorganic-organic composites based on bacterial cellulose, cultivated in our laboratory, as a template. This kind of biohybrid nanocomposites gathers together excellent properties of bacterial cellulose with the ones displayed by typical inorganic nanoparticles like optical, magnetic and electrical properties, luminescence, ionic conductivity and selectivity, as well as chemical or biochemical activity. In addition, the functionalization of cellulose with inorganic materials opens new pathways for the fabrication of novel multifunctional hybrid materials with promising properties for a wide range of applications namely electronic paper, flexible displays, solar cells, sensors, among others. In this work, different pathways for fabrication of multifunctional biohybrid nanopapers with tunable properties based on BC modified with amphiphilic poly(ethylene oxide-b-propylene oxide-b-ethylene oxide) (EPE) block copolymer, sol-gel synthesized nanoparticles (titanium, vanadium and a mixture of both oxides) and functionalized iron oxide nanoparticles will be presented. In situ (biosynthesized) and ex situ (at post-production level) approaches were successfully used to modify BC membranes. Bacterial cellulose based biocomposites modified with different EPE block copolymer contents were developed by in situ technique. Thus, BC growth conditions were manipulated to fabricate EPE/BC nanocomposite during the biosynthesis. Additionally, hybrid inorganic/organic nanocomposites based on BC membranes and inorganic nanoparticles were designed via ex-situ method, by immersion of never-dried BC membranes into different nanoparticle solutions. On the one hand, sol-gel synthesized nanoparticles (titanium, vanadium and a mixture of both oxides) and on the other hand superparamagnetic iron oxide nanoparticles (SPION), Fe2O3-PEO solution. The morphology of designed novel bionanocomposites hybrid materials was investigated by atomic force microscopy (AFM) and scanning electron microscopy (SEM). In order to characterized obtained materials from the point of view of future applications different techniques were employed. On the one hand, optical properties were analyzed by UV-vis spectroscopy and spectrofluorimetry and on the other hand electrical properties were studied at nano and macroscale using electric force microscopy (EFM), tunneling atomic force microscopy (TUNA) and Keithley semiconductor analyzer, respectively. Magnetic properties were measured by means of magnetic force microscopy (MFM). Additionally, mechanical properties were also analyzed.Keywords: bacterial cellulose, block copolymer, advanced characterization techniques, nanoparticles
Procedia PDF Downloads 2294174 English as a Foreign Language Teachers' Perspectives on the Workable Approaches and Challenges that Encountered them when Teaching Reading Using E-Learning
Authors: Sarah Alshehri, Messedah Alqahtani
Abstract:
Reading instruction in EFL classes is still challenging for teachers, and many students are still behind their expected level. Due to the Covid-19 pandemic, there was a shift in teaching English from face-to face to online classes. This paper will discover how the digital shift during and post pandemic has influenced English literacy instruction and what methods seem to be effective or challenging. Specifically, this paper will examine English language teachers' perspectives on the workable approaches and challenges that encountered them when teaching reading using E-Learning platform in Saudi Arabian Secondary and intermediate schools. The study explores public secondary school EFL teachers’ instructional practices and the challenges encountered when teaching reading online. Quantitative data will be collected through a 28 -item Likert type survey that will be administered to Saudi English teachers who work in public secondary and intermediate schools. The quantitative data will be analyzed using SPSS by conducting frequency distributions, descriptive statistics, reliability tests, and one-way ANOVA tests. The potential outcomes of this study will contribute to better understanding of digital literacy and technology integration in language teaching. Findings of this study can provide directions for professionals and policy makers to improve the quality of English teaching and learning. Limitations and results will be discussed, and suggestions for future directions will be offered.Keywords: EFL reading, E-learning- EFL literacy, EFL workable approaches, EFL reading instruction
Procedia PDF Downloads 1014173 Innovative Textile Design Using in-situ Ag NPs incorporation into Natural Fabric Matrix
Authors: M. Rehan, H. Mashaly, H. Emam, A. Abou El-Kheir, S. Mowafi
Abstract:
In this work, we will study a simple highly efficient technique to impart multi functional properties to different fabric substrates by in situ Ag NPs incorporation into fabric matrix. Ag NPs as a coloration and antimicrobial agent were prepared in situ incorporation into fabric matrix (Cotton and Wool) by using trisodium citrate as reducing and stabilizing agent. The Ag NPs treated fabric (Cotton and Wool) showed different color because of localized surface Plasmon resonance (LSPR) property of Ag NPs. The formation of Ag NPs was confirmed by UV/Vis spectra for the supernatant solutions and The Ag NPs treated fabric (Cotton and Wool) were characterized by scanning electron microscopy (SEM) and X-ray photo electron spectroscopy (XPS). The dependence of color properties characterized by colorimetric, fastness and antibacterial properties evaluated by Escherichia coli using counting method and the reaction parameters were studied. The results indicate that, the in situ Ag NPs incorporation into fabric matrix approach can simultaneously impart colorant and antimicrobial properties into different fabric substrates.Keywords: Ag NPs, coloration, antibacterial, wool, cotton fabric
