Search results for: molecular mobility

Authors: Yassamina Berkane, Leïla 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 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: Salem El-tohami Ashoor

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Here, we have shown the reaction of [Cr(ArN(CH2)3NAr)2Cl2] (1) where (Ar = 2,6-Pri 2C6H3) and in presence of NaCp (2) (Cp= C5H5 = cyclopentadien), with a center coordination η5 interaction between Cp as co-ligand and chromium metal center, for optimization we used density functional theory (DFT), under methods, explicitly including electrons correlations, for the final calculations as MB3LYP (Becke) (Lee–Yang–Parr) level of theory we used to obtain more exact results. This complex was calculated as electronic energy for molecular system, because the calculation accounting all electrons correlations interactions. The optimised of [Cr(ArN(CH2)3NAr)2(η5-Cp)] (Ar = 2,6-Pri2C6H3 and Cp = C5H5) was found to be thermally stable. By using Dewar-Chatt-Duncanson model, as a basis of the molecular orbital (MO) analysis and showed the highest occupied molecular orbital (HOMO) and lowest occupied molecular orbital LUMO.

Keywords: Chromium (III) cyclopentadienyl complexes, DFT, MO, HOMO, LUMO.

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Authors: M. Moeinaddini, Z. Asadi-Shekari, M. Zaly Shah, A. 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: N. Basanta Singh, Sanjoy Deb, G. P Mishra, Subir Kumar Sarkar

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Carrier mobility has become the most important characteristic of high speed low dimensional devices. Due to development of very fast switching semiconductor devices, speed of computer and communication equipment has been increasing day by day and will continue to do so in future. As the response of any device depends on the carrier motion within the devices, extensive studies of carrier mobility in the devices has been established essential for the growth in the field of low dimensional devices. Small-signal ac transport of degenerate two-dimensional hot electrons in GaAs quantum wells is studied here incorporating deformation potential acoustic, polar optic and ionized impurity scattering in the framework of heated drifted Fermi-Dirac carrier distribution. Delta doping is considered in the calculations to investigate the effects of double delta doping on millimeter and submillimeter wave response of two dimensional hot electrons in GaAs nanostructures. The inclusion of delta doping is found to enhance considerably the two dimensional electron density which in turn improves the carrier mobility (both ac and dc) values in the GaAs quantum wells thereby providing scope of getting higher speed devices in future.

Keywords: Carrier mobility, Delta doping, Hot carriers, Quantum wells.

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Authors: Jirawat Thaenthong, Steven Gordon

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MANEMO is the integration of Network Mobility (NEMO) and Mobile Ad Hoc Network (MANET). A MANEMO node has an interface to both a MANET and NEMO network, and therefore should choose the optimal interface for packet delivery, however such a handover between interfaces will introduce packet loss. We define the steps necessary for a MANEMO handover, using Mobile IP and NEMO to signal the new binding to the relevant Home Agent(s). The handover steps aim to minimize the packet loss by avoiding waiting for Duplicate Address Detection and Neighbour Unreachability Detection. We present expressions for handover delay and packet loss, and then use numerical examples to evaluate a MANEMO handover. The analysis shows how the packet loss depends on level of nesting within NEMO, the delay between Home Agents and the load on the MANET, and hence can be used to developing optimal MANEMO handover algorithms.

Keywords: IP mobility, handover, MANET, network mobility

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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: 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 provide 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: Risdiana, D. Suhendar, S. Pratiwi, W. A. Somantri, T. Saragi

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The effect of partially substitution of magnetic impurity Fe for Cu to the magnetic and transport properties in electron-doped superconducting cuprates of Eu1.85+yCe0.15-yCu1-yFeyO4+α-δ (ECCFO) with y = 0, 0.010, 0.020, and 0.050 has been studied, in order to investigate the mechanism of magnetic and transport properties of ECCFO in normal-state. Magnetic properties are investigated by DC magnetic-susceptibility measurements that carried out at low temperatures down to 2 K using a standard SQUID magnetometer in a magnetic field of 5 Oe on field cooling. Transport properties addressed to electron mobility, are extracted from radius of electron localization calculated from temperature dependence of resistivity. For y = 0, temperature dependence of dc magnetic-susceptibility (χ) indicated the change of magnetic behavior from paramagnetic to diamagnetic below 15 K. Above 15 K, all samples show paramagnetic behavior with the values of magnetic moment in every volume unit increased with increasing y. Electron mobility decreased with increasing y.

