Search results for: molecular mobility

Authors: Son Nguyen, Thanh Van, Ly Le

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Ca2+ - dependent calmodulin kinase IIa (CaMKIIa) has recently been found to associate with protein tau missorting and polymerization in Alzheimer’s Disease (AD). However, there has yet inhibitors targeting CaMKIIa to investigate the correlation between CaMKIIa activity and protein tau polymer formation. Combining virtual screening and our statistics in binding contribution scoring function (BCSF), we rationally identified potential compounds that bind to specific CaMKIIa active site and specificity-affinity distribution of the ligand within the active site. Using molecular dynamics simulation, we identified structural stability of CaMKIIa and potent inhibitors, and site-directed bonding, separating non-specific and specific molecular interaction features. Despite of variation in confirmation of simulation time, interactions of the potent inhibitors were found to be strongly associated with the unique chemical features extracted from molecular binding poses. In addition, competitive inhibitors within CaMKIIa showed an important molecular recognition pattern toward specific ligand features. Our approach combining virtual screening with BCSF may provide an universally applicable method for precise identification in the discovery of compounds.

Keywords: Alzheimer’s disease, Ca 2+ -dependent calmodulin kinase IIa, protein tau, molecular docking

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Authors: Roberta Mugellesi Dow

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As the climate crisis becomes unignorable, it is imperative that new services are developed addressing not only the needs of customers but also taking into account its impact on the environment. The Telecommunication and Integrated Application (TIA) Directorate of ESA is supporting the green transition with particular attention to the sustainable mobility.“Accelerating the shift to sustainable and smart mobility” is at the core of the European Green Deal strategy, which seeks a 90% reduction in related emissions by 2050 . Transforming the way that people and goods move is essential to increasing mobility while decreasing environmental impact, and transport must be considered holistically to produce a shared vision of green intermodal mobility. The use of space technologies, integrated with terrestrial technologies, is an enabler of smarter traffic management and increased transport efficiency for automated and connected multimodal mobility. Satellite connectivity, including future 5G networks, and digital technologies such as Digital Twin, AI, Machine Learning, and cloud-based applications are key enablers of sustainable mobility.SatCom is essential to ensure that connectivity is ubiquitously available, even in remote and rural areas, or in case of a failure, by the convergence of terrestrial and SatCom connectivity networks, This is especially crucial when there are risks of network failures or cyber-attacks targeting terrestrial communication. SatCom ensures communication network robustness and resilience. The combination of terrestrial and satellite communication networks is making possible intelligent and ubiquitous V2X systems and PNT services with significantly enhanced reliability and security, hyper-fast wireless access, as well as much seamless communication coverage. SatNav is essential in providing accurate tracking and tracing capabilities for automated vehicles and in guiding them to target locations. SatNav can also enable location-based services like car sharing applications, parking assistance, and fare payment. In addition to GNSS receivers, wireless connections, radar, lidar, and other installed sensors can enable automated vehicles to monitor surroundings, to ‘talk to each other’ and with infrastructure in real-time, and to respond to changes instantaneously. SatEO can be used to provide the maps required by the traffic management, as well as evaluate the conditions on the ground, assess changes and provide key data for monitoring and forecasting air pollution and other important parameters. Earth Observation derived data are used to provide meteorological information such as wind speed and direction, humidity, and others that must be considered into models contributing to traffic management services. The paper will provide examples of services and applications that have been developed aiming to identify innovative solutions and new business models that are allowed by new digital technologies engaging space and non space ecosystem together to deliver value and providing innovative, greener solutions in the mobility sector. Examples include Connected Autonomous Vehicles, electric vehicles, green logistics, and others. For the technologies relevant are the hybrid satcom and 5G providing ubiquitous coverage, IoT integration with non space technologies, as well as navigation, PNT technology, and other space data.

Keywords: sustainability, connectivity, mobility, satellites

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Authors: Jiayi Pan, Le Qin, Shichan Zhang

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Following the worldwide growing interest in the sharing economy, especially in China, innovations within the field are rapidly emerging. It is, therefore, appropriate to address the under-investigated sustainability issues related to the development of shared mobility. In 2019, Shanghai Jiao Tong University (SJTU) introduced one of the first on-campus Time-sharing Electric Cars (TEC) that counts now about 4000 users. The increasing popularity of this original initiative highlights the necessity to assess its sustainability and find ways to extend the performance and availability of this new transport option. This study used an online questionnaire survey on TEC usage and experience to collect answers among students and university staff. The study also conducted interviews with TEC’s team in order to better understand its motivations and operating model. Data analysis underscores that TEC’s usage frequency is positively associated with a lower carbon footprint, showing that this scheme contributes to improving the environmental sustainability of transportation on campus. This study also demonstrates that TEC provides a convenient solution to those not owning a car in situations where soft mobility cannot satisfy their needs, this contributing to a globally positive assessment of TEC in the social domains of sustainability. As SJTU’s TEC project belongs to the non-profit sector and aims at serving current research, its economical sustainability is not among the main preoccupations, and TEC, along with similar projects, could greatly benefit from this study’s findings to better evaluate the overall benefits and develop operation on a larger scale. This study suggests various ways to further improve the TEC users’ experience and enhance its promotion. This research believably provides meaningful insights on the position of shared transportation within transport mode choice and how to assess the overall sustainability of such innovations.