Procedia PDF Downloads 3574172 Neutronic Calculations for Central Test Loop in Heavy Water Research Reactor
Authors: Hadi Shamoradifar, Behzad Teimuri, Parviz Parvaresh, Saeed Mohammadi
Abstract:
One of the experimental facilities of the heavy water research reactor is the central test loop (C.T.L). It is located along the central axial line of the vessel, and therefore will highly affect the neutronic parameters of the reactor, so from the neutronics point of view, C.T.L is the most important facility. It is mainly designed for fuel testing, thought other applications such as radioisotope production and neutron activation, can be imagine for it. All of the simulations were performed by MCNPX2.6. As a first step towards C.T.L analysis, the effect of D2O-filled, H2O-filled, and He-filled C.T.L on the effective multiplication factor (Keff.), have been evaluated. According to results, H2O-filled C.T.L has a higher thermal neutron, while He-filled C.T.L includes more resonance neutrons. In the next step thermal and total axial neutron fluxes, were calculated and used as the comparison parameters. The core without C.T.L (C.T.L replaced by heavy water) is selected as the reference case, and the effect of all other cases is calculated according to that.Keywords: heavy water reactor, neutronic calculations, central test loop, neutron activation
Procedia PDF Downloads 3634171 The Effect of Religious Tourist Motivation and Satisfaction on Behavioral Intention
Abstract:
In recent years, the Chaoshan area, a special place located in the southeast of Guangdong province in China, actively protects religious heritage and is developing religious tourism, which is attracting many expatriate Chinese who are coming back for travel and to worship. This paper discussed three questions. Firstly, what is the current situation about the different social background of tourists’ motivation, satisfaction and behavioral intention? Secondly, is there a relationship between the motivation, satisfaction and behavioral intention and the different social backgrounds of tourists? Thirdly, what is the relationship between religious tourists’ motivation, satisfaction and behavioral intention? The research methods use a combination of qualitative analysis and quantitative analysis. Qualitative analysis uses the method of observation and interviews. Convenient sampling technique was used for quantitative analysis. The study showed that the different social backgrounds of tourists’ forms diverse cognition and experiences about religious tourism, and their motivations, satisfaction and behavioral intention as tourists vary. Tourists’ motivation and satisfaction has a positive phase relation. Tourists’ motivation with satisfaction as the intervening variable also has a positive phase effect on tourists’ behavior intention. The result shows that religious tourists’ motivations include experiencing a religious atmosphere, and having a rest and recreation. The result also shows that religious tourists want to travel with their family members and friends. While traveling, religious tourists like to talk with Buddhist monks or nuns. Compared to other tourism types, religious tourists have higher expectations about temple environment, traveling experience, peripheral service and temple management.Keywords: behavioral intension, motivation, religious tourism, satisfaction
Procedia PDF Downloads 3204170 Mechanical Simulation with Electrical and Dimensional Tests for AISHa Containment Chamber
Authors: F. Noto, G. Costa, L. Celona, F. Chines, G. Ciavola, G. Cuttone, S. Gammino, O. Leonardi, S. Marletta, G. Torrisi
Abstract:
At Istituto Nazionale di Fisica Nucleare – Laboratorio Nazionale del Sud (INFN-LNS), a broad experience in the design, construction and commissioning of ECR and microwave ion sources is available. The AISHa ion source has been designed by taking into account the typical requirements of hospital-based facilities, where the minimization of the mean time between failures (MTBF) is a key point together with the maintenance operations, which should be fast and easy. It is intended to be a multipurpose device, operating at 18 GHz, in order to achieve higher plasma densities. It should provide enough versatility for future needs of the hadron therapy, including the ability to run at larger microwave power to produce different species and highly charged ion beams. The source is potentially interesting for any hadron therapy facility using heavy ions. In this paper, we analyzed the dimensional test and electrical test about an innovative solution for the containment chamber that allows us to solve our isolation and structural problems.Keywords: FEM analysis, electron cyclotron resonance ion source, dielectrical measurement, hadron therapy
Procedia PDF Downloads 2934169 Long Time Oxidation Behavior of Machined 316 Austenitic Stainless Steel in Primary Water Reactor
Authors: Siyang Wang, Yujin Hu, Xuelin Wang, Wenqian Zhang
Abstract:
Austenitic stainless steels are widely used in nuclear industry to manufacture critical components owing to their excellent corrosion resistance at high temperatures. Almost all the components used in nuclear power plants are produced by surface finishing (surface cold work) such as milling, grinding and so on. The change of surface states induced by machining has great influence on the corrosion behavior. In the present study, long time oxidation behavior of machined 316 austenitic stainless steel exposed to simulated pressure water reactor environment was investigated considering different surface states. Four surface finishes were produced by electro-polishing (P), grinding (G), and two milling (M and M1) processes respectively. Before oxidation, the surface Vickers micro-hardness, surface roughness of each type of sample was measured. Corrosion behavior of four types of sample was studied by using oxidation weight gain method for six oxidation periods. The