Search results for: special molecular configuration of thorium di-iodide ThI₂

Authors: Neha Kanodia, M. Kamil

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Properties of mono layers of Pluronic F127 at air/water interface have been investigated by using Langmuir trough method. Pluronic F127 is a triblock copolymer of poly (ethyleneoxide) (PEO groups)– poly (propylene oxide) (PO groups)–poly(ethylene oxide) (PEO groups). Surface pressure versus mean molecular area isotherms is studied. The isotherm of the mono layer showed the characteristics of a pancake-to-brush transition upon compression of the mono layer. The effect of adding surfactant (SDS) to polymer and the effect of increasing loading on polymer was also studied. The effect of repeated compression and expansion cycle (or hysteresis curve) is investigated to know about stability of the film formed. Static elasticity of mono layer gives information about molecular arrangement, phase structure and phase transition.

Keywords: surface-pressure, mean molecular area isotherms, hysteresis, static elasticity

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Authors: T. Dubayova

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Slovak, as well as foreign authors, believe that the influence of non-cognitive factors on a student's academic success or failure is unquestionable. The aim of this paper is to establish a link between the mental vulnerability and coping strategies used by 4^th grade elementary school students in dealing with stressful situations and their academic performance, which was used as a simple quantitative indicator of academic success. The research sample consists of 320 students representing the standard population and 60 students with special education needs (SEN), who were assessed by the Strengths and Difficulties Questionnaire (SDQ) by their teachers and the Children’s Coping Strategies Checklist (CCSC-R1) filled in by themselves. Students with SEN recorded an extraordinarily high frequency of mental vulnerability (34.5 %) than students representing the standard population (7 %). The poorest academic performance of students with SEN was associated with the avoidance behavior displayed during stressful situations. Students of the standard population did not demonstrate this association. Students with SEN are more likely to display mental health problems than students of the standard population. This may be caused by the accumulation of and frequent exposure to situations that they perceive as stressful.

Keywords: coping, mental vulnerability, pupil with special education needs, school performance, school success

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Authors: Hassan Nour, Nouh Mounadi, Oussama Abchir, Belaidi Salah, Samir Chtita

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Cholinesterase enzymes are biological catalysts essential for the transformation of acetylcholine, which is a neurotransmitter implicated in memory and learning, into acetic acid and choline, altering the neurotransmission process in Alzheimer’s disease patients. Therefore, inhibition of cholinesterase enzymes is a relevant strategy for the symptomatic treatment of Alzheimer’s disease. The current investigation aims to explore potential cholinesterase (ChE) inhibitors through a comprehensive computational approach. Forty-nine phytoconstituents extracted from Cannabis sativa L. were in-silico screened using molecular docking and pharmacokinetic and toxicological analysis to evaluate their possible inhibitory effect on the cholinesterase enzymes. Two phytoconstituents belonging to cannabinoid derivatives were revealed to be promising candidates for Alzheimer's therapy by acting as cholinesterase inhibitors. They have exhibited high binding affinities towards the cholinesterase enzymes and showed their ability to interact with key residues involved in cholinesterase enzymatic activity. In addition, they presented good ADMET profiles allowing them to be promising oral drug candidates. Furthermore, molecular dynamics (MD) simulations were executed to explore their interaction stability under mimetic biological conditions and thus support our findings. To corroborate the docking results, the binding free energy corresponding to the more stable ligand-ChE complexes was re-estimated by applying the MM-PBSA method. MD and MM-PBSA studies affirmed that the ligand-ChE recognition is a spontaneous reaction leading to stable complexes. The conducted investigations have led to great findings that would strongly guide the pharmaceutical industries toward the rational development of potent anti-Alzheimer agents.

Keywords: Alzheimer’s disease, molecular docking, Cannabis sativa L., cholinesterase inhibitors, molecular dynamics, ADMET, MM-PBSA

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Authors: Ofelia A. Damag

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The study was focused on the development and assessment of the illustrated language activities of the 1996 Edition of the Portage Guide to Early Education. It determined the extent of appropriateness, applicability, time efficiency and aesthetics of the illustrated language activities to be used as instructional material not only by teachers, but parents and caregivers as well. The eclectic research design was applied in this study using qualitative and quantitative methods. To determine the applicability and time efficiency of the study, a try out was done. Since the eclectic research design was used, it made use of a researcher-made survey questionnaire and focus group discussion. Analysis of the data was done through weighted mean and ANOVA. The respondents of the study were representatives of Special Education (SPED) teachers, caregivers and parents of a special-needs child, particularly with difficulties in learning basic language skills. The results of the study show that a large number of respondents are SPED teachers and caregivers and are mostly college graduates. Many of them have earned units towards Master’s studies. Moreover, a majority of the respondents have not attended seminars or in-service training in early intervention for them to be more competent in the area of specialization. It is concluded that the illustrated language activities under review in this study are appropriate, applicable, time efficient and aesthetic for use as a tool in teaching. The recommendations are focused on the advocacy for SPED teachers, caregivers and parents of special-needs children to be more consistent in the implementation of the new instructional materials as an aid in an intervention program.