Keywords: shared mobility, sharing economy, sustainability assessment, sustainable transportation, urban electric transportation

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Authors: Fathi Soliman

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With the ultimate goal of developing the separation of n-paraffin as phase change material (PCM) by means of molecular dynamic simulations, we attempt to predict the solubility of aromatic n-paraffin in two organic solvents: Butyl Acetate (BA) and Methyl Iso Butyl Ketone (MIBK). A simple model of aromatic paraffin: 2-hexadecylantharacene with amorphous molecular structure and periodic boundary conditions was constructed. The results showed that MIBK is the best solvent to separate ultra-pure phase change materials and this data was compatible with experimental data done to separate ultra-pure n-paraffin from waste petroleum aromatic paraffin wax, the separated n-paraffin was characterized by XRD, TGA, GC and DSC, moreover; data revealed that the n-paraffin separated by using MIBK is better as PCM than that separated using BA.

Keywords: molecular dynamics simulation, n-paraffin, organic solvents, phase change materials, solvent extraction

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Authors: Muchun Yu, Xue Gao, Qian Chen

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As a novel passive vibration isolation technology, molecular spring isolator (MSI) is investigated in this paper. An MSI consists of water and hydrophobic zeolites as working medium. Under periodic excitation, water molecules intrude into hydrophobic pores of zeolites when the pressure rises and water molecules extrude from hydrophobic pores when pressure drops. At the same time, energy is stored, released and dissipated. An MSI of piston-cylinder structure was designed in this work. Experiments were conducted to investigate the stiffness properties of MSI. The results show that MSI exhibits high-static-low dynamic (HSLD) stiffness. Furthermore, factors such as the quantity of zeolites, temperature, and ions in water are proved to have an influence on the stiffness properties of MSI.

Keywords: hydrophobic zeolites, molecular spring, stiffness, vibration isolation

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Authors: Milica Karadžić, Lidija Jevrić, Sanja Podunavac-Kuzmanović, Strahinja Kovačević, Anamarija Mandić, Aleksandar Oklješa, Andrea Nikolić, Marija Sakač, Katarina Penov Gaši

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Using chemometric approach, the relationships between the chromatographic lipophilicity and in silico molecular descriptors for twenty-nine selected steroid derivatives were studied. The chromatographic lipophilicity was predicted using artificial neural networks (ANNs) method. The most important in silico molecular descriptors were selected applying stepwise selection (SS) paired with partial least squares (PLS) method. Molecular descriptors with satisfactory variable importance in projection (VIP) values were selected for ANN modeling. The usefulness of generated models was confirmed by detailed statistical validation. High agreement between experimental and predicted values indicated that obtained models have good quality and high predictive ability. Global sensitivity analysis (GSA) confirmed the importance of each molecular descriptor used as an input variable. High-quality networks indicate a strong non-linear relationship between chromatographic lipophilicity and used in silico molecular descriptors. Applying selected molecular descriptors and generated ANNs the good prediction of chromatographic lipophilicity of the studied steroid derivatives can be obtained. This article is based upon work from COST Actions (CM1306 and CA15222), supported by COST (European Cooperation and Science and Technology).

Keywords: artificial neural networks, chemometrics, global sensitivity analysis, liquid chromatography, steroids

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Authors: Mahmoud A. Abdulhamid

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Poly(ether-ether-ketone) (PEEK) has received increased attention due to its outstanding performance in different membrane applications including gas and liquid separation. However, it suffers from a semi-crystalline morphology, bad solubility and low porosity. To fabricate membranes from PEEK, the usage of harsh acid such as sulfuric acid is essential, regardless its hazardous properties. In this work, we report the molecular design of poly(ether-ether-ketones) (iPEEKs) with intrinsic porosity character, by incorporating kinked units into PEEK backbone such as spirobisindane, Tröger's base, and triptycene. The porous polymers were used to fabricate stable membranes for organic solvent nanofiltration application. To better understand the mechanism, we conducted molecular dynamics simulations to evaluate the possible interactions between the polymers and the solvents. Notable enhancement in separation performance was observed confirming the importance of molecular engineering of high-performance polymers. The iPEEKs demonstrated good solubility in polar aprotic solvents, a high surface area of 205–250 m² g⁻¹, and excellent thermal stability. Mechanically flexible nanofiltration membranes were prepared from N-methyl-2-pyrrolidone dope solution at iPEEK concentrations of 19–35 wt%. The molecular weight cutoff of the membranes was fine-tuned in the range of 450–845 g mol⁻¹ displaying 2–6 fold higher permeance (3.57–11.09 L m⁻² h⁻¹ bar⁻¹) than previous reports. The long-term stabilities were demonstrated by a 7 day continuous cross-flow filtration.

