Search results for: molecular mobility

Authors: Sanja Podunavac-Kuzmanović, Strahinja Kovačević, Lidija Jevrić, Evgenija Djurendić, Jovana Ajduković

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In the present study, the molecular modeling of a series of 24 17-picolyl and 17-picolinylidene androstane derivatives whit significant anticancer activity was carried out. Modelling of studied compounds was performed by CS ChemBioDraw Ultra v12.0 program for drawing 2D molecular structures and CS ChemBio3D Ultra v12.0 for 3D molecular modelling. The obtained 3D structures were subjected to energy minimization using molecular mechanics force field method (MM2). The cutoff for structure optimization was set at a gradient of 0.1 kcal/Åmol. Full geometry optimization was done by the Austin Model 1 (AM1) until the root mean square (RMS) gradient reached a value smaller than 0.0001 kcal/Åmol using Molecular Orbital Package (MOPAC) program. The obtained physicochemical, lipophilicity and topological descriptors were used for analysis of molecular similarities and dissimilarities applying suitable chemometric methods (principal component analysis and cluster analysis). These results are the part of the project No. 114-451-347/2015-02, financially supported by the Provincial Secretariat for Science and Technological Development of Vojvodina and CMST COST Action CM1306.

Keywords: androstane derivatives, anticancer activity, chemometrics, molecular descriptors

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Authors: Ignacio W. Loor

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In the context of informal settlements in Quito, this paper provides evidence that slopes and deep ravines typical of Andean cities, around which marginalized urban communities sit, constitute a platform for green infrastructure that supports mobility for pedestrians in an incremental fashion. This is informally shaped green infrastructure that provides connectivity to other mobility infrastructures such as roads and public transport, which permits relegated dwellers reach their daily destinations and reclaim their rights to the city. This is relevant in that walking has been increasingly neglected as a viable mean of transport in Latin American cities, in favor of rather motorized means, for which the mobility benefits of green infrastructure have remained invisible to policymakers, contributing to the progressive isolation of informal settlements. This research leverages greatly on an ecological rejuvenation programme led by the municipality of Quito and the Andean Corporation for Development (CAN) intended for rehabilitating the ecological functionalities of ravines. Accordingly, four ravines in different stages of rejuvenation were chosen, in order to through ethnographic methods, capture the practices they support to dwellers of informal settlements across different stages, particularly in terms of issues of mobility. Then, by presenting fragments of interviews, description of observed phenomena, photographs and narratives published in institutional reports and media, the production process of mobility infrastructure over unoccupied slopes and ravines, and the roles that this infrastructure plays in the mobility of dwellers and their quotidian practices are explained. For informal settlements, which normally feature scant urban infrastructure, mobility embodies an unfavourable driver for the possibilities of dwellers to actively participate in the social, economic and political dimensions of the city, for which their rights to the city are widely neglected. Nevertheless, informal green infrastructure for mobility provides some alleviation. This infrastructure is incremental, since its features and usability gradually evolves as users put into it knowledge, labour, devices, and connectivity to other infrastructures in different dimensions which increment its dependability. This is evidenced in the diffusion of knowledge of trails and routes of footpaths among users, the implementation of linking stairs and bridges, the improved access by producing public spaces adjacent to the ravines, the illuminating of surrounding roads, and ultimately, the restoring of ecological functions of ravines. However, the perpetuity of this type of infrastructure is also fragile and vulnerable to the course of urbanisation, densification, and expansion of gated privatised spaces.

Keywords: green infrastructure, informal settlements, urban mobility, walkability

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Authors: Mingyuan Duan

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Many scholars have paid attention to the relationship between mobility and stillness, but most of them focus on stillness from the perspective of serving mobility. This study believes that more attention should be paid to the importance of stillness, and we suggest reexamining the meaning of stillness in terms of the value of stillness to people. The Errand Boy Project was launched by a social innovation enterprise called Bottle Dream during the May Day holiday in 2022. It linked volunteers from all over the world online to help people who are trapped at home due to the epidemic realize their outdoor wishes: get closer to nature and relieve their anxious mood. Taking Errand Boy in Tibet as a case study, this paper analyzes the emotional expressions and comments of people with limited mobility in the face of nature in the webcast room and explains the importance of stillness to humans from a non-human perspective. This study points out that the significance of stillness to human beings during the pandemic is composed of three aspects: the sense of solidity established by a steady mobile phone network connection, the stable possibility of wish fulfillment predicted by the periodic regularity of plant growth, and the transcendent spiritual power from the stable sacred mountain.