Keywords: illustrated language activities, inclusion, portage guide to early education, special educational needs

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Authors: J. Alvarez, J. Pimienta, R. Sarmiento

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Diode lasers working in free mode present different shifting and broadening determined by external factors such as temperature, current or mechanical vibrations, and they are not more useful in applications such as spectroscopy, metrology, and cooling of atoms, among others. Different configurations can reduce the spectral width of a laser; one of the most effective is to extend the optical resonator of the laser diode and use optical feedback either with the help of a partially reflective mirror or with a diffraction grating; this latter configuration is not only allowed to reduce the spectral width of the laser line but also to coarsely adjust its working wavelength, within a wide range typically ~ 10nm by slightly varying the angle of the diffraction grating. Two settings are commonly used for this purpose, the Littrow configuration and the Littmann Metcalf. In this paper, we present the design, construction, and characterization of a compact extended laser cavity in Littrow configuration. The designed cavity is compact and was machined on an aluminum block using computer numerical control (CNC); it has a mass of only 380 g. The design was tested on laser diodes with different wavelengths, 650nm, 780nm, and 795 nm, but can be equally efficient at other wavelengths. This report details the results obtained from the extended cavity working at a wavelength of 780 nm, with an output power of around 35mW and a line width of less than 1Mhz. The cavity was used to observe the spectrum of the corresponding Rubidium D2 line. By modulating the current and with the help of phase detection techniques, a dispersion signal with an excellent signal-to-noise ratio was generated that allowed the stabilization of the laser to a transition of the hyperfine structure of Rubidium with an integral proportional controller (PI) circuit made with precision operational amplifiers.

Keywords: Littrow, Littman-Metcalf, line width, laser stabilization, hyperfine structure

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Authors: W. P. Hu, J. V. Kumar, Jeffrey J. P. Tsai

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The inhibition of SH2 domain regulated protein-protein interactions is an attractive target for developing an effective chemotherapeutic approach in the treatment of disease. Molecular simulation is a useful tool for developing new drugs and for studying molecular recognition. In this study, we searched potential drug compounds for the inhibition of SH2 domain by performing structural similarity search in PubChem Compound Database. A total of 37 compounds were screened from the database, and then we used the LibDock docking program to evaluate the inhibition effect. The best three compounds (AP22408, CID 71463546 and CID 9917321) were chosen for MD simulations after the LibDock docking. Our results show that the compound CID 9917321 can produce a more stable protein-ligand complex compared to other two currently known inhibitors of Src SH2 domain. The compound CID 9917321 may be useful for the inhibition of SH2 domain based on these computational results. Subsequently experiments are needed to verify the effect of compound CID 9917321 on the SH2 domain in the future studies.

Keywords: nonpeptide inhibitor, Src SH2 domain, LibDock, molecular dynamics simulation

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Authors: Rozhgar A. Khailany, Mehri Igci, Emine Bayraktar, Sakip Erturhan, Metin Karakok, Ahmet Arslan

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Kidney cancer is the most lethal urological cancer accounting for 3% of adult malignancies. VHL, a tumor-suppressor gene, is best known to be associated with renal cell carcinoma (RCC). The VHL functions as negative regulator of hypoxia inducible factors. Recent sequencing efforts have identified several novel frequent mutations of histone modifying and chromatin remodeling genes in ccRCC (clear cell RCC) including PBRM1 and SETD2. The PBRM1 gene encodes the BAF180 protein, which involved in transcriptional activation and repression of selected genes. SETD2 encodes a histone methyltransferase, which may play a role in suppressing tumor development. In this study, RNAs of 30 paired tumor and normal samples that were grouped according to the types of kidney cancer and clinical characteristics of patients, including gender and average age were examined by RT-PCR, SSCP and sequencing techniques. VHL, PBRM1 and SETD2 expressions were relatively down-regulated. However, statistically no significance was found (Wilcoxon signed rank test, p > 0.05). Interestingly, no mutation was observed on the contrary of previous studies. Understanding the molecular mechanisms involved in the pathogenesis of RCC has aided the development of molecular-targeted drugs for kidney cancer. Further analysis is required to identify the responsible genes rather than VHL, PBRM1 and SETD2 in kidney cancer.

Keywords: kidney cancer, molecular biomarker, expression analysis, mutation screening

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Authors: Ibrahim Watad, Ibrahim Abdulhalim

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Conventional spectroscopic surface plasmon resonance (SPR) sensors are widely used, both in fundamental research and environmental monitoring as well as healthcare diagnostics. However, they still lack the low limit of detection (LOD) and there still a place for improvement. SPR conventional sensors are based on the detection of a dip in the reflectivity spectrum which is relatively wide. To improve the performance of these sensors, many techniques and methods proposed either to reduce the width of the dip or to increase the sensitivity. Together with that, profiting from the sharp jump in the phase spectrum under SPR, several works suggested the extraction of the phase of the reflected wave. However, existing phase measurement setups are in general more complicated compared to the conventional setups, require more stability and are very sensitive to external vibrations and noises. In this study, a simple polarimetric technique for phase extraction under SPR is presented, followed by a theoretical error analysis and an experimental verification. The advantages of the proposed technique upon existing techniques will be elaborated, together with conclusions regarding the best polarimetric function, and its corresponding optimal metal layer range of thicknesses to use under the conventional Kretschmann-Raether configuration.