Keywords: DC magnetic-susceptibility, electron mobility, Eu1.85+yCe0.15-yCu1-yFeyO4+α-δ, normal state.

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Authors: M. R. Naghavi, M. Maleki, S. F. Tabatabaei

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In order to study floristic and molecular classification of common wild wheat (Triticum boeoticum Boiss.), an analysis was conducted on populations of the Triticum boeoticum collected from different regions of Iran. Considering all floristic compositions of habitats, six floristic groups (syntaxa) within the populations were identified. A high level of variation of T. boeoticum also detected using SSR markers. Our results showed that molecular method confirmed the grouping of floristic method. In other word, the results from our study indicate that floristic classification are still useful, efficient, and economic tools for characterizing the amount and distribution of genetic variation in natural populations of T. boeoticum. Nevertheless, molecular markers appear as useful and complementary techniques for identification and for evaluation of genetic diversity in studied populations.

Keywords: T. boeoticum, diversity, floristic, SSRs.

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Authors: H. Afer, N. Rouag, R. Penelle

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In the Fe-3%Si sheets, grade Hi-B, with AlN and MnS as inhibitors, the Goss grains which abnormally grow do not have a size greater than the average size of the primary matrix. In this heterogeneous microstructure, the size factor is not a required condition for the secondary recrystallization. The onset of the small Goss grain abnormal growth appears to be related to a particular behavior of their grain boundaries, to the local texture and to the distribution of the inhibitors. The presence and the evolution of oriented clusters ensure to the small Goss grains a favorable neighborhood to grow. The modified Monte-Carlo approach, which is applied, considers the local environment of each grain. The grain growth is dependent of its real spatial position; the matrix heterogeneity is then taken into account. The grain growth conditions are considered in the global matrix and in different matrixes corresponding to A component clusters. The grain growth behaviour is considered with introduction of energy only, energy and mobility, energy and mobility and precipitates.

Keywords: Abnormal grain growth, grain boundary energy andmobility, neighbourhood, oriented clusters.

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Authors: Haidar Safa, Hassan Artail, Ahmad Mehio, Hicham Zahr, Ziad Matragi

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The Mobile IP Standard has been developed to support mobility over the Internet. This standard contains several drawbacks as in the cases where packets are routed via sub-optimal paths and significant amount of signaling messages is generated due to the home registration procedure which keeps the network aware of the current location of the mobile nodes. Recently, a dynamic hierarchical mobility management strategy for mobile IP networks (DHMIP) has been proposed to reduce home registrations costs. However, this strategy induces a packet delivery delay and increases the risk of packet loss. In this paper, we propose an enhanced version of the dynamic hierarchical strategy that reduces the packet delivery delay and minimizes the risk of packet loss. Preliminary results obtained from simulations are promising. They show that the enhanced version outperforms the original dynamic hierarchical mobility management strategy version.

Keywords: Location management, Mobile IP (MIP), Home Agent, Foreign Agent.

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Authors: Efendi Zaenudin, Chien-Hung Huang, Ka-Lok Ng

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Essential genes play an important role in the survival of an organism. It has been shown that cancer-associated essential genes are genes necessary for cancer cell proliferation, where these genes are potential therapeutic targets. Also, it was demonstrated that mutations of the cancer-associated essential genes give rise to the resistance of immunotherapy for patients with tumors. In the present study, we focus on studying the biological effects of the essential genes from a network perspective. We hypothesize that one can analyze a biological molecular network by decomposing it into both three-node and four-node digraphs (subgraphs). These network subgraphs encode the regulatory interaction information among the network’s genetic elements. In this study, the frequency of occurrence of the subgraph-associated essential genes in a molecular network was quantified by using the statistical parameter, odds ratio. Biological effects of subgraph-associated essential genes are discussed. In summary, the subgraph approach provides a systematic method for analyzing molecular networks and it can capture useful biological information for biomedical research.

Keywords: Biological molecular networks, essential genes, graph theory, network subgraphs.