Keywords: stillness, non-human, pandemic, mobility

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Authors: Yassamina Berkane, Leila Kloul, Yoann Demoli

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Quality of life, environmental impact, congestion of mobility means, and infrastructures remain significant challenges for urban mobility. Solutions like car sharing, spatial redesign, eCommerce, and autonomous vehicles will likely increase the unit veh-km and the density of cars in urban traffic, thus reducing congestion. However, the impact of such solutions is not clear for researchers. Congestion arises from growing populations that must travel greater distances to arrive at similar locations (e.g., workplaces, schools) during the same time frame (e.g., rush hours). This paper first reviews the research and application cases of urban congestion methods through recent years. Rethinking the question of time, it then investigates people’s willingness and flexibility to adapt their arrival and departure times from workplaces. We use neural networks and methods of supervised learning to apply a new methodology for predicting peoples' intentions from their responses in a questionnaire. We created and distributed a questionnaire to more than 50 companies in the Paris suburb. Obtained results illustrate that our methodology can predict peoples' intentions to reschedule their activities (work, study, commerce, etc.).

Keywords: urban mobility, decongestion, machine learning, neural network

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Authors: Jorge Urrutia-Mosquera, Luz Flórez-Calderón, Yasna Cortés

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We assessed the state of progress in terms of urban sustainability indicators and studied the impact of current land use conditions and the level of spatial accessibility to basic urban amenities on travel patterns and sustainable mobility in Santiago de Chile. We determined the spatial impact of urban facilities on sustainable travel patterns through the statistical analysis, data visualisation, and weighted regression models. The results show a need to diversify land use in more than 60% of the communes, although in 85% of the communes, accessibility to public spaces is guaranteed. The findings also suggest improving access to early education facilities, as only 26% of the communes meet the sustainability standard, negatively impacting travel in sustainable modes. It is also observed that the level of access to urban facilities generates spatial heterogeneity in the city, which negatively affects travel patterns in terms of time over 60 minutes and modes of travel in private vehicles. The results obtained allow us to identify opportunities for public policy intervention to promote and adopt sustainable mobility.

Keywords: land use, urban sustainability, travel patterns, spatial heterogeneity, GWR model, sustainable mobility

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Authors: K. Veluraja

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Glycan of glycolipids and glycoproteins is playing a significant role in living systems particularly in molecular recognition processes. Molecular recognition processes are attributed to their occurrence on the surface of the cell, sequential arrangement and type of sugar molecules present in the oligosaccharide structure and glyosidic linkage diversity (glycoinformatics) and conformational diversity (glycoconformatics). Molecular Dynamics Simulation study is a theoretical-cum-computational tool successfully utilized to establish glycoconformatics of glycan. The study on various oligosaccharides of glycan clearly indicates that oligosaccharides do exist in multiple conformational states and these conformational states arise due to the flexibility associated with a glycosidic torsional angle (φ,ψ) . As an example: a single disaccharide structure NeuNacα(2-3) Gal exists in three different conformational states due to the differences in the preferential value of glycosidic torsional angles (φ,ψ). Hence establishing three dimensional structural and conformational models for glycan (cartesian coordinates of every individual atoms of an oligosaccharide structure in a preferred conformation) is quite crucial to understand various molecular recognition processes such as glycan-toxin interaction and glycan-virus interaction. The gycoconformatics models obtained for various glycan through Molecular Dynamics Simulation stored in our 3DSDSCAR (3DSDSCAR.ORG) a public domain database and its utility value in understanding the molecular recognition processes and in drug design venture will be discussed.

Keywords: glycan, glycoconformatics, molecular dynamics simulation, oligosaccharide

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Authors: Amir Bahrami

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In the fields of chemical graph theory, molecular topology, and mathematical chemistry, a topological index or a descriptor index also known as a connectivity index is a type of a molecular descriptor that is calculated based on the molecular graph of a chemical compound. Topological indices are numerical parameters of a graph which characterize its topology and are usually graph invariant. Topological indices are used for example in the development of quantitative structure-activity relationships (QSARs) in which the biological activity or other properties of molecules are correlated with their chemical structure. In this paper some descriptor index (descriptor index) of single-walled carbon nanotubes, is determined.

Keywords: chemical graph theory, molecular topology, molecular descriptor, single-walled carbon nanotubes

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Authors: F. Bringby, A. Nordin, L. Björnådal, E. Svenungsson, C. Boström, H Alexanderson

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Patients with systemic sclerosis (SSc) have reduced hand function and self-reported limitations in daily activities. Few studies have explored limitations in shoulder-arm mobility and muscle function, or if there are differences in physical function between diffuse cutaneous (dcSSc) and limited cutaneous (lcSSc) SSc. The purpose of this study was to describe objectively assessed shoulder-arm mobility, lower extremity muscle function and muscle endurance in SSc and evaluate possible differences between lcSSc and dcSSc. 121 patients with SSc were included in this cross sectional study. Shoulder-arm mobility were examined using the Shoulder Function Assessment Scale (SFA) including 5 tasks ,lower extremity muscle function was measured by Timed stands test (TST) and muscle endurance in shoulder- and hip flexors were assessed by the Functional Index 2 (FI-2). Patients with dcSSc had median SFA hand to back score 5 (4-6) and median “hand to seat” score of 5 (4-6) compared to patients with lcSSc with corresponding median values of 6 (4-6) and 6 (5-6) respectively (p<0.01-p<0.05). 50% of both patientsgroups had lower muscle function assessed by the TST compared to age- and gender matched reference values but there were no differences in TST between the two patient groups. There was no difference in FI-2 scores between dcSSc and lcSSc. The whole group had 40 (28-83) % and 38 (32-72) % of maximal FI-2 shoulder flexion score on the right and left sides, and 40 (23-63) % and 37 (23-62) % of maximal FI-2 hip flexion score on the right and left sides. Reference values for the FI-2 indicate that healthy individuals perform in mean 100 % of maximal score. Patients with dcSSc were more limited than patients with lcSSc. Patients with SSc have reduced muscle function compared to reference values. These results highlights the importance of assessing shoulder-arm mobility and muscle function as well as a need for further research to identify exercise interventions to target these limitations.