oxidation time of each period was 120h, 216h, 336h, 504h, 672h and 1344h, respectively. SEM was used to observe the surface morphology of oxide film in several period. The results showed that oxide film on austenitic stainless steel has a duplex-layer structure. The inner oxide film is continuous and compact, while the outer layer is composed of oxide particles. The oxide particle consisted of large particles (nearly micron size) and small particles (dozens of nanometers to a few hundred nanometers). The formation of oxide particle could be significantly affected by the machined surface states. The large particle on cold worked samples (grinding and milling) appeared earlier than electro-polished one, and the milled sample has the largest particle size followed by ground one and electro-polished one. For machined samples, the large particles were almost distributed along the direction of machining marks. Severe exfoliation was observed on one milled surface (M) which had the most heavily cold worked layer, while rare local exfoliation occurred on the ground sample (G) and the other milled sample (M1). The electro-polished sample (P) entirely did not exfoliate.Keywords: austenitic stainless steel, oxidation, machining, SEM
Procedia PDF Downloads 2874168 Piezoelectric Approach on Harvesting Acoustic Energy
Authors: Khin Fai Chen, Jee-Hou Ho, Eng Hwa Yap
Abstract:
An acoustic micro-energy harvester (AMEH) is developed to convert wasted acoustical energy into useful electrical energy. AMEH is mathematically modeled using lumped element modelling (LEM) and Euler-Bernoulli beam (EBB) modelling. An experiment is designed to validate the mathematical model and assess the feasibility of AMEH. Comparison of theoretical and experimental data on critical parameter value such as Mm, Cms, dm and Ceb showed the variances are within 1% to 6%, which is reasonably acceptable. Hence, AMEH mathematical model is validated. Then, AMEH undergoes bandwidth tuning for performance optimization for further experimental work. The AMEH successfully produces 0.9 V⁄(m⁄s^2) and 1.79 μW⁄(m^2⁄s^4) at 60Hz and 400kΩ resistive load which only show variances about 7% compared to theoretical data. By integrating a capacitive load of 200µF, the discharge cycle time of AMEH is 1.8s and the usable energy bandwidth is available as low as 0.25g. At 1g and 60Hz resonance frequency, the averaged power output is about 2.2mW which fulfilled a range of wireless sensors and communication peripherals power requirements. Finally, the design for AMEH is assessed, validated and deemed as a feasible design.Keywords: piezoelectric, acoustic, energy harvester
Procedia PDF Downloads 2824167 Realization of Sustainable Urban Society by Personal Electric Transporter and Natural Energy
Authors: Yuichi Miyamoto
Abstract:
In regards to the energy sector in the modern period, two points were raised. First is a vast and growing energy demand, and second is an environmental impact associated with it. The enormous consumption of fossil fuel to the mobile unit is leading to its rapid depletion. Nuclear power is not the only problem. A modal shift that utilizes personal transporters and independent power, in order to realize a sustainable society, is very effective. The paper proposes that the world will continue to work on this. Energy of the future society, innovation in battery technology and the use of natural energy is a big key. And it is also necessary in order to save on energy consumption.Keywords: natural energy, modal shift, personal transportation, battery
Procedia PDF Downloads 4094166 Cybersecurity Challenges and Solutions in ICT Management at the Federal Polytechnic, Ado-Ekiti: A Quantitative Study
Authors: Innocent Uzougbo Onwuegbuzie, Siene Elizabeth Eke
Abstract:
This study investigates cybersecurity challenges and solutions in managing Information and Communication Technology (ICT) at the Federal Polytechnic, Ado-Ekiti, South-West Nigeria. The rapid evolution of ICT has revolutionized organizational operations and impacted various sectors, including education, healthcare, and finance. While ICT advancements facilitate seamless communication, complex data analytics, and strategic decision-making, they also introduce significant cybersecurity risks such as data breaches, ransomware, and other malicious attacks. These threats jeopardize the confidentiality, integrity, and availability of information systems, necessitating robust cybersecurity measures. The primary aim of this research is to identify prevalent cybersecurity challenges in ICT management, evaluate their impact on the institution's operations, and assess the effectiveness of current cybersecurity solutions. Adopting a quantitative research approach, data was collected through surveys and structured questionnaires from students, staff, and IT professionals at the Federal Polytechnic, Ado-Ekiti. The findings underscore the critical need for continuous investment in cybersecurity technologies, employee and student training, and regulatory compliance to mitigate evolving cyber threats. This research contributes to bridging the knowledge gap in cybersecurity management and provides valuable insights into effective strategies and technologies for safeguarding ICT systems in educational institutions. The study's objectives are to enhance the security posture of the Federal Polytechnic, Ado-Ekiti, in an increasingly digital world by identifying and addressing the cybersecurity challenges faced by its ICT management.Keywords: cybersecurity challenges, cyber threat mitigation, federal polytechnic Ado-Ekiti, ICT management
Procedia PDF Downloads 404165 From Faces to Feelings: Exploring Emotional Contagion and Empathic Accuracy through the Enfacement Illusion
Authors: Ilenia Lanni, Claudia Del Gatto, Allegra Indraccolo, Riccardo Brunetti
Abstract:
Empathy represents a multifaceted construct encompassing affective and cognitive components. Among these, empathic accuracy—defined as the ability to accurately infer another person’s emotions or mental state—plays a pivotal role in fostering empathetic understanding. Emotional contagion, the automatic process through which individuals mimic and synchronize facial expressions, vocalizations, and postures, is considered a foundational mechanism for empathy. This embodied simulation enables shared emotional experiences and facilitates the recognition of others’ emotional states, forming the basis of empathic accuracy. Facial mimicry, an integral part of emotional contagion, creates a physical and emotional resonance with others, underscoring its potential role in enhancing empathic understanding. Building on these findings, the present study explores how manipulating emotional contagion through the enfacement illusion impacts empathic accuracy, particularly in the recognition of complex emotional expressions. The enfacement illusion was implemented as a visuo-tactile multisensory manipulation, during which participants experienced synchronous and spatially congruent tactile stimulation on their own face while observing the same stimulation being applied to another person’s face. This manipulation enhances facial mimicry, which is hypothesized to play a key role in improving empathic accuracy. Following the enfacement illusion, participants completed a modified version of the Diagnostic Analysis of Nonverbal Accuracy–Form 2 (DANVA2-AF). The task included 48 images of adult faces expressing happiness, sadness, or morphed emotions blending neutral with happiness or sadness to increase recognition difficulty. These images featured both familiar and unfamiliar faces, with familiar faces belonging to the actors involved in the prior visuo-tactile stimulation. Participants were required to identify the target’s emotional state as either "happy" or "sad," with response accuracy and reaction times recorded. Results from this study indicate that emotional contagion, as manipulated through the enfacement illusion, significantly enhances empathic accuracy, particularly for the recognition of happiness. Participants demonstrated greater accuracy and faster response times in identifying happiness when viewing familiar faces compared to unfamiliar ones. These findings suggest that the enfacement illusion strengthens emotional resonance and facilitates the processing of positive emotions, which are inherently more likely to be shared and mimicked. Conversely, for the recognition of sadness, an opposite but non-significant trend was observed. Specifically, participants were slightly faster at recognizing sadness in unfamiliar faces compared to familiar ones. This pattern suggests potential differences in how positive and negative emotions are processed within the context of facial mimicry and emotional contagion, warranting further investigation. These results provide insights into the role of facial mimicry in emotional contagion and its selective impact on empathic accuracy. This study highlights how the enfacement illusion can precisely modulate the recognition of specific emotions, offering a deeper understanding of the mechanisms underlying empathy.Keywords: empathy, emotional contagion, enfacement illusion, emotion recognition
Procedia PDF Downloads 34164 Synthesis, Structural and Magnetic Properties of CdFe2O4 Ferrite
Authors: Justice Zakhele Msomi
Abstract:
Nanoparticles of CdFe2O4 with particle size of about 10 nm have been synthesized by high energy ball milling and co-precipitation processes. The synthesis route appears to have some effects on the properties. The compounds have been characterized by X-ray diffraction, Fourier Transform Infrared (FTIR), transmission electron microscopy (TEM), Mössbauer and magnetization measurements. The XRD pattern of CdFe2O4 provides information about single-phase formation of spinel structure with cubic symmetry. The FTIR measurements between 400 and 4000 cm-1 indicate intrinsic cation vibration of the spinel structure. The Mössbauer spectra were recorded at 4 K and 300 K. The hyperfine fields appear to be highly sensitive on particle size. The evolution of the properties as a function of particle size is also presented.Keywords: ferrite, nanoparticles, magnetization, Mössbauer
Procedia PDF Downloads 4034163 Miniaturizing the Volumetric Titration of Free Nitric Acid in U(vi) Solutions: On the Lookout for a More Sustainable Process Radioanalytical Chemistry through Titration-On-A-Chip
Authors: Jose Neri, Fabrice Canto, Alastair Magnaldo, Laurent Guillerme, Vincent Dugas
Abstract:
A miniaturized and automated approach for the volumetric titration of free nitric acid in U(VI) solutions is presented. Free acidity measurement refers to the acidity quantification in solutions containing hydrolysable heavy metal ions such as U(VI), U(IV) or Pu(IV) without taking into account the acidity contribution from the hydrolysis of such metal ions. It is, in fact, an operation having an essential role for the control of the nuclear fuel recycling process. The main objective behind the technical optimization of the actual ‘beaker’ method was to reduce the amount of radioactive substance to be handled by the laboratory personnel, to ease the instrumentation adjustability within a glove-box environment and to allow a high-throughput analysis for conducting more cost-effective operations. The measurement technique is based on the concept of the Taylor-Aris dispersion in order to create inside of a 200 μm x 5cm circular cylindrical micro-channel a linear concentration gradient in less than a second. The proposed analytical methodology relies on the actinide complexation using pH 5.6 sodium oxalate solution and subsequent alkalimetric titration of nitric acid with sodium hydroxide. The titration process is followed with a CCD camera for fluorescence detection; the neutralization