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Authors: Grzegorz Sierpiński, Ireneusz Celiński, Marcin Staniek

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The article discusses multimodal mobility in contemporary societies as a main planning and organization issue in the functioning of administrative bodies, a problem which really exists in the space of contemporary cities in terms of shaping modern transport systems. The article presents classification of available resources and initiatives undertaken for developing multimodal mobility. Solutions can be divided into three groups of measures – physical measures in the form of changes of the transport network infrastructure, organizational ones (including transport policy) and information measures. The latter ones include in particular direct support for people travelling in the transport network by providing information about ways of using available means of transport. A special measure contributing to this end is a trip planner. The article compares several selected planners. It includes a short description of the Green Travelling Project, which aims at developing a planner supporting environmentally friendly solutions in terms of transport network operation. The article summarizes preliminary findings of the project.

Keywords: Mobility, modal split, multimodal trip, multimodal platforms, sustainable transport.

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Authors: I-Ling Chang, Jer-An Chen

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The elastic properties and fracture of two-dimensional graphene were calculated purely from the atomic bonding (stretching and bending) based on molecular mechanics method. Considering the representative unit cell of graphene under various loading conditions, the deformations of carbon bonds and the variations of the interlayer distance could be realized numerically under the geometry constraints and minimum energy assumption. In elastic region, it was found that graphene was in-plane isotropic. Meanwhile, the in-plane deformation of the representative unit cell is not uniform along armchair direction due to the discrete and non-uniform distributions of the atoms. The fracture of graphene could be predicted using fracture criteria based on the critical bond length, over which the bond would break. It was noticed that the fracture behavior were directional dependent, which was consistent with molecular dynamics simulation results.

Keywords: Energy minimization, fracture, graphene, molecular mechanics.

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Authors: Jamila Bhar, Ridha Ouni, Kholdoun Torki, Salem Nasri

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To support user mobility for a wireless network new mechanisms are needed and are fundamental, such as paging, location updating, routing, and handover. Also an important key feature is mobile QoS offered by the WATM. Several ATM network protocols should be updated to implement mobility management and to maintain the already ATM QoS over wireless ATM networks. A survey of the various schemes and types of handover is provided. Handover procedure allows guarantee the terminal connection reestablishment when it moves between areas covered by different base stations. It is useful to satisfy user radio link transfer without interrupting a connection. However, failure to offer efficient solutions will result in handover important packet loss, severe delays and degradation of QoS offered to the applications. This paper reviews the requirements, characteristics and open issues of wireless ATM, particularly with regard to handover. It introduces key aspects of WATM and mobility extensions, which are added in the fixed ATM network. We propose a flexible approach for handover management that will minimize the QoS deterioration. Functional entities of this flexible approach are discussed in order to achieve minimum impact on the connection quality when a MT crosses the BS.

Keywords: Handover, HDL synthesis, QoS, Wireless ATM.

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Authors: N. Elgendy, N. Hussein

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The current Syrian crisis has caused unprecedented practices of global mobility. The process of forced eviction and the resettlement of refugees could be seen through the insights of the “new mobilities paradigm”. The mobility of refugees in terms of meaning and practice is a subject that calls for further studies. There is a need for the development of an approach to human mobility to understand a practice that is turning into a phenomenon in the 21^st century. This paper aims at studying, from a qualitative point of view, the process of movement within the six constituents of mobility defined as the first phase of the journey of a refugee. The second phase would include the process of settling in and re-defining the host country as new “home” to refugees. The change in the refugee state of mind and crossing the physical and mental borders from a “foreigner” to a citizen is encouraged by both the governmental policies and the local communities’ efforts to embrace these newcomers. The paper would focus on these policies of social and economic integration. The concept of integration connotes the idea that refugees would enjoy the opportunities, rights and services available to the citizens of the refugee’s new community. So, this paper examines this concept through showcasing the two hosting countries of Canada and Egypt, as they provide two contrasting situations in terms of cultural, geographical, economic and political backgrounds. The analysis would highlight the specific policies defined towards the refugees including the mass communication, media calls, and access to employment. This research is part of a qualitative research project on the process of Urban Mobility practiced by the Syrian Refugees, drawing on conversational interviews with new-settlers who have moved to the different hosting countries, from their home in Syria. It explores these immigrants’ practical and emotional relationships with the process of movement and settlement. It uses the conversational interviews as a tool to document analysis and draw relationships in an attempt to establish an understanding of the factors that contribute to the new-settlers feeling of home and integration within the new community.

Keywords: Mobility, refugees, home, integration.