Keywords: plasmonics, polarimetry, thin films, optical sensors

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Authors: Alok Shiomurti Tripathi, Ajay Kumar Timiri, Papiya Mitra Mazumder, Anil Chandewar

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The present study evaluates the possible drug interaction between glimepiride (GLIM) and sildenafil citrate (SIL) in streptozotocin (STZ) induced in diabetic nephropathic (DN) animals and also postulates the possible mechanism of interaction by molecular modeling studies. Diabetic nephropathy was induced by single dose of STZ (60 mg/kg, ip) and confirms it by assessing the blood and urine biochemical parameters on 28th day of its induction. Selected DN animals were used for the drug interaction between GLIM (0.5mg/kg, p.o.) and SIL (2.5 mg/kg, p.o.) after 29th and 70th day of protocol. Drug interaction were assessed by evaluating the plasma drug concentration using HPLC-UV and also determine the change in the biochemical parameter in blood and urine. Mechanism of the interaction was postulated by molecular modeling study using Maestro module of Schrodinger software. DN was confirmed as there was significant alteration in the blood and urine biochemical parameter in STZ treated groups. The concentration of SIL increased significantly (p<0.001) in rat plasma when co administered with GLIM after 70th day of protocol. Molecular modelling study revealed few important interactions with rat serum albumin and CYP2C9.GLIM has strong hydrophobic interaction with binding site residues of rat serum albumin compared to SIL. Whereas, for CYP2C9, GLIM has strong hydrogen bond with polar contacts and hydrophobic interactions than SIL. Present study concludes that bioavailability of SIL increases when co-administered chronically with GLIM in the management of DN animals and mechanism has been supported by molecular modeling studies.

Keywords: diabetic nephropathy, glimepiride, sildenafil citrate, pharmacokinetics, homology modeling, schrodinger

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Authors: Nahush Modak, Meena Pangarkar, Anand Pathak, Ankita Tamhane

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Background: Breast cancer is the prominent cause of cancer and mortality among women. This study was done to show the statistical analysis of a cohort of over 250 patients detected with breast cancer diagnosed by oncologists using Immunohistochemistry (IHC). IHC was performed by using ER; PR; HER2; Ki-67 antibodies. Materials and methods: Formalin fixed Paraffin embedded tissue samples were obtained by surgical manner and standard protocol was followed for fixation, grossing, tissue processing, embedding, cutting and IHC. The Ventana Benchmark XT machine was used for automated IHC of the samples. Antibodies used were supplied by F. Hoffmann-La Roche Ltd. Statistical analysis was performed by using SPSS for windows. Statistical tests performed were chi-squared test and Correlation tests with p<.01. The raw data was collected and provided by National Cancer Insitute, Jamtha, India. Result: Luminal B was the most prevailing molecular subtype of Breast cancer at our institute. Chi squared test of homogeneity was performed to find equality in distribution and Luminal B was the most prevalent molecular subtype. The worse prognostic indicator for breast cancer depends upon expression of Ki-67 and her2 protein in cancerous cells. Our study was done at p <.01 and significant dependence was observed. There exists no dependence of age on molecular subtype of breast cancer. Similarly, age is an independent variable while considering Ki-67 expression. Chi square test performed on Human epidermal growth factor receptor 2 (HER2) statuses of patients and strong dependence was observed in percentage of Ki-67 expression and Her2 (+/-) character which shows that, value of Ki depends upon Her2 expression in cancerous cells (p<.01). Surprisingly, dependence was observed in case of Ki-67 and Pr, at p <.01. This shows that Progesterone receptor proteins (PR) are over-expressed when there is an elevation in expression of Ki-67 protein. Conclusion: We conclude from that Luminal B is the most prevalent molecular subtype at National Cancer Institute, Jamtha, India. There was found no significant correlation between age and Ki-67 expression in any molecular subtype. And no dependence or correlation exists between patients’ age and molecular subtype. We also found that, when the diagnosis is Luminal A, out of the cohort of 257 patients, no patient shows >14% Ki-67 value. Statistically, extremely significant values were observed for dependence of PR+Her2- and PR-Her2+ scores on Ki-67 expression. (p<.01). Her2 is an important prognostic factor in breast cancer. Chi squared test for Her2 and Ki-67 shows that the expression of Ki depends upon Her2 statuses. Moreover, Ki-67 cannot be used as a standalone prognostic factor for determining breast cancer.

Keywords: breast cancer molecular subtypes , correlation, immunohistochemistry, Ki-67 and HR, statistical analysis

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Authors: Boualem Mekimah, Abderraouf Messai, Abdelkrim Belhedri

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Dielectric substrates have an important attention in the fabrication of microstrip patch antennas. The effects of the uniaxial anisotropy and the loss tangent on resonant frequencies of microstrip patches consist of two perfectly conducting rectangular patches in stacked and offset configuration, embedded in a bilayer medium containing isotropic or uniaxial anisotropic materials. The Green’s functions are discussed in detail and numerical results are validated by comparing the computed results with previously published data. The numerical results show, that the uniaxial anisotropy has more effects on resonant frequencies according to the optical axis. However, the loss tangent of dielectric substrates has almost no effect on resonant frequencies, but it strongly affects the imaginary parts of the resonant frequencies of the antenna. The dielectric constant has no effect on the separation in terms of frequencies.