boundary can be visualized in a detection range of 500nm- 600nm thanks to the addition of a pH sensitive fluorophore. The operating principle of the developed device allows the active generation of linear concentration gradients using a single cylindrical micro channel. This feature simplifies the fabrication and ease of use of the micro device, as it does not need a complex micro channel network or passive mixers to generate the chemical gradient. Moreover, since the linear gradient is determined by the liquid reagents input pressure, its generation can be fully achieved in faster intervals than one second, being a more timely-efficient gradient generation process compared to other source-sink passive diffusion devices. The resulting linear gradient generator device was therefore adapted to perform for the first time, a volumetric titration on a chip where the amount of reagents used is fixed to the total volume of the micro channel, avoiding an important waste generation like in other flow-based titration techniques. The associated analytical method is automated and its linearity has been proven for the free acidity determination of U(VI) samples containing up to 0.5M of actinide ion and nitric acid in a concentration range of 0.5M to 3M. In addition to automation, the developed analytical methodology and technique greatly improves the standard off-line oxalate complexation and alkalimetric titration method by reducing a thousand fold the required sample volume, forty times the nuclear waste per analysis as well as the analysis time by eight-fold. The developed device represents, therefore, a great step towards an easy-to-handle nuclear-related application, which in the short term could be used to improve laboratory safety as much as to reduce the environmental impact of the radioanalytical chain.Keywords: free acidity, lab-on-a-chip, linear concentration gradient, Taylor-Aris dispersion, volumetric titration
Procedia PDF Downloads 3874162 Targeting Peptide Based Therapeutics: Integrated Computational and Experimental Studies of Autophagic Regulation in Host-Parasite Interaction
Authors: Vrushali Guhe, Shailza Singh
Abstract:
Cutaneous leishmaniasis is neglected tropical disease present worldwide caused by the protozoan parasite Leishmania major, the therapeutic armamentarium for leishmaniasis are showing several limitations as drugs are showing toxic effects with increasing resistance by a parasite. Thus identification of novel therapeutic targets is of paramount importance. Previous studies have shown that autophagy, a cellular process, can either facilitate infection or aid in the elimination of the parasite, depending on the specific parasite species and host background in leishmaniasis. In the present study, our objective was to target the essential autophagy protein ATG8, which plays a crucial role in the survival, infection dynamics, and differentiation of the Leishmania parasite. ATG8 in Leishmania major and its homologue, LC3, in Homo sapiens, act as autophagic markers. Present study manifested the crucial role of ATG8 protein as a potential target for combating Leishmania major infection. Through bioinformatics analysis, we identified non-conserved motifs within the ATG8 protein of Leishmania major, which are not present in LC3 of Homo sapiens. Against these two non-conserved motifs, we generated a peptide library of 60 peptides on the basis of physicochemical properties. These peptides underwent a filtering process based on various parameters, including feasibility of synthesis and purification, compatibility with Selective Reaction Monitoring (SRM)/Multiple reaction monitoring (MRM), hydrophobicity, hydropathy index, average molecular weight (Mw average), monoisotopic molecular weight (Mw monoisotopic), theoretical isoelectric point (pI), and half-life. Further filtering criterion shortlisted three peptides by using molecular docking and molecular dynamics simulations. The direct interaction between ATG8 and the shortlisted peptides was confirmed through Surface Plasmon Resonance (SPR) experiments. Notably, these peptides exhibited the remarkable ability to penetrate the parasite membrane and exert profound effects on Leishmania major. The treatment with these peptides significantly impacted parasite survival, leading to alterations in the cell cycle and morphology. Furthermore, the peptides were found to modulate autophagosome formation, particularly under starved conditions, suggesting their involvement in disrupting the regulation of autophagy within Leishmania major. In vitro, studies demonstrated that the selected peptides effectively reduced the parasite load within infected host cells. Encouragingly, these findings were corroborated by in vivo experiments, which showed a reduction in parasite burden upon peptide administration. Additionally, the peptides were observed to affect the levels of LC3II within host cells. In conclusion, our findings highlight the efficacy of these novel peptides in targeting Leishmania major’s ATG8 and disrupting parasite survival. These results provide valuable insights into the development of innovative therapeutic strategies against leishmaniasis via targeting autophagy protein ATG8 of Leishmania major.Keywords: ATG8, leishmaniasis, surface plasmon resonance, MD simulation, molecular docking, peptide designing, therapeutics
Procedia PDF Downloads 834161 The Influence of Environmental Factors on Honey Bee Activities: A Quantitative Analysis
Authors: Hung-Jen Lin, Chien-Hao Wang, Chien-Peng Huang, Yu-Sheng Tseng, En-Cheng Yang, Joe-Air Jiang
Abstract:
Bees’ incoming and outgoing behavior is a decisive index which can indicate the health condition of a colony. Traditional methods for monitoring the behavior of honey bees (Apis mellifera) take too much time and are highly labor-intensive, and the lack of automation and synchronization disables researchers and beekeepers from obtaining real-time information of beehives. To solve these problems, this study proposes to use an Internet of Things (IoT)-based system for counting honey bees’ incoming and outgoing activities using an infrared interruption technique, while environmental factors are recorded simultaneously. The accuracy of the established system is verified by comparing the counting results with the outcomes of manual counting. Moreover, this highly -accurate device is appropriate for providing quantitative information regarding honey bees’ incoming and outgoing behavior. Different statistical analysis methods, including one-way ANOVA and two-way ANOVA, are used to investigate the influence of environmental factors, such as temperature, humidity, illumination and ambient pressure, on bees’ incoming and outgoing behavior. With the real-time data, a standard model is established using the outcomes from analyzing the relationship between environmental factors and bees’ incoming and outgoing behavior. In the future, smart control systems, such as a temperature control system, can also be combined with the proposed system to create an appropriate colony environment. It is expected that the proposed system will make a considerable contribution to the apiculture and researchers.Keywords: ANOVA, environmental factors, honey bee, incoming and outgoing behavior
Procedia PDF Downloads 3684160 Advances in Sesame Molecular Breeding: A Comprehensive Review
Authors: Micheale Yifter Weldemichael
Abstract:
Sesame (Sesamum indicum L.) is among the most important oilseed crops for its high edible oil quality and quantity. Sesame is grown for food, medicinal, pharmaceutical, and industrial uses. Sesame is also cultivated as a main cash crop in Asia and Africa by smallholder farmers. Despite the global exponential increase in sesame cultivation area, its production and productivity remain low, mainly due to biotic and abiotic constraints. Notwithstanding the efforts to solve these problems, a low level of genetic variation and inadequate genomic resources hinder the progress of sesame improvement. The objective of this paper is, therefore, to review recent advances in the area of molecular breeding and transformation to overcome major production constraints and could result in enhanced and sustained sesame production. This paper reviews various researches conducted to date on molecular breeding and genetic transformation in sesame focusing on molecular markers used in assessing the available online database resources, genes responsible for key agronomic traits as well as transgenic technology and genome editing. The review concentrates on quantitative and semi-quantitative studies on molecular breeding for key agronomic traits such as improvement of yield components, oil and oil-related traits, disease and insect/pest resistance, and drought, waterlogging and salt tolerance, as well as sesame genetic transformation and genome editing techniques. Pitfalls and limitations of existing studies and methodologies used so far are identified and some priorities for future research directions in sesame genetic improvement are identified in this review.Keywords: abiotic stress, biotic stress, improvement, molecular breeding, oil, sesame, shattering
Procedia PDF Downloads 364159 Improving Diagnostic Accuracy of Ankle Syndesmosis Injuries: A Comparison of Traditional Radiographic Measurements and Computed Tomography-Based Measurements
Authors: Yasar Samet Gokceoglu, Ayse Nur Incesu, Furkan Okatar, Berk Nimetoglu, Serkan Bayram, Turgut Akgul
Abstract:
Ankle syndesmosis injuries pose a significant challenge in orthopedic practice due to their potential for prolonged recovery and chronic ankle dysfunction. Accurate diagnosis and management of these injuries are essential for achieving optimal patient outcomes. The use of radiological methods, such as X-ray, computed tomography (CT), and magnetic resonance imaging (MRI), plays a vital role in the accurate diagnosis of syndesmosis injuries in the context of ankle fractures. Treatment options for ankle syndesmosis injuries vary, with surgical interventions such as screw fixation and suture-button implantation being commonly employed. The choice of treatment is influenced by the severity of the injury and the presence of associated fractures. Additionally, the mechanism of injury, such as pure syndesmosis injury or specific fracture types, can impact the stability and management of syndesmosis injuries. Ankle fractures with syndesmosis injury present a complex clinical scenario, requiring accurate diagnosis, appropriate reduction, and tailored management strategies. The interplay between the mechanism of injury, associated fractures, and treatment modalities significantly influences the outcomes of these challenging injuries. The long-term outcomes and patient satisfaction following ankle fractures with syndesmosis injury are crucial considerations in the field of orthopedics. Patient-reported outcome measures, such as the Foot and Ankle Outcome Score (FAOS), provide essential information about functional recovery and quality of life after these injuries. When diagnosing syndesmosis injuries, standard measurements, such as the medial clear space, tibiofibular overlap, tibiofibular clear space, anterior tibiofibular ratio (ATFR), and the anterior-posterior tibiofibular ratio (APTF), are assessed through radiographs and computed tomography (CT) scans. These parameters are critical in evaluating the presence and severity of syndesmosis injuries, enabling clinicians to choose the most appropriate treatment approach. Despite advancements in diagnostic imaging, challenges remain in accurately diagnosing and treating ankle syndesmosis injuries. Traditional diagnostic parameters, while beneficial, may not capture the full extent of the injury or provide sufficient information to guide therapeutic decisions. This gap highlights