Keywords: diffuse, limited, mobility, muscle function, physical therapy, systemic sclerosis

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Authors: Chondrogianni Dimitra, Yorgos J. Stephanedes

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The impact of the economic crisis, coupled with the aging of the city's old core, is reflected in central Athens. Public and private users, residents, employees, visitors desire the quality upgrading of abandoned buildings and public spaces through environmental upgrading and sustainable mobility, and promotion of the international metropolitan character of the city. In the study, a strategy for reshaping the character and function of the historic Athenian triangle is proposed, aiming at its economic, environmental, and social sustainable development through feasible, meaningful, and non-landscaping solutions of low cost and high positive impact. Sustainable mobility is the main principle in re-planning the study area and transforming it into a “Low Pollution and Limited Vehicle Traffic Zone” is the main strategy. Τhe proposed measures include the development of pedestrian mobility networks by expanding the pedestrian roads and limited-traffic routes, of bicycle networks based on the approved Metropolitan Bicycle Route of Athens, of public transportation networks with new lines of electric mini-buses, and of new regulations for vehicle mobility in the historic triangle. In addition, complementary actions are proposed regarding the provision of Wi-Fi on fixed track media, development of applications that facilitate combined travel and provide real-time data, integration of micromobility (roller skates, Segway, Hoverboard), and its enhancement as a flexible means of personal mobility, and development of car-sharing, ride-sharing and dynamic carpooling initiatives.

Keywords: regeneration plans, sustainable mobility, environmental upgrading, athens historical triangle

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Authors: Mehdi Moeinaddini, Zohreh Asadi-Shekari, Muhammad Zaly Shah, Amran Hamzah

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Currently, planners try to have more green travel options to decrease economic, social and environmental problems. Therefore, this study tries to find significant urban travel factors to be used to increase the usage of alternative urban travel modes. This paper attempts to identify the relationship between prominent urban mobility indicators and daily trips by public transport in 30 cities from various parts of the world. Different travel modes, infrastructures and cost indicators were evaluated in this research as mobility indicators. The results of multi-linear regression analysis indicate that there is a significant relationship between mobility indicators and the daily usage of public transport.

Keywords: green travel modes, urban travel indicators, daily trips by public transport, multi-linear regression analysis

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Authors: Jiajia Yao, Guanlin Wu, Fang Liu, Junshuai Xue, Yue Hao

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As the production process of self-standing GaN substrates evolves, the commercialization of low dislocation density, large-scale, semi-insulating self-standing GaN substrates is gradually becoming a reality. This advancement has given rise to increased interest in GaN materials' homoepitaxial technology. However, at the homoepitaxial interface, there are considerable concentrations of impurity elements, including C, Si, and O, which generate parasitic leakage channels at the re-growth junction. This phenomenon results in leaked HEMTs that prove difficult to switch off, rendering them effectively non-functional. The emergence of leakage channels can also degrade the high-frequency properties and lower the power devices' breakdown voltage. In this study, the uniform epitaxy of AlGaN/GaN heterojunction with high electron mobility was accomplished through the surface treatment of the GaN substrates prior to growth and the design of the AlN isolation layer structure. By employing a procedure combining gallium atom in-situ cleaning and plasma nitridation, the C and O impurity concentrations at the homoepitaxial interface were diminished to the scale of 10¹⁷ cm-³. Additionally, the 1.5 nm nitrogen-rich AlN isolation layer successfully prevented the diffusion of Si impurities into the GaN channel layer. The result was an AlGaN/GaN heterojunction with an electron mobility of 1552 cm²/Vs and an electron density of 1.1 × 10¹³ cm-² at room temperature, obtained on a Fe-doped semi-insulating GaN substrate.