Keywords: resonant frequencies, loss tangent, microstrip patches, stacked, anisotropic materials, optical axis

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Authors: Humara Bano, Nyla Anjum

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Disability in any form has great impact not only for the person facing it but also for its family members too. This effect may be so severe that may lead to mal adjustment of any member of the family in society as well. This impact has also been multiplied due to negative attitudes of the society, unawareness about the needs of special needs and no legislation for the parents of children with special needs. As a result not only the separations among the parents have been reported but also the normal siblings in the home are also badly affected in their daily lives. The situation is more challenging when more than one child with disability is present in the family. The main objectives of this paper are to unfold the relationship of variety of disabilities (hearing, visual or physical impairment, mental retardation, speech impairment) in i) developing depression in home setting, ii) social exclusion, iii) anxiety and aggression and iv) development of insecure feelings among family members of the persons with disabilities, as well as, v) to identify coping strategies to manage the special needs by family members too. To reach on conclusion about fifty families (having any sort of disability in their homes) have been interviewed on basis of convenient sampling. Correlation, ANOVA and different analysis have been used to identify the relationship of disability in developing depression among family members in line of above mentioned problems. Results revealed that depression due to disability among families is a common phenomenon and adversely have affected their lives in daily routines as well as in following their life achievements. Coping with the situation and recommending various remedies by parents is the positive reflection of this study too that can help to families in managing their mental health.

Keywords: depression, anxiety and aggression, social exclusion, parents of children with special needs

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Authors: Sajee A. Gamage, Champa J. Wijesinghe, Patricia Burtner, Ananda R. Wickremasinghe

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Background: Teachers working in the context of special education have an enormous responsibility of enhancing performance skills of children in their classroom settings. Fine Motor Skills (FMS) are essential functional skills for children to gain independence in Activities of Daily Living. Children with Down Syndrome (DS) are predisposed to specific challenges due to deficits in FMS. This study is aimed to determine the teachers’ experience on improving FMS of children with DS in the context of special education of Southern Province, Sri Lanka. Methodology: A cross-sectional study was conducted among all consenting eligible teachers (n=147) working in the context of special education in government schools of Southern Province of Sri Lanka. A self-administered questionnaire was developed based on literature and expert opinion to assess teachers’ experience regarding deficits of FMS, limitations of classroom activity performance and barriers to improve FMS of children with DS. Results: Approximately 93% of the teachers were females with a mean age ( ± SD) of 43.1 ( ± 10.1) years. Thirty percent of the teachers had training in special educationand 83% had children with DS in their classrooms. Major deficits of FMS reported were deficits in grasping (n=116; 79%), in-hand manipulation (n=103; 70%) and bilateral hand use (n=99; 67.3%). Paperwork (n=70; 47.6%), painting (n=58; 39.5%), scissor work (n=50; 34.0%), pencil use for writing (n=45; 30.6%) and use of tools in the classroom (n=41; 27.9%) were identified as major classroom performance limitations of children with DS. Parental factors (n=67; 45.6%), disease specific characteristics (n=58; 39.5%) and classroom factors (n=36; 24.5%), were identified as major barriers to improve FMS in the classroom setting. Lack of resources and standard tools, social stigma and late school admission were also identified as barriers to FMS training. Eighty nine percent of the teachers informed that training fine motor activities in a special education classroom was more successful than work with normal classroom setting. Conclusion: Major areas of FMS deficits were grasping, in-hand manipulation and bilateral hand use; classroom performance limitations included paperwork, painting and scissor work of children with DS. Teachers recommended regular practice of fine motor activities according to individual need. Further research is required to design a culturally specific FMS assessment tool and intervention methods to improve FMS of children with DS in Sri Lanka.

Keywords: classroom activities, Down syndrome, experience, fine motor skills, special education, teachers

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Authors: Rizwan H. Khan, Saima Nusrat

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Despite the fact that amyloid associated neurodegenerative diseases and non-neuropathic systemic amyloidosis have allured the research endeavors, as no curative drugs have been proclaimed up till now except for symptomatic cure. Therapeutic compounds which can diminish or disaggregate such toxic oligomers and fibrillar species have been examined and more are on its way. In the present study, we had reported an extensive biophysical, microscopic and computational study, revealing that L-3, 4-dihydroxyphenylalanine (L-Dopa) possess undeniable potency to inhibit heat induced human lysozyme (HL) amyloid fibrillation and also retain the fibril disaggregating potential. L-Dopa interferes in the amyloid fibrillogenesis process by interacting hydrophobically and also by forming hydrogen bonds with the amino acid residues found in amyloid fibril forming prone region of HL as elucidated by molecular docking results. L-Dopa also disaggregates the mature amyloid fibrils into some unorganised species. Thus, L-Dopa and related compounds can work as a promising inhibitor for the therapeutic advancement prospective against systemic amyloidosis.