Keywords: molecular engineering, polymer synthesis, membrane fabrication, liquid separation

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Authors: M. R. Ghasemi, R. Ghiasi, H. Varaee

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Model updating method has received increasing attention in damage detection structures based on measured modal parameters. Therefore, a probability-based damage detection (PBDD) procedure based on a model updating procedure is presented in this paper, in which a one-stage model-based damage identification technique based on the dynamic features of a structure is investigated. The presented framework uses a finite element updating method with a Monte Carlo simulation that considers the uncertainty caused by measurement noise. Enhanced ideal gas molecular movement (EIGMM) is used as the main algorithm for model updating. Ideal gas molecular movement (IGMM) is a multiagent algorithm based on the ideal gas molecular movement. Ideal gas molecules disperse rapidly in different directions and cover all the space inside. This is embedded in the high speed of molecules, collisions between them and with the surrounding barriers. In IGMM algorithm to accomplish the optimal solutions, the initial population of gas molecules is randomly generated and the governing equations related to the velocity of gas molecules and collisions between those are utilized. In this paper, an enhanced version of IGMM, which removes unchanged variables after specified iterations, is developed. The proposed method is implemented on two numerical examples in the field of structural damage detection. The results show that the proposed method can perform well and competitive in PBDD of structures.

Keywords: enhanced ideal gas molecular movement (EIGMM), ideal gas molecular movement (IGMM), model updating method, probability-based damage detection (PBDD), uncertainty quantification

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Authors: Christy Rosaline, Rathankar Roa, Waheeta Hopper

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Persistence of tuberculosis, emergence of multidrug-resistance and extensively drug-resistant forms of the disease, has increased the interest in developing new antitubercular drugs. Developing inhibitors for 3-deoxy-D-arabino-heptulosonate 7-phosphate synthase from Mycobacterium tuberculosis (MtbDAH7Ps), an enzyme involved in shikimate pathway, gives a selective target for antitubercular agents. MtbDAH7Ps was screened against ZINC database, and shortlisted compounds were subjected to induce fit docking. Prime/Molecular Mechanics Generalized Born Surface Area calculation was used to validate the binding energy of ligand-protein complex. Molecular Dynamics analysis for of the lead compounds–MtbDAH7Ps complexes showed that the backbone of MtbDAH7Ps in their complexes were stable. These results suggest that the shortlisted lead compounds ZINC04097114, ZINC15163225, ZINC16857013, ZINC06275603, and ZINC05331260 could be developed into novel drug leads to inhibit DAH7Ps in Mycobacterium tuberculosis.

Keywords: MtbDAH7Ps, Mycobacterium tuberculosis, HTVS, molecular dynamics

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Authors: Sonja Gögele, Petra Kletzenbauer

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International strategies are ranked as one of the core activities in the development plans of Austrian universities. This has led to numerous promising activities in terms of internationalization (i.e. development of international degree programmes, increased staff and student mobility, and blended international projects). The latest innovative approach in terms of Erasmus+ are so called Blended Intensive Programmes (BIP) which combine jointly delivered teaching and learning elements of at least three participating ERASMUS universities in a virtual and short-term mobility setup. Students who participate in BIP can maintain their study plans at their home institution and include BIP as a parallel activity. This paper presents the experiences of this programme on the topic of sustainable computing hosted by the University of Applied Sciences FH JOANNEUM. By means of an online survey and face-to-face interviews with all stakeholders (20 students, 8 professors), the empirical study addresses the challenges of hosting an international blended learning programme (i.e. virtual phase and on-site intensive phase) and discusses the impact of such activities in terms of internationalization and Englishization. In this context, key roles are assigned to the development of future transnational and transdisciplinary curricula by considering innovative aspects for learning and teaching (i.e. virtual collaboration, research-based learning).

Keywords: internationalization, englishization, short-term mobility, international teaching and learning

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Authors: Micheale Yifter Weldemichael, Stefaan Werbrouck, Hailay Mehari Gebremedhn

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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: molecular breeding, oil, sesame, shattering

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Authors: Nikhil Agrawal, Adam A. Skelton

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Alzheimer’s disease (AD) is one of the most common forms of dementia, which is caused by misfolding and aggregation of amyloid beta (Aβ) peptides into amyloid-β fibrils (Aβ fibrils). To disrupt the remodeling of Aβ fibrils, a number of candidate molecules have been proposed. To study the molecular mechanisms of Aβ fibrils remodeling we performed a series of all-atom molecular dynamics simulations, a total time of 3µs, in explicit solvent. Several previously undiscovered candidate molecule-Aβ fibrils binding modes are unraveled; one of which shows the direct conformational change of the Aβ fibril by understanding the physicochemical factors responsible for binding and subsequent remodeling of Aβ fibrils by the candidate molecule, open avenues into structure-based drug design for AD can be opened.