Keywords: MBE, AlGaN/GaN, homogenerous epitaxy, HEMT

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Authors: Phannarithisen Ong

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Children's independent mobility for school trips promotes physical and mental well-being, reduces parental chauffeuring and traffic congestion, and boosts children's public confidence. However, in Thailand, despite a decade of rail mass transit development in Bangkok City, cars still queue to drop students at schools near transit stations. This worsens congestion, urging better independent mobility among children in mass transit regions. The high reliance on the private vehicle will influence the private mode in the children's adulthood. This research emphasizes mass transit use among high school students near transit systems. Through a questionnaire survey, quantitative and qualitative methods reveal key factors impacting school trip mode choice. Preliminary findings highlight children's independence as crucial. The socioeconomic, demographic, trip, and transportation traits explain private car use, even schools near mass transit stations. The outcomes of this study will shed light on urban strategic policies for improvement, advocacy, and encouragement of students using mass transit for school trips, which will help normalize the use of mass transit for such trips.

Keywords: children's independence mobility, mode choice, school trips, TOD, extraneous variable, children's independency

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Authors: Ramin Karimi

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One of common highly mobile wireless ad hoc networks is Vehicular Ad Hoc Networks. Hence routing in vehicular ad hoc network (VANET) has attracted much attention during the last few years. VANET is characterized by its high mobility of nodes and specific topology patterns. Moreover these networks encounter a significant loss rate and a very short duration of communication. In vehicular ad hoc networks, one of challenging is routing of data due to high speed mobility and changing topology of vehicles. Geographic routing protocols are becoming popular due to advancement and availability of GPS devices. Delay Tolerant Networks (DTNs) are a class of networks that enable communication where connectivity issues like sparse connectivity, intermittent connectivity; high latency, long delay, high error rates, asymmetric data rate, and even no end-to-end connectivity exist. In this paper, we review the existing Geographic Routing Protocols for VANETs and also provide a qualitative comparison of them.

Keywords: vehicular ad hoc networks, mobility, geographic routing, delay tolerant networks

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Authors: Gaël Brulé

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The concept of territory seems to be largely absent from the literature on well-being. In the present study, the link between the territory and well-being is analyzed in the context of a rural area, the Morvan, in Burgundy (France). Through qualitative research-mostly interviews- this link is questioned and explored. The relationship between the territory and the actors inform us on several key-concepts often related to well-being: locus of control, mobility and identity. From an interactionist perspective, the relation between territory and actors seems to be a fertile ground to explore the latters’ well-being. The present paper advocates for more research on the field.

Keywords: territory, well-being, identity, mobility

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Authors: Jeanne Grace, Jacqueline Naiker

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Background: Longevity is increasing, accompanied by a rise in disability and chronic diseases with physical activity (PA) delaying disability, ensuring successful aging (SA) and independent living in older adults. Aim: This study aimed to determine objectively measured PA levels, health-related quality of life (HRQoL), life-space mobility, and successful aging (SA) of older adults in KwaZulu-Natal province, South Africa, as well as their mutual associations. Methods: A total of 210 older adults aged 65–92 years were purposively sampled and completed the Medical Outcomes Study 36-Item Short-Form Health Survey, the Life-Space Mobility, and Successful Aging questionnaires. PA levels were measured using an Omron Pedometer, which the participants wore for seven consecutive days. Results: The average number of steps taken per day for the seven days was 2025, with 98.6% of the entire study population classified as sedentary. The Vitality domain (one of 8 categorized) reflected the best health status (M = 59.9, SD ± 18.8), with a significant 93% of the participants indicating that they had not visited places outside their immediate neighborhood (P < 0.0005). A significant, negative association between the average number of steps taken in 7 days and all three SA variables – namely, the physical (r = –0.152, P = 0.027), sociological (r = –0.148, P = 0.032) and psychological (r = –0.176, P = 0.010), and a significant, positive association with life-space mobility (r = 0.224, P = 0.001) was noted. Conclusion: The majority of the elderly were sedentary, affecting their HRQoL, life-space mobility, and SA negatively.

Keywords: active life expectancy, geriatrics, nursing homes, well-being

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Authors: Partha Sarathi Majee, S. Bhattacharyya

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Migration of a core-shell soft particle under the influence of an external electric field in an electrolyte solution is studied numerically. The soft particle is coated with a positively charged polyelectrolyte layer (PEL) and the rigid core is having a uniform surface charge density. The Darcy-Brinkman extended Navier-Stokes equations are solved for the motion of the ionized fluid, the non-linear Nernst-Planck equations for the ion transport and the Poisson equation for the electric potential. A pressure correction based iterative algorithm is adopted for numerical computations. The effects of convection on double layer polarization (DLP) and diffusion dominated counter ions penetration are investigated for a wide range of Debye layer thickness, PEL fixed surface charge density, and permeability of the PEL. Our results show that when the Debye layer is in order of the particle size, the DLP effect is significant and produces a reduction in electrophoretic mobility. However, the double layer polarization effect is negligible for a thin Debye layer or low permeable cases. The point of zero mobility and the existence of mobility reversal depending on the electrolyte concentration are also presented.