Keywords: amyloids, disaggregation, human lysozyme, molecular docking

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Authors: Jungho Moon, Myunggon Yoon

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This paper presents an implementation of a configurable UART-to-Ethernet converter using an ARM-based 32-bit microcontroller as well as a dedicated configuration program running on a PC for configuring the operating parameters of the converter. The program was written in Python. Various parameters pertaining to the operation of the converter can be modified by the configuration program through the Ethernet interface of the converter. The converter supports 3 representative asynchronous serial communication protocols, RS-232, RS-422, and RS-485 and supports 3 network modes, TCP/IP server, TCP/IP client, and UDP client. The TCP/IP and UDP protocols were implemented on the microcontroller using an open source TCP/IP protocol stack called lwIP (A lightweight TCP/IP) and FreeRTOS, a free real-time operating system for embedded systems. Due to the use of a real-time operating system, the firmware of the converter was implemented as a multi-thread application and as a result becomes more modular and easier to develop. The converter can provide a seamless bridge between a serial port and an Ethernet port, thereby allowing existing legacy apparatuses with no Ethernet connectivity to communicate using the Ethernet protocol.

Keywords: converter, embedded systems, ethernet, lwIP, UART

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Authors: Dhivya Balakrishnan, Dhamodharan Shanmugam

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Multilevel converters offer high power capability, associated with lower output harmonics and lower commutation losses. Their main disadvantage is their complexity requiring a great number of power devices and passive components, and a rather complex control circuitry. This paper proposes a single-phase seven-level inverter for grid connected PV systems, With a novel pulse width-modulated (PWM) control scheme. Three reference signals that are identical to each other with an offset that is equivalent to the amplitude of the triangular carrier signal were used to generate the PWM signals. The inverter is capable of producing seven levels of output-voltage levels from the dc supply voltage. This paper proposes a new multilevel inverter topology using an H-bridge output stage with two bidirectional auxiliary switches. The new topology produces a significant reduction in the number of power devices and capacitors required to implement a multilevel output using the asymmetric cascade configuration.

Keywords: asymmetric cascade configuration, H-Bridge, multilevel inverter, Pulse Width Modulation (PWM)

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Authors: Cemre Polat, Dogan B. Saydam, Mustafa Soyler, Coskun Ozalp

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In this study, the flow structure was investigated by particle imaging velocimetry (PIV) method at Re = 26000 for two different rectangular cylinders placed perpendicular and parallel to the flow direction. After obtaining streamwise and spanwise velocity data, average vorticity, streamlines, velocity magnitude, turbulence kinetic energy, root mean square of streamwise and spanwise velocity fluctuations are calculated, and critical points of flow structure are explained. As a result of the study, it was seen that the vertical configuration has less effect on the flow structure in the back region of the body compared to the horizontal configuration. When the streamwise velocity component is examined in both configurations, it is seen that the negative velocity component is stronger on the long sides compared to the short sides. It has been observed that the vertically positioned cylinder expands the flow separation point compared to the horizontally positioned cylinder; also the vertical cylinder creates an increase in turbulence kinetic energy compared to the horizontal cylinder.

Keywords: bluff body, flow characteristics, PIV, rectangular cylinder

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Authors: Shokofeh Ebrtahimi

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Let G be the chemical graph of a molecule. The matrix D = [dij ] is called the detour matrix of G, if dij is the length of longest path between atoms i and j. The sum of all entries above the main diagonal of D is called the detour index of G.Chemical graph theory is the topology branch of mathematical chemistry which applies graph theory to mathematical modelling of chemical phenomena.[1] The pioneers of the chemical graph theory are Alexandru Balaban, Ante Graovac, Ivan Gutman, Haruo Hosoya, Milan Randić and Nenad TrinajstićLet G be the chemical graph of a molecule. The matrix D = [dij ] is called the detour matrix of G, if dij is the length of longest path between atoms i and j. The sum of all entries above the main diagonal of D is called the detour index of G. In this paper, a new program for computing the detour index of molecular graphs of nanotubes by heptagons is determineded. Some Conjectures about detour index of Molecular graphs of nanotubes is included.

Keywords: chemical graph, detour matrix, Detour index, carbon nanotube

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Authors: Nancy Daly

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Migrant youth who have experienced traumatic events in their home countries or in their passage to the United States may require interventions or formal services to support varying levels and types of needs. The manner in which such youth are engaged and evaluated, as well as the framework of evaluation, can impact their educational services and placement. Evidenced-based trauma-informed practices that engage and support migrant youth serve as an important bridge to stabilization; however, ensuring long-term growth may require a range of integrated services, including special education and mental health services. Special education evaluations which consider the eligibility of Emotional Disturbance for migrant youth must carefully weigh issues of mental health needs against the exclusionary criteria of lack of access to education, limited language skills, as well as other environmental factors. Case studies of recently arrived migrant youth reveal both commonalities and differences in types and levels of need which underscores the importance of adept evaluation and case management to ensure the provision of services that support growth and resiliency.