Keywords: alzheimer’s disease, amyloid, MD simulations, misfolded protein

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Authors: Milica Ž. Karadžić, Lidija R. Jevrić, Sanja Podunavac-Kuzmanović, Strahinja Z. Kovačević, Anamarija I. Mandić, Katarina Penov-Gaši, Andrea R. Nikolić, Aleksandar M. Oklješa

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This study considered selection of the in silico molecular descriptors and the models for newly synthesized steroid derivatives description and their characterization using chemometric techniques. Multiple linear regression (MLR) models were established and gave the best molecular descriptors for quantitative structure-retention relationship (QSRR) modeling of the retention of the investigated molecules. MLR models were without multicollinearity among the selected molecular descriptors according to the variance inflation factor (VIF) values. Used molecular descriptors were ranked using generalized pair correlation method (GPCM). In this method, the significant difference between independent variables can be noticed regardless almost equal correlation between dependent variable. Generated MLR models were statistically and cross-validated and the best models were kept. Models were ranked using sum of ranking differences (SRD) method. According to this method, the most consistent QSRR model can be found and similarity or dissimilarity between the models could be noticed. In this study, SRD was performed using average values of experimentally observed data as a golden standard. Chemometric analysis was conducted in order to characterize newly synthesized steroid derivatives for further investigation regarding their potential biological activity and further synthesis. This article is based upon work from COST Action (CM1105), supported by COST (European Cooperation in Science and Technology).

Keywords: generalized pair correlation method, molecular descriptors, regression analysis, steroids, sum of ranking differences

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Authors: Ghulam Haider Haidaree, Nsenda Lukumwena

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Today the world of research enjoys abundant data, available in virtually any field, technology, science, and business, politics, etc. This is commonly referred to as big data. This offers a great deal of precision and accuracy, supportive of an in-depth look at any decision-making process. When and if well used, Big Data affords its users with the opportunity to produce substantially well supported and good results. This paper leans extensively on big data to investigate possible smart solutions to urban mobility and related issues, namely road traffic accidents, its casualties, and fatalities based on multiple factors, including age, gender, location occurrences of accidents, etc. Multiple technologies were used in combination to produce an Information Communication Technology (ICT) based solution with embedded technology. Those technologies include principally Geographic Information System (GIS), Orange Data Mining Software, Bayesian Statistics, to name a few. The study uses the Leeds accident 2016 to illustrate the thinking process and extracts thereof a model that can be tested, evaluated, and replicated. The authors optimistically believe that the proposed model will significantly and smartly help to flatten the curve of road traffic accidents in the fast-growing population densities, which increases considerably motor-based mobility.

Keywords: accident factors, geographic information system, information communication technology, mobility

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Authors: Ambrish Singh

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The corrosion inhibition performance of pyran derivatives (AP) on mild steel in 15% HCl was investigated by electrochemical impedance spectroscopy (EIS), potentiodynamic polarization, weight loss, contact angle, and scanning electron microscopy (SEM) measurements, DFT and molecular dynamic simulation. The adsorption of APs on the surface of mild steel obeyed Langmuir isotherm. The potentiodynamic polarization study confirmed that inhibitors are mixed type with cathodic predominance. Molecular dynamic simulation was applied to search for the most stable configuration and adsorption energies for the interaction of the inhibitors with Fe (110) surface. The theoretical data obtained are, in most cases, in agreement with experimental results.

Keywords: acidizing inhibitor, pyran derivatives, DFT, molecular simulation, mild steel, EIS

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Authors: Danish Idrees, Vijay Kumar, Samudrala Gourinath

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Amyotrophic lateral sclerosis (ALS) is a neurodegenerative disease caused by misfolding and aggregation of Cu, Zn superoxide dismutase (SOD1). The use of small molecules has been shown to stabilize the SOD1 dimer and preventing its dissociation and aggregation. In this study, we employed molecular docking, molecular dynamics simulation and surface plasmon resonance (SPR) to study the interactions between SOD1 and natural polyphenolic compounds. In order to explore the noncovalent interaction between SOD1 and natural polyphenolic compounds, molecular docking and molecular dynamic (MD) simulations were employed to gain insights into the binding modes and free energies of SOD1-polyphenolic compounds. MM/PBSA methods were used to calculate free energies from obtained MD trajectories. The compounds, Hesperidin, Ergosterol, and Rutin showed the excellent binding affinity in micromolar range with SOD1. Ergosterol and Hesperidin have the strongest binding affinity to SOD1 and was subjected to further characterization. Biophysical experiments using Circular Dichroism and Thioflavin T fluorescence spectroscopy results show that the binding of these two compounds can stabilize SOD1 dimer and inhibit the aggregation of SOD1. Molecular simulation results also suggest that these compounds reduce the dissociation of SOD1 dimers through direct interaction with the dimer interface. This study will be helpful to develop other drug-like molecules which may have the effect to reduce the aggregation of SOD1.