Keywords: debye length, double layer polarization, electrophoresis, mobility reversal, soft particle

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Authors: Chang Lee Shu-Jung, Mei-Se Chien, Chien-Chiang Lee, Hui-Ting Hu

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This paper applies recursive cointegration analysis to examine the dynamic changes in Feldstein-Horioka saving-investment (S-I) coefficients across China and the ASEAN-5 countries over time. To the extent that the S-I coefficients measure international capital mobility, the main empirical results are as follows. The recursive trace statistics show that the investment- savings nexus varies in these six countries. There is no cointegration between investment and savings in three countries (China, Malaysia, and Singapore), which means that the mobility of the capital markets in the three is high and that domestic investment in them will be financed by the global pool of capital. As to the other three countries (Indonesia, Thailand, and Philippines), there is cointegration between investment and savings for part of the sample period in the three, including before 2002 for Thailand, before 2001 for Indonesia, and before 2002 for Philippines. This shows these three countries achieved highly mobile and open capital markets later.

Keywords: investment, savings, recursive cointegration test, ASEAN, China

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Authors: Sonda Jallouli, Omar Hammouda, Imen Ben Dhia, Salma Sakka, Chokri Mhiri, Mohamed Habib Elleuch, Abedlmoneem Yahia, Sameh Ghroubi

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Multiple sclerosis (MS) is characterized by gender differences with affecting women two to four times more than men, but the disease progression is faster and more severe in men. Fatigue represents one of the most frequent and disabling symptoms related to MS. Results of previous studies regarding gender differences in fatigue perception in MS persons are contradictory. Besides, fatigue has been shown to affect negatively postural balance and functional mobility in MS persons. However, no study has taken into account gender differences in the response of these physical parameters to a fatiguing protocol in MS persons. Given the reduction of autonomy due to the alteration of these parameters induced by fatigue and the importance of gender differences in postural balance training programs in fatigued men and women with MS, the aim of this study was to investigate the effect of gender difference on unipedal postural balance and functional mobility after performing a fatiguing task in MS adults. Methods: Eleven women (30.29 ± 7.99 years) and seven men (30.91 ± 8.19 years) with relapsing-remitting MS performed a fatiguing protocol: three sets of the 5×sit to stand test (5-STST), six-minute walk test (6MWT) followed by three sets of the 5-STST. Unipedal balance, functional mobility, and fatigue perception were measured prefatigue (T0) and post fatigue (T3) using a clinical unipedal balance test, timed up and go test (TUGT), and analogic visual scale of fatigue (VASF), respectively. Heart rate (HR) and rate of perceived exertion (RPE) were recorded before, during and after the fatiguing task. Results: Compared to women, men showed an impairment of unipedal balance on the dominant leg (p<0.001, d=0.52) and mobility (p<0.001, d=3) via reducing unipedal stance time and increasing duration of TUGT execution, respectively. No gender differences were observed in 6MWT, 5-STST, HR, RPE and VASF scores. Conclusion: Fatiguing protocol negatively affected unipedal postural balance and mobility only in men. These gender differences were inconclusive but can be taken into account in postural balance rehabilitation programs for persons with MS.

Keywords: functional mobility, fatiguing exercises, multiple sclerosis, sex differences, unipedal balance

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Authors: Yu-Ju Tsai, Ching-Chun Wang, Wen-Tzu Tang, Huei-Ming Chai

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A pronated foot is frequently associated with a hypermobile first ray, then developing further severe foot problems. Low-Dye taping with athletic tape has been widely used to restrict excessive first ray motion and re-build height of the medial longitudinal arch in general population with pronated foot. It is not the case, however, for sprinters since they feel too much restriction of foot motions. Currently, the kinesio tape, more elastic than the athletic tape, has been widely used to re-adjust joint positions. It was interesting whether modified low-Dye taping using kinesio tape was beneficial for altering first ray mobility and still giving enough arch support. The purpose of this study was to investigate the effect of modified low-Dye taping on first ray mobility test and 60-m sprint time for sprinters with pronated foot. The significance of this study provides new insight into a treatment alternative of modified low-Dye taping for sprinter with pronated foot. Ten young male sprinters, aged 20.8±1.6 years, with pronated foot were recruited for this study. The pronated foot was defined as the foot that the navicular drop test was greater than 1.0 cm. Three optic shutters were placed at the start, 30-m, and 60-m sites to record sprint time. All participants were asked to complete 3 trials of the 60-m dash with both taping and non-taping conditions in a random order. The low-Dye taping was applied using the method postulated by Ralph Dye in 1939 except the kinesio tape was used instead. All outcome variables were recorded for taping and non-taping conditions. Paired t-tests were used to analyze all outcome variables between 2 conditions. Although there were no statistically significant differences in dorsal and plantar mobility between taping and non-taping conditions, a statistical significance was found in a total range of motion (dorsiflexion plus plantarflexion angle) of the first ray when a modified low-Dye taping was applied (p < 0.05). Time to complete 60-m sprint was significantly increased with low-Dye taping (p < 0.05) while no significance was found for time to 30-m. it indicated that modified low-Dye taping changed maximum sprint speed of 60-m dash. Conclusively, modified low-Dye taping was capable of increasing first ray mobility and further altered maximum sprint speed.