Keywords: migrant youth, trauma-informed care, mental health services, special education

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Authors: A. Didaoui, N. Benhalima, M. Elkeurti, A. Chouaih, F. Hamzaoui

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The monomer and dimer structures of the title molecule have been obtained from density functional theory (DFT) B3LYP method with 6-31G (d,p) as basis set calculations. The optimized geometrical parameters obtained by B3LYP/6-31G (d,p) method show good agreement with xperimental X-ray data. The polarizability and first order hyperpolarizabilty of the title molecule were calculated and interpreted. the intermolecular N–H•••O hydrogen bonds are discussed in dimer structure of the molecule. The vibrational wave numbers and their assignments were examined theoretically using the Gaussian 03 set of quantum chemistry codes. The predicted frontier molecular orbital energies at B3LYP/6-31G(d,p) method set show that charge transfer occurs within the molecule. The frontier molecular orbital calculations clearly show the inverse relationship of HOMO–LUMO gap with the total static hyperpolarizability. The results also show that N-(2-Methylphenyl)-2-nitrobenzenesulfonamide molecule may have nonlinear optical (NLO) comportment with non-zero values.

Keywords: DFT, Gaussian 03, NLO, N-(2-Methylphenyl)-2-nitrobenzenesulfonamide

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Authors: N. Khelloul, N. Benhalima, A. Chouaih, F. Hamzaoui

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The monomer and dimer structures of the title molecule have been obtained from density functional theory (DFT) B3LYP method with 6-31G (d,p) as basis set calculations. The optimized geometrical parameters obtained by B3LYP/6-31G (d,p) method shows good agreement with experimental X-ray data. The polarizability and first order hyperpolarizabilty of the title molecule were calculated and interpreted. The intermolecular N–H•••O hydrogen bonds are discussed in dimer structure of the molecule. The vibrational wave numbers and their assignments were examined theoretically using the Gaussian 09 set of quantum chemistry codes. The predicted frontier molecular orbital energies at B3LYP/6-31G(d,p) method set show that charge transfer occurs within the molecule. The frontier molecular orbital calculations clearly show the inverse relationship of HOMO–LUMO gap with the total static hyperpolarizability. The results also show that 2-Chloro-N-(2-methylphenyl) benzamide 2 molecule may have nonlinear optical (NLO) comportment with non-zero values.

Keywords: DFT, HOMO, LUMO, NLO

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Authors: Jana Pichova, Lubos Hes, Vladimir Bajzik

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Protective clothing is designed to keep a wearer save in hazardous conditions or enable perform short time working operation without being injured or feeling discomfort. Firefighters or other related workers are exposed to abnormal heat which can be conductive, convective or radiant type. Their garment is proposed to resist this conditions and prevent burn injuries or dead of human. However thermal comfort of firefighter exposed to high heat source have not been studied yet. Thermal resistance is the best representative parameter of thermal comfort. In this study a new method of testing of thermal resistance of special clothing exposed to high radiation heat source was designed. This method simulates human body wearing single or multi-layered garment which is exposed to radiative heat. Setup of this method enables measuring of radiative heat flow in time without effect of convection. The new testing method is verified on chosen group of textiles for firefighters.

Keywords: protective clothing, radiative heat, thermal comfort of firefighters, thermal resistance of special garments

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Authors: Martynova Alina, Lyubov Buzoleva

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Streptococcus pneumoniae is the causative agent of pneumonias and meningitids throught all the world. Having high genetic diversity, this microorganism can cause different clinical forms of pneumococcal infections and microbiologically it is really difficult diagnosed by routine methods. Also, epidemiological surveillance requires more developed methods of molecular typing because the recent method of serotyping doesn't allow to distinguish invasive and non-invasive isolates properly. Non-coding genome of bacteria seems to be the interesting source for seeking of highly distinguishable markers to discriminate the subspecies of such a variable bacteria as Streptococcus pneumoniae. Technically, we proposed scheme of discrimination of S.pneumoniae strains with amplification of non-coding region (SP_1932) with the following restriction with 2 types of enzymes of Alu1 and Mn1. Aim: This research aimed to compare different methods of typing and their application for molecular epidemiology purposes. Methods: we analyzed population of 100 strains of S.pneumoniae isolated from different patients by different molecular epidemiology methods such as pulse-field gel electophoresis (PFGE), restriction polymorphism analysis (RFLP) and multilolocus sequence typing (MLST), and all of them were compared with classic typing method as serotyping. The discriminative power was estimated with Simpson Index (SI). Results: We revealed that the most discriminative typing method is RFLP (SI=0,97, there were distinguished 42 genotypes).PFGE was slightly less discriminative (SI=0,95, we identified 35 genotypes). MLST is still the best reference method (SI=1.0). Classic method of serotyping showed quite weak discriminative power (SI=0,93, 24 genotypes). In addition, sensivity of RFLP was 100%, specificity was 97,09%. Conclusion: the most appropriate method for routine epidemiology surveillance is RFLP with non-coding region of Streptococcsu pneumoniae, then PFGE, though in some cases these results should be obligatory confirmed by MLST.