Keywords: amyotrophic lateral sclerosis, molecular dynamics simulation, surface plasmon resonance, superoxide dismutase

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Authors: M. Warburton

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Background: Case study examining hydrotherapy for a person with DSI. A 46 year-old lady completely deaf and blind post congenital rubella syndrome. Touch becomes the primary information gathering sense to optimise function in life. Communication is achieved via tactile finger spelling and signals onto her hand and skin. Hydrotherapy may provide a suitable mobility environment and somato-sensory input to people, and especially DSI persons. Buoyancy, warmth, hydrostatic pressure, viscosity and turbulence are elements of hydrotherapy that may offer a DSI person somato-sensory input to stimulate the mechanoreceptors, thermoreceptors and proprioceptors and offer a unique hydro-therapeutic environment. Purpose: The purpose of this case study was to establish what measurable benefits could be achieved from hydrotherapy with a DSI person. Methods: Hydrotherapy was provided for 8-weeks, 2 x week, 35-minute session duration. Pool temperature 32.5 degrees centigrade. Pool length 25-metres. Each session consisted of mobility encouragement and supervision, and activities to stimulate the somato-sensory system utilising aquatic properties of buoyancy, turbulence, viscosity, warmth and hydrostatic pressure. Somato-sensory activities focused on stimulating touch and tactile exploration including objects of various shape, size, weight, contour, texture, elasticity, pliability, softness and hardness. Outcomes were measured by the Goal Attainment Scale (GAS) and included mobility distance, attendance, and timed tactile responsiveness to varying objects. Results: Mobility distance and attendance exceeded baseline expectations. Timed tactile responsiveness to varying objects also changed positively from baseline. Average scale scores were 1.00 with an overall GAS t-score of 63.69. Conclusions: Hydrotherapy can be a quantifiable physio-therapeutic option for persons with DSI. It provides a relatively safe environment for mobility and allows the somato-sensory system to be fully engaged - important for the DSI population. Implications: Hydrotherapy can be a measurable therapeutic option for a DSI person. Physiotherapists should consider hydrotherapy for DSI people. Hydrotherapy can offer unique physical properties for the DSI population not available on land.

Keywords: chronic, disability, disease, rehabilitation

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Authors: Young-Hyun Seo, Hosuk Shin, Eun-Hak Lee, Seung-Young Kho

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This study analyzed and visualized the rental and return data of the public bike sharing system in Seoul, Ttareungyi, from September 2015 to October 2017. With the surge of system users, the number of times of collection and distribution in 2017 increased by three times compared to 2016. The city plans to deploy about 20,000 public bicycles by the end of 2017 to expand the system. Based on about 3.3 million historical data, we calculated the average trip time and the number of trips from one station to another station. The mobility patterns between stations are graphically displayed using R and Tableau. Demand for public bike sharing system is heavily influenced by day and weather. As a result of plotting the number of rentals and returns of some stations on weekdays and weekends at intervals of one hour, there was a difference in rental patterns. As a result of analysis of the rental and return patterns by time of day, there were a lot of returns at the morning peak and more rentals at the afternoon peak at the center of the city. It means that stock of bikes varies largely in the time zone and public bikes should be rebalanced timely. The result of this study can be applied as a primary data to construct the demand forecasting function of the station when establishing the rebalancing strategy of the public bicycle.

Keywords: demand forecasting, mobility patterns, public bike sharing system, visualization

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Authors: Salma M. Wakil

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Advances in the field of genetics overwhelmed detecting large number of inherited disorders at the molecular level and directed to the development of innovative technologies. These innovations have led to gene sequencing, prenatal mutation detection, pre-implantation genetic diagnosis; population based carrier screening and genome wide analyses using microarrays. Microarrays are widely used in establishing clinical and diagnostic setup for genetic anomalies at a massive level, with the advent of cytoscan molecular karyotyping as a clinical utility card for detecting chromosomal aberrations with high coverage across the entire human genome. Unlike a regular karyotype that relies on the microscopic inspection of chromosomes, molecular karyotyping with cytoscan constructs virtual chromosomes based on the copy number analysis of DNA which improves its resolution by 100-fold. We have been investigating a large number of patients with Developmental Delay and Intellectual disability with this platform for establishing micro syndrome deletions and have detected number of novel CNV’s in the Arabian population with the clinical relevance.

Keywords: microarrays, molecular karyotyping, developmental delay, genetics

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Authors: Sajjad Seifoori

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Impact behavior of striker on graphene sheet and carbon nanotube is investigated based on molecular dynamics (MD) simulations. A MD simulation is conducted to obtain the maximum dynamic deflections of a square and rectangular single-layered graphene sheets (SLGSs) with various values of side-length and striker parameter. Effect of (i) chirality, (ii) graphene side-length and nanotube length, (iii) striker mass on the maximum dynamic deflections of graphene and nanotube are investigated. The effect of different types of boundary condition on the maximum dynamic deflections is studied for zigzag and armchair SWCNTs with various aspect ratios (Length/Diameter).