the need for exploring additional diagnostic parameters that could enhance the accuracy of syndesmosis injury diagnoses and inform treatment strategies more effectively. The primary goal of this research is to evaluate the usefulness of traditional radiographic measurements in comparison to new CT-based measurements for diagnosing ankle syndesmosis injuries. Specifically, this study aims to assess the accuracy of conventional parameters, including medial clear space, tibiofibular overlap, tibiofibular clear space, ATFR, and APTF, in contrast with the recently proposed CT-based measurements such as the delta and gamma angles. Moreover, the study intends to explore the relationship between these diagnostic parameters and functional outcomes, as measured by the Foot and Ankle Outcome Score (FAOS). Establishing a correlation between specific diagnostic measurements and FAOS scores will enable us to identify the most reliable predictors of functional recovery following syndesmosis injuries. This comparative analysis will provide valuable insights into the accuracy and dependability of CT-based measurements in diagnosing ankle syndesmosis injuries and their potential impact on predicting patient outcomes. The results of this study could greatly influence clinical practices by refining diagnostic criteria and optimizing treatment planning for patients with ankle syndesmosis injuries.Keywords: ankle syndesmosis injury, diagnostic accuracy, computed tomography, radiographic measurements, Tibiofibular syndesmosis distance
Procedia PDF Downloads 744158 Supergranulation and Its Turbulent Convection
Authors: U. Paniveni
Abstract:
A few parameters of supergranular cells are studied using intensity patterns from the Kodaikanal Solar Observatory and Dopplergrams from SOHO. The turbulent aspect of the solar supergranulation is established by examining the interrelationships amongst the parameters characterizing a supergranular cell, namely size, lifetime, area, perimeter, fractal dimension, and horizontal flow velocity. The complexity of supergranular cells depicted by their fractal dimension is indicative of their non-laminar characteristics. The findings corroborate Kolmogorov’s theory of turbulence. Some parameters of supergranular cells also show a latitudinal dependence. Supergranulation is a synonym of convective phenomenon and hence can shed light on the physical conditions in the convection zone of the Sun. It plays a major role in the transport and dispersal of magnetic fields that may have a relation to the phases of the solar cycle.Keywords: sun, granulation, convection, turbulence
Procedia PDF Downloads 424157 Kantian Epistemology in Examination of the Axiomatic Principles of Economics: The Synthetic a Priori in the Economic Structure of Society
Authors: Mirza Adil Ahmad Mughal
Abstract:
Transcendental analytics, in the critique of pure reason, combines space and time as conditions of the possibility of the phenomenon from the transcendental aesthetic with the pure magnitude-intuition notion. The property of continuity as a qualitative result of the additive magnitude brings the possibility of connecting with experience, even though only as a potential because of the a priori necessity from assumption, as syntheticity of the a priori task of a scientific method of philosophy given by Kant, which precludes the application of categories to something not empirically reducible to the content of such a category's corresponding and possible object. This continuity as the qualitative result of a priori constructed notion of magnitude lies as a fundamental assumption and property of, what in Microeconomic theory is called as, 'choice rules' which combine the potentially-empirical and practical budget-price pairs with preference relations. This latter result is the purest qualitative side of the choice rules', otherwise autonomously, quantitative nature. The theoretical, barring the empirical, nature of this qualitative result is a synthetic a priori truth, which, if at all, it should be, if the axiomatic structure of the economic theory is held to be correct. It has a potentially verifiable content as its possible object in the form of quantitative price-budget pairs. Yet, the object that serves the respective Kantian category is qualitative itself, which is utility. This article explores the validity of Kantian qualifications for this application of 'categories' to the economic structure of society.Keywords: categories of understanding, continuity, convexity, psyche, revealed preferences, synthetic a priori
Procedia PDF Downloads 994156 Bank Internal Controls and Credit Risk in Europe: A Quantitative Measurement Approach
Authors: Ellis Kofi Akwaa-Sekyi, Jordi Moreno Gené
Abstract:
Managerial actions which negatively profile banks and impair corporate reputation are addressed through effective internal control systems. Disregard for acceptable standards and procedures for granting credit have affected bank loan portfolios and could be cited for the crises in some European countries. The study intends to determine the effectiveness of internal control systems, investigate whether perceived agency problems exist on the part of board members and to establish the relationship between internal controls and credit risk among listed banks in the European Union. Drawing theoretical support from the behavioural compliance and agency theories, about seventeen internal control variables (drawn from the revised COSO framework), bank-specific, country, stock market and macro-economic variables will be involved in the study. A purely quantitative approach will be employed to model internal control variables covering the control environment, risk management, control activities, information and communication and monitoring. Panel data from 2005-2014 on listed banks from 28 European Union countries will be used for the study. Hypotheses will be