Keywords: molecular epidemiology typing, non-coding genome, Streptococcus pneumoniae, MLST

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Authors: Kushakov Kholmurodjon, Muhammadjonov Akbarshox

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This present paper is devoted to a system of second-order nonlinear differential equations with a special right-hand side, exactly, the linear part and a third-order polynomial of a special form. It is shown that for some relations between the parameters, there is a second-order curve in which trajectories leaving the points of this curve remain in the same place. Thus, the curve is invariant with respect to the given system. Moreover, this system is invariant under a non-degenerate linear transformation of variables. The form of this curve, depending on the relations between the parameters and the eigenvalues of the matrix, is proved. All solutions of this system of differential equations are shown analytically.

Keywords: dynamic system, ellipse, hyperbola, Hess system, polar coordinate system

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Authors: Ewelina Nowak, Anna Wisla-Swider, Gohar Khachatryan, Krzysztof Danel

Abstract:

Complexes of ionic liquids with different heterocyclic-rings were synthesized by ion exchange reactions with pure salmon DNA. Ionic liquids (ILs) like 1-hexyl-3-methylimidazolium chloride, 1-butyl-4-methylpyridinium chloride and 1-ethyl-1-methylpyrrolidinium bromide were used. The ILs were built into helical state and confirmed by IR spectrometric techniques. Patterns of UV-Vis, photoluminescence, IR, and CD spectra indicated inclusion of small molecules into DNA structure. Molecular weight and radii of gyrations values of ILs-DNA complexes chains were established by HPSEC–MALLS–RI method. Modification DNA with 1-ethyl-1-methylpyrrolidinium bromide gives more uniform material and leads to elimination of high molecular weight chains. Thus, the incorporation DNA double helical structure with both 1-hexyl-3-methylimidazolium chloride and 1-butyl-4-methylpyridinium chloride exhibited higher molecular weight values. Scanning electron microscopy images indicate formation of nanofibre structures in all DNA complexes. Fluorescence depends strongly on the environment in which the chromophores are inserted and simultaneously on the molecular interactions with the biopolymer matrix. The most intensive emission was observed for DNA-imidazole ring complex. Decrease in intensity UV-Vis peak absorption is a consequence of a reduction in the spatial order of polynucleotide strands and provides different π–π stacking structure. Changes in optical properties confirmed by spectroscopy methods make DNA-ILs complexes potential biosensor applications.

Keywords: biopolymers, biosensors, cationic surfactant, DNA, DNA-gels

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Authors: S. Di Benedetto, M. P. Di Donato, A. Rispoli, S. Cardone, J. Riehmer, J. Steelant, L. Vecchione

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Thanks to a coordinated funding by the European Space Agency (ESA) and the European Commission (EC) within the 7th framework program, the High-Speed Experimental Fly Vehicles – International (HEXAFLY-INT) project is aimed at the flight validation of hypersonics technologies enabling future trans-atmospheric flights. The project, which is currently involving partners from Europe, Russian Federation and Australia operating under ESA/ESTEC coordination, will achieve the goal of designing, manufacturing, assembling and flight testing an unpowered high speed vehicle in a glider configuration by 2018. The main technical challenges of the project are specifically related to the design of the vehicle gliding configuration and to the complexity of integrating breakthrough technologies with standard aeronautical technologies, e.g. high temperature protection system and airframe cold structures. Also, the sonic boom impact, which is one of the environmental challenges of the high speed flight, will be assessed. This paper provides a comprehensive and detailed update on all the current projects activities carried out to date on both the vehicle and mission design.

Keywords: design, flight testing, HEXAFLY-INT, hypersonics

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Authors: Amir Zeb, Shailima Rampogu, Minky Son, Ayoung Baek, Sang H. Yoon, Keun W. Lee

Abstract:

Neurotoxic insults activate calpain, which in turn produces truncated p25 from p35. p25 forms hyperactivated Cdk5/p25 complex, and thereby induces severe neuropathological aberrations including hyperphosphorylated tau, neuroinflammation, apoptosis, and neuronal death. Inhibition of Cdk5/p25 complex alleviates aberrant phosphorylation of tau to mitigate AD pathology. PHA-793887 and Roscovitine have been investigated as selective inhibitors of Cdk5/p25 with IC50 values 5nM and 160nM, respectively, but their mechanistic studies remain unknown. Herein, computational simulations have explored the binding mode and interaction mechanism of PHA-793887 and Roscovitine with Cdk5/p25. Docking results suggested that PHA-793887 and Rsocovitine have occupied the ATP-binding site of Cdk5 and obtained highest docking (GOLD) score of 66.54 and 84.03, respectively. Furthermore, molecular dynamics (MD) simulation demonstrated that PHA-793887 and Roscovitine established stable RMSD of 1.09 Å and 1.48 Å with Cdk5/p25, respectively. Profiling of polar interactions suggested that each inhibitor formed hydrogen bonds (H-bond) with catalytic residues of Cdk5 and could remain stable throughout the molecular dynamics simulation. Additionally, binding free energy calculation by molecular mechanics/Poisson–Boltzmann surface area (MM/PBSA) suggested that PHA-793887 and Roscovitine had lowest binding free energies of -150.05 kJ/mol and -113.14 kJ/mol, respectively with Cdk5/p25. Free energy decomposition demonstrated that polar energy by H-bond between the Glu81 of Cdk5 and PHA-793887 is the essential factor to make PHA-793887 highly selective towards Cdk5/p25. Overall, this study provided substantial evidences to explore mechanistic interactions of the selective inhibitors of Cdk5/p25 and could be used as fundamental considerations in the development of structure-based selective inhibitors of Cdk5/p25.