Keywords: impact, molecular dynamic, graphene, spring mass

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Authors: Caio Fialho

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The automobile incentive policy in Brazil since the 1950s creates several problems in its cities, more visible in large centers such as São Paulo or Rio de Janeiro, but also strongly present in smaller cities, resulting in an increase in social and spatial inequality, together with a drop in the quality of life. The analyzed city, Campo Mourão, reflects these policies, a city that initially planned to be compact and walkable took other directions and currently suffers from urban mobility and social inequality in this urban environment, despite being a medium-sized city in Brazil. The research aims to understand and diagnose how these policies shaped the city and what are the results in Brazilian's inland cities. Based on historical, bibliographical, and field research in the city, the result is a diagnosis of the problem faced and how it can be reversed in search of social equality and better quality of life.

Keywords: urban mobility, quality of life, social equality, substantiable

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Authors: Beatriz Salamanca

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In his public lecture ‘On the American Indians’ given at the University of Salamanca in 1538-39, Francisco de Vitoria presented an unsettling defense of freedom of movement, arguing that the Spanish had the right to travel and dwell in the New World, since it was considered part of the law of nations [ius gentium] that men enjoyed free mutual intercourse anywhere they went. The principle of freedom of movement brought hopeful expectations, promising to bring mankind together and strengthen the ties of fraternity. However, it led to polemical situations when those whose mobility was in question represented a harmful threat or was for some reason undesired. In this context, Vitoria’s argument has been seen on multiple occasions as a justification of the expansion of the Spanish empire. In order to examine the meaning of Vitoria’s defense of free mobility, a more detailed look at Vitoria’s text is required, together with the study of some of his earliest works, among them, his commentaries on Thomas Aquinas’s Summa Theologiae, where he presented relevant insights on the idea of the law of nations. In addition, it is necessary to place Vitoria’s work in the context of the intellectual tradition he belonged to and the responses he obtained from some of his contemporaries who were concerned with similar issues. The claim of this research is that the Spanish right to travel advocated by Vitoria was not intended to be interpreted in absolute terms, for it had to serve the purpose of bringing peace and unity among men, and could not contradict natural law. In addition, Vitoria explicitly observed that the right to travel was only valid if the Spaniards caused no harm, a condition that has been underestimated by his critics. Therefore, Vitoria’s legacy is of enormous value as it initiated a long lasting discussion regarding the question of the grounds under which human mobility could be restricted. Again, under Vitoria’s argument it was clear that this freedom was not absolute, but the controversial nature of his defense of Spanish mobility demonstrates how difficult it was and still is to address the issue of the circulation of peoples across frontiers, and shows the significance of this discussion in today’s globalized world, where the rights and wrongs of notions like immigration, international trade or foreign intervention still lack sufficient consensus. This inquiry about Vitoria’s defense of the principle of freedom of movement is being placed here against the background of the history of political thought, political theory, international law, and international relations, following the methodological framework of contextual history of the ‘Cambridge School’.

Keywords: Francisco de Vitoria, freedom of movement, law of nations, ius gentium, Spanish empire

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Authors: Ihaddadene Thanina, Haraoubia Imane, Baouni Tahar

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Urban mobility is one of the first challenges of cities; it is becoming more and more problematic because it is perceived as the cause of many dysfunctions; it is not only to facilitate accessibility but also to ensure vast benefits. For this reason, several cities in the world have thought about alternatives to smart mobility and sustainable transport. Today, the sustainable city has many cards at its disposal, and a new mode is entering the urban scene: aerial cable transport; it has imposed itself as an effective mode of public transport and a real solution for the future. This electric mobility brings a new dimension, not only to collective daily travel but also to the urban space. It has an excellent capacity to redevelop the public space; it is a catalyst that allows one to appreciate the view from the sky and to discover different large-scale projects that bring an important attractiveness to the city. With regard to the cities in the world which use these systems of transport: Algeria does not escape this reality; it is the country which has the greatest number of devices of urban transport by cable in the world, with installations in many cities such as Tlemcen, Constantine, Blida, Oran, Tizi-Ouzou, Annaba, Skikda. The following study explores the role of cable transport in the transformation of the city of Algiers into a smart city. The methodology used in this work is based on the development of a set of indicators using a questionnaire survey. The main objective of this work is to shed light on cable transport as a key issue in designing the sustainable city of tomorrow, to evaluate its role in the city of Algiers, and its ability to integrate into the urban transport network.