Keywords: first ray mobility, kinesio taping, pronated foot, sprint time

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Authors: Rajandeep Kaur, Rajeev Gupta

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Background: Chronic myeloid leukemia (CML) is the most common leukaemia in India. The annual incidence of chronic myeloid leukemia in India was originally reported to be 0.8 to 2.2 per 1,00,000 population. CML is a clonal disorder that is usually easily diagnosed because the leukemic cells of more than 95% of patients have a distinctive cytogenetic abnormality, the Philadelphia chromosome (Ph1). The approval of tyrosine kinase inhibitors (TKIs), which target BCR-ABL1 kinase activity, has significantly reduced the mortality rate associated with chronic myeloid leukemia (CML) and revolutionized treatment. Material and Methods: 80 diagnosed cases of CML were taken. Investigations were done. Bone marrow and molecular studies were also done and with EUTOS, patients were stratified into low and high-risk groups and then treatment with Imatinib was given to all patients and the molecular response was evaluated at 6 months and 12 months follow up with BCR-ABL by RT-PCR quantitative assay. Results: In the study population, out of 80 patients in the study population, 40 were females and 40 were males, with M: F is 1:1. Out of total 80 patients’ maximum patients (54) were in 31-60 years age group. Our study showed a most common symptom of presentation is abdominal discomfort followed by fever. Out of the total 80 patients, 25 (31.3%) patients had high EUTOS scores and 55 (68.8%) patients had low EUTOS scores. On 6 months follow up 36.3% of patients had Complete Molecular Response, 16.3% of patients had Major Molecular Response and 47.5% of patients had No Molecular Response but on 12 months follow up 71.3% of patients had Complete Molecular Response, 16.25% of patients had Major Molecular Response and 12.5% patients had No Molecular Response. Conclusion: In this study, we found a significant correlation between EUTOS score and Molecular response at 6 months and 12 months follow up after Imatinib therapy.

Keywords: chronic myeloid leukemia, European treatment and outcome study score, hematological response, molecular response, tyrosine kinase inhibitor

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Authors: S. Benessam, T. H. Debieche, S. Amiour, A. Chine, S. Khelili

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Iron is naturally present in groundwater, it comes from the dissolution of the geological formations (clay, schist, mica-schist, gneiss…). Its chemical form and mobility in water are controlled mainly by two physicochemical parameters (Eh and pH). In order to determine its spatiotemporal evolution in groundwater, a two-monthly monitoring of the physicochemical parameters and major elements in the water of the alluvial sheet of Nil river (North-eastern Algerian) was carried out during the period from November 2013 to January 2015. The results show that iron is present in weak concentrations in the upstream part of the alluvial sheet and with raised concentrations, which can exceed the standard of potable drinking water (0.2 mg/L), in the central and downstream parts of the alluvial sheet. This variation of the concentrations is related to the important variation of Eh between the upstream part (200 mV) where the aquiver is unconfined (oxidizing medium) and the central and downstream parts (-100 mV) where the aquifer is confined (reducing medium). Iron in the oxidizing part is presented with the complexes form, where it precipitates or/and adsorbed by the geological formations. On the other hand in the reducing parts, it is released in water. In this study, one will discuss also the mobility and the chemical forms of iron according to the rains and pumping.

Keywords: groundwater, iron, mobility, speciation

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Authors: Mahsa Fathollahzadeh

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The quick advancement of nanotechnology necessitates the creation of innovative theoretical approaches to elucidate complex experimental findings and forecast novel capabilities of nanodevices. Therefore, over the past ten years, a difficult task in quantum chemistry has been comprehending electron and spin transport in molecular devices. This thorough evaluation presents a comprehensive overview of current research and its status in the field of molecular electronics, emphasizing the theoretical applications to various device types and including a brief introduction to theoretical methods and their practical implementation plan. The subject matter includes a variety of molecular mechanisms like molecular cables, diodes, transistors, electrical and visual switches, nano detectors, magnetic valve gadgets, inverse electrical resistance gadgets, and electron tunneling exploration. The text discusses both the constraints of the method presented and the potential strategies to address them, with a total of 183 references.

Keywords: chemistry, nanotechnology, quantum, molecule, spin

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Authors: Priscilla Omonedo, Paul Bocij

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Since the emergence of e-commerce, the world of business has witnessed a radical shift in the way business activities are conducted. However, the emergence of m-Commerce has further pushed the boundaries of virtual commerce revolution. As a result, there seems to be a growing blur in the distinction between e-Commerce and m-Commerce. In addition, existing definitions for both forms of commerce highlight characteristics (e.g. type of device and activity conducted) that may be applicable to both concepts. The aim of this paper is to identify the characteristics that help define and delineate between e- and m- Commerce. The paper concludes that characteristics of mobility, ubiquity, and immediacy provides a clearer and simpler template to distinguish between e-commerce and m-commerce.