Keywords: Cdk5/p25 inhibition, molecular modeling of Cdk5/p25, PHA-793887 and roscovitine, selective inhibition of Cdk5/p25

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Authors: Vega Erdiana Dwi Fransiska, Abyan Rai Fauzan Machmudin

Abstract:

Particularly, space configuration zoning is the very first juncture of a complete space configuration and region planning. Zoning is aimed to define discrete knowledge based on a local wisdom. Ancient predecessor scientifically study the sign of natural disaster towards ethnography approach by operating this knowledge. There are three main functions of space zoning, which are control function, guidance function, and additional function. The control function refers to an instrument for development control and as one of the essentials in controlling land use. Hence, the guidance function indicates as guidance for proposing operational planning and technical development or land usage. Any additional function is useful as a supplementary for region or province planning details. This phase likewise accredits to define boundary in an open space based on geographical appearance. Informant who is categorized as an elder lives in earthquake prone area, to be precise the area is the surrounding of Mount Krakatau. The collected data is one of method for analyzed with thematic model. Later on, it will be verified. In space zoning, long-range distance sensor is applied to determine visualization of the area, which will be zoned before the step of survey to validate the data. The data, which is obtained from long-range distance sensor and site survey, will be overlaid using GIS Platform. Comparing the knowledge based on a local wisdom that is well known by elderly in that area, some of it is relevant to the research, while the others are not. Based on the site survey, the interpretation of a long-range distance sensor, and determining space zoning by considering various aspects resulted in the pattern map of space zoning. This map can be integrated with disaster mitigation affected by volcano eruption.

Keywords: elderly, GIS platform, local wisdom, space zoning

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Authors: Fouzia Perveen, Rumana Qureshi

Abstract:

The presently studied twelve anticancer drugs are the cytotoxic agents which inhibit the replication of DNA and activity of enzymes involved in DNA replication namely topoisomerase-II, polymerase and helicase and have shown remarkable anticancer activity in clinical trials. In this study, we performed molecular docking studies of twelve antitumor drugs against DNA and DNA enzymes in the presence and absence of ascorbic acid (AA) and developed the quantitative structure-activity relationship (QSAR) model for anticancer activity screening. A number of electronic and steric descriptors were calculated using MOE software package. QSAR was established showing a correlation of binding strength with various physicochemical descriptors. Out of these twelve, eight cytotoxic drugs were tested on Non-Small Cell Lung Cancer cell lines (H-157 and H-1299) in the absence and presence of ascorbic acid and experimental IC50 values were calculated. From the docking studies, binding constants were calculated indicating the strength of drug-DNA and drug-enzyme complex formation and it was correlated to the IC50 values (both experimental and theoretical). These results can offer useful references for directing the molecular design of DNA enzyme inhibitor with improved anticancer activity.

Keywords: ascorbic acid, binding constant, cytotoxic agents, cell culture, DNA, DNA enzymes, molecular docking

Procedia PDF Downloads 401

Authors: A. Shaygani, R. Saifi, M. S. Saidi, M. Sani

Abstract:

Particle size distribution, the most important characteristics of aerosols, is obtained through electrical characterization techniques. The dynamics of charged nano-particles under the influence of electric field in electrical mobility spectrometer (EMS) reveals the size distribution of these particles. The accuracy of this measurement is influenced by flow conditions, geometry, electric field and particle charging process, therefore by the transfer function (transfer matrix) of the instrument. In this work, a wire-cylinder corona charger was designed and the combined field-diffusion charging process of injected poly-disperse aerosol particles was numerically simulated as a prerequisite for the study of a multi-channel EMS. The result, a cloud of particles with non-uniform charge distribution, was introduced to the EMS. The flow pattern and electric field in the EMS were simulated using computational fluid dynamics (CFD) to obtain particle trajectories in the device and therefore to calculate the reported signal by each electrometer. According to the output signals (resulted from bombardment of particles and transferring their charges as currents), we proposed a modification to the size of detecting rings (which are connected to electrometers) in order to evaluate particle size distributions more accurately. Based on the capability of the system to transfer information contents about size distribution of the injected particles, we proposed a benchmark for the assessment of optimality of the design. This method applies the concept of Von Neumann entropy and borrows the definition of entropy from information theory (Shannon entropy) to measure optimality. Entropy, according to the Shannon entropy, is the ''average amount of information contained in an event, sample or character extracted from a data stream''. Evaluating the responses (signals) which were obtained via various configurations of detecting rings, the best configuration which gave the best predictions about the size distributions of injected particles, was the modified configuration. It was also the one that had the maximum amount of entropy. A reasonable consistency was also observed between the accuracy of the predictions and the entropy content of each configuration. In this method, entropy is extracted from the transfer matrix of the instrument for each configuration. Ultimately, various clouds of particles were introduced to the simulations and predicted size distributions were compared to the exact size distributions.

Keywords: aerosol nano-particle, CFD, electrical mobility spectrometer, von neumann entropy

Procedia PDF Downloads 313