Keywords: Algiers, cable transport, indicators, smart city

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Authors: Idit Kalisher, Israel Luski

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One result of the growing dynamicity of labor markets in recent decades is a wider scope of employment mobility – i.e., transitions between employers, either within or between careers. Employment mobility decisions are primarily affected by the current employment status of the worker, which is reflected in wage and tenure. Using 34,328 observations from the National Longitudinal Survey of Youth 1979 (NLS79), which were derived from the USA population between 1990 and 2012, this paper aims to investigate the effects of wage and tenure over employment mobility choices, and additionally to examine the effects of other personal characteristics, individual labor market characteristics and macroeconomic factors. The estimation strategy was designed to address two challenges that arise from the combination of the model and the data: (a) endogeneity of the wage and the tenure in the choice equation; and (b) unobserved heterogeneity, as the data of this research is longitudinal. To address (a), estimation was performed using two-stage limited dependent variable procedure (2SLDV); and to address (b), the second stage was estimated using femlogit – an implementation of the multinomial logit model with fixed effects. Among workers who have experienced at least one turnover, the wage was found to have a main effect on career turnover likelihood of all workers, whereas the wage effect on job turnover likelihood was found to be dependent on individual characteristics. The wage was found to negatively affect the turnover likelihood and the effect was found to vary across wage level: high-wage workers were more affected compared to low-wage workers. Tenure was found to have a main positive effect on both turnover types’ likelihoods, though the effect was moderated by the wage. The findings also reveal that as their wage increases, women are more likely to turnover than men, and academically educated workers are more likely to turnover within careers. Minorities were found to be as likely as Caucasians to turnover post wage-increase, but less likely to turnover with each additional tenure year. The wage and the tenure effects were found to vary also between careers. The difference in attitude towards money, labor market opportunities and risk aversion could explain these findings. Additionally, the likelihood of a turnover was found to be affected by previous unemployment spells, age, and other labor market and personal characteristics. The results of this research could assist policymakers as well as business owners and employers. The former may be able to encourage women and older workers’ employment by considering the effects of gender and age on the probability of a turnover, and the latter may be able to assess their employees’ likelihood of a turnover by considering the effects of their personal characteristics.

Keywords: employment mobility, endogeneity, femlogit, turnover

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Authors: A. Olivi, P. Reyes Cabrera

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Ageing and urbanization are two of the main trends that characterize the twenty-first century. Its trending is especially accelerated in the emerging countries of Asia and Latin America. Chile is one of the countries in the Latin American region, where the demographic transition to ageing is becoming increasingly visible. The challenges that the new demographic scenario poses to urban administrators call for searching innovative solutions to maximize the functional and psycho-social benefits derived from the relationship between older people and the environment in which they live. Although mobility is central to people's everyday practices and social relationships, it is not distributed equitably. On the contrary, it can be considered another factor of inequality in our cities. Older people are a particularly sensitive and vulnerable group to mobility. In this context, based on the ageing in place strategy and following the social innovation approach within a spatial context, the "Community Observatory of Territorial Information Control and Management" project aims at the collective search and validation of solutions for the satisfaction of mobility and accessibility specific needs of urban aged people. Specifically, the Observatory intends to: i) promote the direct participation of the aged population in order to generate relevant information on the territorial situation and the satisfaction of the mobility needs of this group; ii) co-create dynamic and efficient mechanisms for the reporting and updating of territorial information; iii) increase the capacity of the local administration to plan and manage solutions to environmental problems at the neighborhood scale. Based on a participatory mapping methodology and on the application of digital technology, the Observatory designed and developed, together with aged people, a crowdsourcing platform for smartphones, called DIMEapp, for reporting environmental problems affecting mobility and accessibility. DIMEapp has been tested at a prototype level in two neighborhoods of the city of Valparaiso. The results achieved in the testing phase have shown high potential in order to i) contribute to establishing coordination mechanisms with the local government and the local community; ii) improve a local governance system that guides and regulates the allocation of goods and services destined to solve those problems.

Keywords: accessibility, ageing, city, digital technology, local governance

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Authors: Afsheen Aman, Shah Ali Ul Qader