Keywords: e-commerce, m-commerce, mobility, ubiquity

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Authors: Sanja O. Podunavac-Kuzmanović, Lidija R. Jevrić, Strahinja Z. Kovačević

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Benzimidazoles are a group of compounds with significant antibacterial, antifungal and anticancer activity. The studied compounds consist of the main benzimidazole structure with different combinations of substituens. This study is based on the two-dimensional and three-dimensional molecular modeling and calculation of molecular descriptors (physicochemical and lipophilicity descriptors) of structurally diverse benzimidazoles. Molecular modeling was carried out by using ChemBio3D Ultra version 14.0 software. The obtained 3D models were subjected to energy minimization using molecular mechanics force field method (MM2). The cutoff for structure optimization was set at a gradient of 0.1 kcal/Åmol. The obtained set of molecular descriptors was used in principal component analysis (PCA) of possible similarities and dissimilarities among the studied derivatives. After the molecular modeling, the quantitative structure-property relationship (QSPR) analysis was applied in order to get the mathematical models which can be used in prediction of pKb values of structurally similar benzimidazoles. The obtained models are based on statistically valid multiple linear regression (MLR) equations. The calculated cross-validation parameters indicate the high prediction ability of the established QSPR models. This study is financially supported by COST action CM1306 and the project No. 114-451-347/2015-02, financially supported by the Provincial Secretariat for Science and Technological Development of Vojvodina.

Keywords: benzimidazoles, chemometrics, molecular modeling, molecular descriptors, QSPR

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Authors: Jannes Quer, Amir Niknejad, Marcus Weber

Abstract:

Computational Drug Design is often based on Molecular Dynamics simulations of molecular systems. Molecular Dynamics can be used to simulate, e.g., the binding and unbinding event of a small drug-like molecule with regard to the active site of an enzyme or a receptor. However, the time-scale of the overall binding event is many orders of magnitude longer than the time-scale of simulation. Thus, there is a need to speed-up molecular simulations. In order to speed up simulations, the molecular dynamics trajectories have to be ”steared” out of local minimizers of the potential energy surface – the so-called metastabilities – of the molecular system. Increasing the kinetic energy (temperature) is one possibility to accelerate simulated processes. However, with temperature the entropy of the molecular system increases, too. But this kind ”stearing” is not directed enough to stear the molecule out of the minimum toward the saddle point. In this article, we give a new mathematical idea, how a potential energy surface can be changed in such a way, that entropy is kept under control while the trajectories are still steared out of the metastabilities. In order to compute the unsteared transition behaviour based on a steared simulation, we propose to use extrapolation methods. In the end we mathematically show, that our method accelerates the simulations along the direction, in which the curvature of the potential energy surface changes the most, i.e., from local minimizers towards saddle points.

Keywords: extrapolation, Eyring-Kramers, metastability, multilevel sampling

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Authors: A. Azari, S. S. K. Seyyedi

Abstract:

One of the unaddressed and open challenges in the nano-networking is the characteristics of noise. The previous analysis, however, has concentrated on end-to-end communication model with no separate modelings for propagation channel and noise. By considering a separate signal propagation and noise model, the design and implementation of an optimum receiver will be much easier. In this paper, we justify consideration of a separate additive Gaussian noise model of a nano-communication system based on the molecular communication channel for which are applicable for MSK and MOSK modulation schemes. The presented noise analysis is based on the Brownian motion process, and advection molecular statistics, where the received random signal has a probability density function whose mean is equal to the mean number of the received molecules. Finally, the justification of received signal magnitude being uncorrelated with additive non-stationary white noise is provided.

Keywords: molecular, noise, diffusion, channel

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Authors: Sami Alabdulwahab

Abstract:

Background: Repeated back extension exercises (RBEEs) are among the management options for symptoms associated with lumbosacral radiculopathy (LSR). RBEEs have been reported to cause changes in the distribution and intensity of radicular symptoms caused by possible compression/decompression of the compromised nerve root. Purpose: The purpose of this study was to investigate the effects of the RBEEs on the neurophysiology of the compromised nerve root and on standing mobility and pain intensity in patients with sub-acute and chronic LSR. Methods: A total of 40 patients with unilateral sub-acute/chronic lumbosacral radiculopathy voluntarily participated in the study; the patients performed 3 sets of 10 RBEEs in the prone position with 1 min of rest between the sets. The soleus H-reflex, standing mobility and pain intensity were recorded before and after the RBEEs. Results: The results of the study showed that the RBEEs significantly improved the H-reflex, standing mobility and pain intensity in patients with sub-acute LSR (p<0.01); there was not a significant improvement in the patients with chronic LSR (p<0.61). Conclusion: RBEEs in prone position is recommended for improving the neurophysiological function of the compromised nerve root and standing mobility in patients with sub-acute LSR. Implication: Sub-acute and chronic LSR responded differently to RBEEs. Sub-acute LSR appear to have flexible and movable disc structures, which could be managed with RBEEs.