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Authors: Alexandre Rabaseda, Emelie Seguin, Marc Doumit

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Human mobility exoskeletons have been in development for several years and are becoming increasingly efficient. Unfortunately, user comfort was not always a priority design criterion throughout their development. To further improve this technology, exoskeletons should operate and deliver assistance without causing discomfort to the user. For this, improvements are necessary from an ergonomic point of view. The device’s control method is important when endeavoring to enhance user comfort. Exoskeleton or rehabilitation device controllers use methods of control called interaction controls (admittance and impedance controls). This paper proposes an extended version of an admittance controller to enhance user comfort. The control method used consists of adding an inner loop that is controlled by a proportional-integral-derivative (PID) controller. This allows the interaction force to be kept as close as possible to the desired force trajectory. The force-tracking admittance controller modifies the actuation force of the system in order to follow both the desired motion trajectory and the desired relative force between the user and the exoskeleton.

Keywords: Mobility assistive device, exoskeleton, force-tracking admittance controller, user comfort.

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Authors: Li Yuan, Weizhu Wang, Kean Boon Lee, Haifeng Sun, Susai Lawrence Selvaraj, Shane Todd, Guo-Qiang Lo

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In this work, the physical based device model of AlGaN/GaN high electron mobility transistors (HEMTs) has been established and the corresponding device operation behavior has been investigated also by using Sentaurus TCAD from Synopsys. Advanced AlGaN/GaN hetero-structures with GaN cap layer and AlN spacer have been considered and the GaN cap layer and AlN spacer are found taking important roles on the gate leakage blocking and off-state breakdown voltage enhancement.

Keywords: AlGaN/GaN, HEMT, Physical mechanism, TCAD simulation

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Authors: Zhao Jing, Bai Yongqing, Shi Qiaofang, Zang Yang, Zhang Huaihao

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Advances in software technology enable the computational chemistry to be commonly applied in various research fields, especially in pedagogy. Thus, in order to expand and improve experimental instructions of computational chemistry for undergraduates, we designed an introductory experiment—research on acrylamide molecular structure and physicochemical properties. Initially, students construct molecular models of acrylamide and polyacrylamide in Gaussian and Materials Studio software respectively. Then, the infrared spectral data, atomic charge and molecular orbitals of acrylamide as well as solvation effect of polyacrylamide are calculated to predict their physicochemical performance. At last, rheological experiments are used to validate these predictions. Through the combination of molecular simulation (performed on Gaussian, Materials Studio) with experimental verification (rheology experiment), learners have deeply comprehended the chemical nature of acrylamide and polyacrylamide, achieving good learning outcomes.

Keywords: Upper-division undergraduate, computer-based learning, laboratory instruction, amides, molecular modeling, spectroscopy.

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Authors: A. Ito, S. Okamoto

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We constructed an atomic structure model for a PAN-based carbon fiber containing amorphous structures using molecular dynamics methods. It was found that basic physical properties such as crystallinity, Young’s modulus, and thermal conductivity of our model were nearly identical to those of real carbon fibers. We then obtained the tensile strength of a carbon fiber, which has no macro defects. We finally determined that the limitation of the tensile strength was 19 GPa.

Keywords: Amorphous, carbon fiber, molecular dynamics, tensile strength.

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Authors: E. Golden Julie, E. Sahaya Rose Vigita, S. Tamil Selvi

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Wireless sensor network is vulnerable to a wide range of attacks. Recover secrecy after compromise, to develop technique that can detect intrusions and able to resilient networks that isolates the point(s) of intrusion while maintaining network connectivity for other legitimate users. To define new security metrics to evaluate collaborative intrusion resilience protocol, by leveraging the sensor mobility that allows compromised sensors to recover secure state after compromise. This is obtained with very low overhead and in a fully distributed fashion using extensive simulations support our findings.

Keywords: WSN security, intrusion resilience, compromised sensors, mobility.

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Authors: Guohua Cao, Xu Dong

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X-ray Fluorescence Molecular Imaging (XFMI) holds great promise as a low-cost molecular imaging modality for biomedical applications with high chemical sensitivity. However, for in vivo biomedical applications, a key technical bottleneck is the relatively low chemical sensitivity of XFMI, especially at a reasonably low radiation dose. In laboratory x-ray source based XFMI, one of the main factors that limits the chemical sensitivity of XFMI is the scattered x-rays. We will present our latest findings on improving the chemical sensitivity of XFMI using excitation beam spectrum optimization. XFMI imaging experiments on two mouse-sized phantoms were conducted at three different excitation beam spectra. Our results show that the minimum detectable concentration (MDC) of iodine can be readily increased by five times via excitation spectrum optimization. Findings from this investigation could find use for in vivo pre-clinical small-animal XFMI in the future.