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Dextransucrase [EC 2.4.1.5] is a glucosyltransferase that catalysis the biosynthesis of a natural biopolymer called dextran. It can catalyze the transfer of D-glucopyranosyl residues from sucrose to the main chain of dextran. This unique biopolymer has multiple applications in several industries and the key utilization of dextran lies on its molecular weight and the type of branching. Extracellular dextransucrase from Leuconostoc mesenteroides is most extensively studied and characterized. Limited data is available regarding cell-bound or intracellular dextransucrase and on the characterization of dextran produced by in-vitro reaction of intracellular dextransucrase. L. mesenteroides AA1 is reported to produce extracellular dextransucrase that catalyzes biosynthesis of a high molecular weight dextran with only α-(1→6) linkage. Current study deals with the characterization of an intracellular dextransucrase and in vitro biosynthesis of low molecular weight dextran from L. mesenteroides AA1. Intracellular dextransucrase was extracted from cytoplasm and purified to homogeneity for characterization. Kinetic constants, molecular weight and N-terminal sequence analysis of intracellular dextransucrase reveal unique variation with previously reported extracellular dextransucrase from the same strain. In vitro synthesized biopolymer was characterized using NMR spectroscopic techniques. Intracellular dextransucrase exhibited Vmax and Km values of 130.8 DSU ml-1 hr-1 and 221.3 mM, respectively. Optimum catalytic activity was detected at 35°C in 0.15 M citrate phosphate buffer (pH-5.5) in 05 minutes. Molecular mass of purified intracellular dextransucrase is approximately 220.0 kDa on SDS-PAGE. N-terminal sequence of the intracellular enzyme is: GLPGYFGVN that showed no homology with previously reported sequence for the extracellular dextransucrase. This intracellular dextransucrase is capable of in vitro synthesis of dextran under specific conditions. This intracellular dextransucrase is capable of in vitro synthesis of dextran under specific conditions and this biopolymer can be hydrolyzed into different molecular weight fractions for various applications.

Keywords: characterization, dextran, dextransucrase, leuconostoc mesenteroides

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Authors: R. O. Ocaya, J. J. Terblans

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The laws of Newtonian mechanics allow ab-initio molecular dynamics to model and simulate particle trajectories in material science by defining a differentiable potential function. This paper discusses some considerations for the coding of ab-initio programs for simulation on a standalone computer and illustrates the approach by C language codes in the context of embedded metallic atoms in the face-centred cubic structure. The algorithms use velocity-time integration to determine particle parameter evolution for up to several thousands of particles in a thermodynamical ensemble. Such functions are reusable and can be placed in a redistributable header library file. While there are both commercial and free packages available, their heuristic nature prevents dissection. In addition, developing own codes has the obvious advantage of teaching techniques applicable to new problems.

Keywords: C language, molecular dynamics, simulation, embedded atom method

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Authors: Tasaduk Musood

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In the dynamic landscape of higher education, intra-regional migration within Kashmir represents a complex interplay of influential elements. This qualitative research study aims to explore and analyze the multifaceted factors that significantly shape the patterns and motivations driving students' migration within the region. The study employed a qualitative research approach. The research is carried out with a sample of 60 participants, consisting of 30 male and 30 female students selected from various higher education institutions in the Punjab region. Through self-structured interviews and thematic analysis, the research unravels the underlying drivers, aspirations, challenges, and opportunities that underpin the phenomenon of intra-regional migration in the Kashmiri higher education landscape. The results of this study are expected to offer valuable insights for policymakers, educational institutions, and stakeholders to better understand, address, and potentially enhance the experiences and outcomes of shareholders of students engaged in intra-regional mobility within Kashmir's higher education domain. This study's findings aim to contribute significantly to the existing body of knowledge surrounding intra-regional migration within Kashmir's higher education landscape, offering a nuanced understanding of the drivers behind student mobility. Ultimately, this research endeavors to facilitate more informed and effective decision-making in addressing the evolving dynamics of intra-regional migration in Kashmir's higher education sector.

Keywords: intra-regional migration, student migration patterns, student mobility, higher education, kashmir

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Authors: A. Rajabpour, A. Hadizadeh Kheirkhah

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Heat transfer is of great importance to biological systems in order to function properly. In the present study, specific heat capacity as one of the most important heat transfer properties is calculated for a soluble in water Lysozyme protein. Using equilibrium molecular dynamics (MD) simulation, specific heat capacities of pure water, dry lysozyme, and lysozyme-water solution are calculated at 300K for different weight fractions. It is found that MD results are in good agreement with ideal binary mixing rule at small weight fractions. Results of all simulations have been validated with experimental data.

Keywords: specific heat capacity, molecular dynamics simulation, lysozyme protein, equilibrium

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Authors: Noha Al Majid, Said Mazer, Moulhime El Bekkali, Catherine Algani, Mahmoud Mehdi

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A low noise figure (NF) and high linearity V-band Low Noise Amplifier (LNA) is reported in this article. The LNA compromises a three-stage cascode configuration. This LNA will be used as a part of a WPAN (Wireless Personal Area Network) receiver in the millimeter-wave band at 60 GHz. It is designed according to the MMIC technology (Monolithic Microwave Integrated Circuit) in PH 15 process from UMS foundry and uses a 0.15 μm GaAs PHEMT (Pseudomorphic High Electron Mobility Transistor). The particularity of this LNA compared to other LNAs in literature is its very low noise figure which is equal to 1 dB and its high linearity (IIP3 is about 22 dB). The LNA consumes 0.24 Watts, achieving a high gain which is about 23 dB, an input return loss better than -10 dB and an output return loss better than -8 dB.

Keywords: low noise amplifier, V-band, MMIC technology, LNA, amplifier, cascode, pseudomorphic high electron mobility transistor (PHEMT), high linearity

Procedia PDF Downloads 478