tested and the Generalized Least Squares (GLS) regression will be run to establish the relationship between dependent and independent variables. The Hausman test will be used to select whether random or fixed effect model will be used. It is expected that listed banks will have sound internal control systems but their effectiveness cannot be confirmed. A perceived agency problem on the part of the board of directors is expected to be confirmed. The study expects significant effect of internal controls on credit risk. The study will uncover another perspective of internal controls as not only an operational risk issue but credit risk too. Banks will be cautious that observing effective internal control systems is an ethical and socially responsible act since the collapse (crisis) of financial institutions as a result of excessive default is a major contagion. This study deviates from the usual primary data approach to measuring internal control variables and rather models internal control variables in a quantitative approach for the panel data. Thus a grey area in approaching the revised COSO framework for internal controls is opened for further research. Most bank failures and crises could be averted if effective internal control systems are religiously adhered to.Keywords: agency theory, credit risk, internal controls, revised COSO framework
Procedia PDF Downloads 3174155 Kinetic Analysis for Assessing Gait Disorders in Muscular Dystrophy Disease
Authors: Mehdi Razeghi
Abstract:
Background: The purpose of this case series was to quantify gait to study muscular dystrophy disease. In this research, the quantitative differences between normal and waddling gaits were assessed by force plate analysis. Methods: Nineteen myopathy patients and twenty normal subjects serving as the control group participated in this research. In this study, quantitative analyses of gait have been used to investigate the differences between the mobility of normal subjects and myopathy patients. This study was carried out at the Iranian Muscular Dystrophy Association in Boali Hospital, Tehran, Iran, from October 2015 to July 2020. Patient data were collected from Iranian Muscular Dystrophy Association members. individuals signed an informed consent form approved by the ethics committee of the Azad University. All of the gait tests were performed using a Kistler force platform. Participants walked at a self-selected speed, barefoot, independently, and without assistive devices. Results: Our findings indicate that there were no significant differences between the patients and the control group in the anterior-posterior components of the ground reaction forces; however, there were considerable differences in the force components between the groups in the medial-lateral and vertical directions of the ground reaction force. In addition, there were significant differences in the time parameters between the groups in the vertical and medial-lateral directions.Keywords: biomechanics, force plate analysis, gait disorder, ground reaction force, kinetic analysis, myopathy disease, rehabilitation engineering
Procedia PDF Downloads 824154 Synchrotron Radiation and Inverse Compton Scattering in Astrophysical Plasma
Authors: S. S. Sathiesh
Abstract:
The aim of this project is to study the radiation mechanism synchrotron and Inverse Compton scattering. Theoretically, we discussed spectral energy distribution for both. Programming is done for plotting the graph of Power-law spectrum for synchrotron Radiation using fortran90. The importance of power law spectrum was discussed and studied to infer its physical parameters from the model fitting. We also discussed how to infer the physical parameters from the theoretically drawn graph, we have seen how one can infer B (magnetic field of the source), γ min, γ max, spectral indices (p1, p2) while fitting the curve to the observed data.Keywords: blazars/quasars, beaming, synchrotron radiation, Synchrotron Self Compton, inverse Compton scattering, mrk421
Procedia PDF Downloads 4134153 A 7 Dimensional-Quantitative Structure-Activity Relationship Approach Combining Quantum Mechanics Based Grid and Solvation Models to Predict Hotspots and Kinetic Properties of Mutated Enzymes: An Enzyme Engineering Perspective
Authors: R. Pravin Kumar, L. Roopa
Abstract:
Enzymes are molecular machines used in various industries such as pharmaceuticals, cosmetics, food and animal feed, paper and leather processing, biofuel, and etc. Nevertheless, this has been possible only by the breath-taking efforts of the chemists and biologists to evolve/engineer these mysterious biomolecules to work the needful. Main agenda of this enzyme engineering project is to derive screening and selection tools to obtain focused libraries of enzyme variants with desired qualities. The methodologies for this research include the well-established directed evolution, rational redesign and relatively less established yet much faster and accurate insilico methods. This concept was initiated as a Receptor Rependent-4Dimensional Quantitative Structure Activity Relationship (RD-4D-QSAR) to predict kinetic properties of enzymes and extended here to study transaminase by a 7D QSAR approach. Induced-fit scenarios were explored using Quantum Mechanics/Molecular Mechanics (QM/MM) simulations which were then placed in a grid that stores interactions energies derived from QM parameters (QMgrid). In this study, the mutated enzymes were immersed completely inside the QMgrid and this was combined with solvation models to predict descriptors. After statistical screening of descriptors, QSAR models showed > 90% specificity and > 85% sensitivity towards the experimental activity. Mapping descriptors on the enzyme structure revealed hotspots important to enhance the enantioselectivity of the enzyme.Keywords: QMgrid, QM/MM simulations, RD-4D-QSAR, transaminase
Procedia PDF Downloads 137