Keywords: Molecular imaging, X-ray fluorescence, chemical sensitivity, X-ray scattering.

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Authors: Keun Woo Lee, Minky Son, Chanin Park, Ayoung Baek

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Certain tRNA synthetases have developed highly accurate molecular machinery to discriminate their cognate amino acids. Those aaRSs achieve their goal via editing reaction in the Connective Polypeptide 1 (CP1). Recently mutagenesis studies have revealed the critical importance of residues in the CP1 domain for editing activity and X-ray structures have shown binding mode of noncognate amino acids in the editing domain. To pursue molecular mechanism for amino acid discrimination, molecular modeling studies were performed. Our results suggest that aaRS bind the noncognate amino acid more tightly than the cognate one. Finally, by comparing binding conformations of the amino acids in three systems, the amino acid binding mode was elucidated and a discrimination mechanism proposed. The results strongly reveal that the conserved threonines are responsible for amino acid discrimination. This is achieved through side chain interactions between T252 and T247/T248 as well as between those threonines and the incoming amino acids.

Keywords: Amino acid discrimination, Binding free energy Leucyl-tRNAsynthetase, Molecular dynamics.

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Authors: Musammat F. Nahar, Anna Roujeinikova

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Bacterial molecular chaperone DnaK plays an essential role in protein folding, stress response and transmembrane targeting of proteins. DnaKs from many bacterial species, including Escherichia coli, Salmonella typhimurium and Haemophilus infleunzae are the molecular targets for the insect-derived antimicrobial peptide pyrrhocoricin. Pyrrhocoricin-like peptides bind in the substrate recognition tunnel. Despite the high degree of crossspecies sequence conservation in the substrate-binding tunnel, some bacteria are not sensitive to pyrrhocoricin. This work addresses the molecular mechanism of resistance of Helicobacter pylori DnaK to pyrrhocoricin. Homology modelling, structural and sequence analysis identify a single aminoacid substitution at the interface between the lid and the β-sandwich subdomains of the DnaK substrate-binding domain as the major determinant for its resistance.

Keywords: Helicobacter pylori, molecular chaperone DnaK, pyrrhocoricin, structural biology.

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Authors: Dyah Titisari Widyastuti

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Rail-station area development that is based on the concept of TOD (Transit Oriented Development) is principally oriented to pedestrian accessibility for daily mobility. The aim of this research is elaborating how far the existing physical elements of a rail-station district could facilitate pedestrian mobility and establish a pedestrian friendly district toward implementation of a TOD concept. This research was conducted through some steps: (i) mapping the rail-station area pedestrian sidewalk and pedestrian network as well as activity nodes and transit nodes, (ii) assessing the level of pedestrian sidewalk connectivity joining trip origin and destination. The research area coverage in this case is limited to walking distance of the rail station (around 500 meters or 10-15 minutes walking). The findings of this research on the current condition of the street and pedestrian sidewalk network and connectivity, show good preference for the foot modal share (more than 50%) is achieved. Nevertheless, it depends on the distance from the trip origin to destination.

Keywords: Accessibility of daily mobility, pedestrian friendly district, rail-station district, Transit Oriented Development.

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Authors: Salem El-tohami Ashoor

Abstract:

A novel new vanadium (IV) complexes incorporating the chelating diamido cyclopentadienyl {ArN(CH₂)₃NAr)}^2-((ηⁿ-Cp)Cp)} (Ar = 2,6-Prⁱ₂C₆H₃)(Cp = C₅H₅ and n = 1,2,3,4 and 5) have been studied with calculation of the properties of species involved in various of cyclopentadienyl reaction. These were carried out under investigation of density functional theory (DFT) calculation, and comparing together. Other methods, explicitly including electron correlation, are necessary for more accurate calculations; MB3LYP (Becke) (Lee–Yang–Parr) level of theory often being used to obtain more exact results. These complexes were estimated of electronic energy for molecular system, because it accounts for all electron correlation interactions.