Keywords: h-reflex, back extension, lumbosacral radiculopathy, pain

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Authors: Amrita Anil Agashe, Sumant Tapas, Ajay Verma Yogesh Sonavane, Sourabh Yeravar

Abstract:

Due to advancement in MEMS technology today wireless sensors network has gained a lot of importance. The wide range of its applications includes environmental and habitat monitoring, object localization, target tracking, security surveillance etc. Wireless sensor networks consist of tiny sensor devices called as motes. The constrained computation power, battery power, storage capacity and communication bandwidth of the tiny motes pose challenging problems in the design and deployment of such systems. In this paper, we propose a ubiquitous framework for Real-Time Tracking, Sensing and Management System using IITH motes. Also, we explain the algorithm that we have developed for location management in wireless sensor networks with the aspect of mobility. Our developed framework and algorithm can be used to detect emergency events and safety threats and provides warning signals to handle the emergency.

Keywords: mobility management, motes, multihop, wireless sensor networks

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Authors: Caroline Atef Shoukry Tadros

Abstract:

Massive Urbanization growth threatens the sustainability of cities and the quality of city life. This raised the need for an alternate model of sustainability, so we need to plan the future cities in a smarter way with smarter mobility. Smart Mobility planning applications are solutions that use digital technologies and infrastructure advances to improve the efficiency, sustainability, and inclusiveness of urban transportation systems. They can contribute to meeting the needs of Urbanization growth by addressing the challenges of traffic congestion, pollution, accessibility, and safety in cities. Some example of a Smart Mobility planning application are Mobility-as-a-service: This is a service that integrates different transport modes, such as public transport, shared mobility, and active mobility, into a single platform that allows users to plan, book, and pay for their trips. This can reduce the reliance on private cars, optimize the use of existing infrastructure, and provide more choices and convenience for travelers. MaaS Global is a company that offers mobility-as-a-service solutions in several cities around the world. Traffic flow optimization: This is a solution that uses data analytics, artificial intelligence, and sensors to monitor and manage traffic conditions in real-time. This can reduce congestion, emissions, and travel time, as well as improve road safety and user satisfaction. Waycare is a platform that leverages data from various sources, such as connected vehicles, mobile applications, and road cameras, to provide traffic management agencies with insights and recommendations to optimize traffic flow. Logistics optimization: This is a solution that uses smart algorithms, blockchain, and IoT to improve the efficiency and transparency of the delivery of goods and services in urban areas. This can reduce the costs, emissions, and delays associated with logistics, as well as enhance the customer experience and trust. ShipChain is a blockchain-based platform that connects shippers, carriers, and customers and provides end-to-end visibility and traceability of the shipments. Autonomous vehicles: This is a solution that uses advanced sensors, software, and communication systems to enable vehicles to operate without human intervention. This can improve the safety, accessibility, and productivity of transportation, as well as reduce the need for parking space and infrastructure maintenance. Waymo is a company that develops and operates autonomous vehicles for various purposes, such as ride-hailing, delivery, and trucking. These are some of the ways that Smart Mobility planning applications can contribute to meeting the needs of the Urbanization growth. However, there are also various opportunities and challenges related to the implementation and adoption of these solutions, such as the regulatory, ethical, social, and technical aspects. Therefore, it is important to consider the specific context and needs of each city and its stakeholders when designing and deploying Smart Mobility planning applications.

Keywords: smart mobility planning, smart mobility applications, smart mobility techniques, smart mobility tools, smart transportation, smart cities, urbanization growth, future smart cities, intelligent cities, ICT information and communications technologies, IoT internet of things, sensors, lidar, digital twin, ai artificial intelligence, AR augmented reality, VR virtual reality, robotics, cps cyber physical systems, citizens design science

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Authors: Paweł Stączek, Tomasz Plech, Aleksandra Strzelczyk, Katarzyna Dzitko, Monika Wujec, Edyta Kuśmierz, Piotr Paneth, Agata Paneth

Abstract:

In this contribution, we will describe the inhibitory potency of nine thiosemicarbazide derivatives against bacterial type IIA topoisomerases, their antibacterial profile, and molecular modeling evaluation. We have found that one of the tested compounds, 4-benzoyl-1-(2-methyl-furan-3-ylcarbonyl) thiosemicarbazide, remarkably inhibits the activity of S. aureus DNA gyrase with the IC50 below 5 μM. Besides, this compound displays antibacterial activity on Staphylococcus spp. and E. faecalis at non-cytotoxic concentrations in mammalian cells, with minimal inhibitory concentrations (MICs) values at 25 μg/mL. Based on the enzymatic and molecular modeling studies we propose two factors, i.e. geometry of molecule and hydrophobic/hydrophilic balance as important molecular properties for developing thiosemicarbazide derivatives as potent Staphylococcus aureus DNA gyrase inhibitors.

Keywords: bioactivity, drug design, topoisomerase, molecular modeling

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