The optimised of [V(ArN(CH₂)₃NAr)₂Cl(η⁵-Cp)] (Ar = 2,6-Prⁱ₂C₆H₃ and Cp= C₅H₅) was found to be thermally more stable than others of vanadium cyclopentadienyl. In the meantime the complex [V(ArN(CH₂)₃NAr)₂Cl(η¹-Cp)] (Ar = 2,6-Prⁱ₂C₆H₃ and Cp= C₅H₅) which is showed a low thermal stability in case of the just one carbon of cyclopentadienyl can be insertion with vanadium metal centre. By using Dewar-Chatt-Duncanson model, as a basis of the molecular orbital (MO) analysis and showed the highest occupied molecular orbital (HOMO) and lowest occupied molecular orbital LUMO.

Keywords: Vanadium(IV) cyclopentadienyl complexes, DFT, MO, HOMO, LUMO.

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Authors: S. Kulsri, M. Jaroensutasinee, K. Jaroensutasinee

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We developed a method based on quasi-molecular modelling to simulate the fall of water drops on horizontally smooth and rough surfaces. Each quasi-molecule was a group of particles that interacted in a fashion entirely analogous to classical Newtonian molecular interactions. When a falling water droplet was simulated at low impact velocity on both smooth and rough surfaces, the droplets moved periodically (i.e. the droplets moved up and down for a certain period, finally they stopped moving and reached a steady state), spreading and recoiling without splash or break-up. Spreading rates of falling water droplets increased rapidly as time increased until the spreading rate reached its steady state at time t ~ 0.25 s for rough surface and t ~ 0.40 s for smooth surface. The droplet height above both surfaces decreased as time increased, remained constant after the droplet diameter attained a maximum value and reached its steady state at time t ~ 0.4 s. However, rough surface had higher spreading rates of falling water droplets and lower height on the surface than smooth one.

Keywords: Quasi-molecular modelling, particle modelling, molecular aggregate approach.

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Authors: N. Reehana, A. Parveez Ahamed, D. Mubarak Ali, A. Suresh, R. Arvind Kumar, N. Thajuddin

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Cyanobacteria play a vital role in the production of phycobiliproteins that includes phycocyanin and phycoerythrin pigments. Phycocyanin and related phycobiliproteins have wide variety of application that is used in the food, biotechnology and cosmetic industry because of their color, fluorescent and antioxidant properties. The present study is focused to understand the pigment at molecular level in the Cyanobacteria Oscillatoria terebriformis NTRI05 and Oscillatoria foreaui NTRI06. After extraction of genomic DNA, the amplification of C-Phycocyanin gene was done with the suitable primer PCβF and PCαR and the sequencing was performed. Structural and Phylogenetic analysis was attained using the sequence to develop a molecular model.

Keywords: Cyanobacteria, C-Phycocyanin gene, Phylogenetic analysis, Structural analysis.

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Authors: H. Omrani, P. Gerber

Abstract:

Success is a European project that will implement several clean transport offers in three European cities and evaluate the environmental impacts. The goal of these measures is to improve urban mobility or the displacement of residents inside cities. For e.g. park and ride, electric vehicles, hybrid bus and bike sharing etc. A list of 28 criteria and 60 measures has been established for evaluation of these transport projects. The evaluation criteria can be grouped into: Transport, environment, social, economic and fuel consumption. This article proposes a decision support system based that encapsulates a hybrid approach based on fuzzy logic, multicriteria analysis and belief theory for the evaluation of impacts of urban mobility solutions. A web-based tool called DeSSIA (Decision Support System for Impacts Assessment) has been developed that treats complex data. The tool has several functionalities starting from data integration (import of data), evaluation of projects and finishes by graphical display of results. The tool development is based on the concept of MVC (Model, View, and Controller). The MVC is a conception model adapted to the creation of software's which impose separation between data, their treatment and presentation. Effort is laid on the ergonomic aspects of the application. It has codes compatible with the latest norms (XHTML, CSS) and has been validated by W3C (World Wide Web Consortium). The main ergonomic aspect focuses on the usability of the application, ease of learning and adoption. By the usage of technologies such as AJAX (XML and Java Script asynchrones), the application is more rapid and convivial. The positive points of our approach are that it treats heterogeneous data (qualitative, quantitative) from various information sources (human experts, survey, sensors, model etc.).

Keywords: Decision support tool, hybrid approach, urban mobility.

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