Search results for: plasma-assisted molecular beam epitaxy

Authors: Jiahui Song

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The use of high-intensity, nanosecond electric pulses has been a recent development in biomedical. High-intensity (∼100 kV/cm), nanosecond duration-pulsed electric fields have been shown to induce cellular electroporation. This will lead to an increase in transmembrane conductivity and diffusive permeability. These effects will also alter the electrical potential across the membrane. The applications include electrically triggered intracellular calcium release, shrinkage of tumors, and temporary blockage of the action potential in nerves. In this research, the dynamics of pore formation with the presence of an externally applied electric field is studied on the basis of molecular dynamics (MD) simulations using the GROMACS package. MD simulations show pore formation occurs for a pulse with the amplitude of 0.5V/nm at 1ns at temperature 316°K. Also increasing temperatures facilitate pore formation. When the temperature is increased to 323°K, pore forms at 0.75ns with the pulse amplitude of 0.5V/nm. For statistical significance, a total of eight MD simulations are carried out with different starting molecular velocities for each simulation. Also, actual experimental observations are compared against MD simulation results.

Keywords: molecular dynamics, high-intensity, nanosecond, electroporation

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Authors: Yeo Kyeong Lee, Hae Won Min, Ji Yeon Kang, Hee Sun Kim, Yeong Soo Shin

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Fire incidents have been steadily increased over the last year according to national emergency management agency of South Korea. Even though most of the fire incidents with property damage have been occurred in building, rehabilitation has not been properly done with consideration of structure safety. Therefore, this study aims at evaluating rehabilitation effects on fire damaged normal strength concrete beams through experiments and finite element analyses. For the experiments, reinforced concrete beams were fabricated having designed concrete strength of 21 MPa. Two different cover thicknesses were used as 40 mm and 50 mm. After cured, the fabricated beams were heated for 1hour or 2hours according to ISO-834 standard time-temperature curve. Rehabilitation was done by removing the damaged part of cover thickness and filling polymeric mortar into the removed part. Both fire damaged beams and rehabilitated beams were tested with four point loading system to observe structural behaviors and the rehabilitation effect. To verify the experiment, finite element (FE) models for structural analysis were generated using commercial software ABAQUS 6.10-3. For the rehabilitated beam models, integrated temperature-structural analyses were performed in advance to obtain geometries of the fire damaged beams. In addition to the fire damaged beam models, rehabilitated part was added with material properties of polymeric mortar. Three dimensional continuum brick elements were used for both temperature and structural analyses. The same loading and boundary conditions as experiments were implemented to the rehabilitated beam models and non-linear geometrical analyses were performed. Test results showed that maximum loads of the rehabilitated beams were 8~10% higher than those of the non-rehabilitated beams and even 1~6 % higher than those of the non-fire damaged beam. Stiffness of the rehabilitated beams were also larger than that of non-rehabilitated beams but smaller than that of the non-fire damaged beams. In addition, predicted structural behaviors from the analyses also showed good rehabilitation effect and the predicted load-deflection curves were similar to the experimental results. From this study, both experiments and analytical results demonstrated good rehabilitation effect on the fire damaged normal strength concrete beams. For the further, the proposed analytical method can be used to predict structural behaviors of rehabilitated and fire damaged concrete beams accurately without suffering from time and cost consuming experimental process.

Keywords: fire, normal strength concrete, rehabilitation, reinforced concrete beam

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Authors: Emma K. Sales, Nilda G. Butardo

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The project was undertaken to determine the effects of modified tissue culture protocols e.g. age of culture and hormone levels (2,4-D) in generating somaclonal variation. Moreover, the utility of molecular markers (SSR and MSAP) in sorting off types/somaclones were investigated. Results show that somaclonal variation is in effect due to prolonged subculture and high 2,4-D concentration. The resultant variation was observed to be due to high level of methylation events specifically cytosine methylation either at the internal or external cytosine and was identified by methylation sensitive amplification polymorphism (MSAP). Simple sequence repeats (SSR) on the other hand, was able to associate a marker to a trait of interest. These therefore, show that molecular markers can be an important tool in sorting out variation/mutants at an early stage.

Keywords: methylation, MSAP, somaclones, SSR, subculture, 2, 4-D

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Authors: Maryam Hasanali, Syed Mohammad Mojtabaei, Iman Hajirasouliha, G. Charles Clifton, James B. P. Lim

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Cold-formed steel (CFS) elements are increasingly being used as main load-bearing components in the modern construction industry, including low- to mid-rise buildings. In typical multi-storey buildings, CFS structural members act as beam-column elements since they are exposed to combined axial compression and bending actions, both in moment-resisting frames and stud wall systems. Current design specifications, including the American Iron and Steel Institute (AISI S100) and the Australian/New Zealand Standard (AS/NZS 4600), neglect the beneficial effects of warping-restrained boundary conditions in the design of beam-column elements. Furthermore, while a non-linear relationship governs the interaction of axial compression and bending, the combined effect of these actions is taken into account through a simplified linear expression combining pure axial and flexural strengths. This paper aims to evaluate the reliability of the well-known Direct Strength Method (DSM) as well as design proposals found in the literature to provide a better understanding of the efficiency of the code-prescribed linear interaction equation in the strength predictions of CFS beam columns and the effects of warping-restrained boundary conditions on their behavior. To this end, the experimentally validated finite element (FE) models of CFS elements under compression and bending were developed in ABAQUS software, which accounts for both non-linear material properties and geometric imperfections. The validated models were then used for a comprehensive parametric study containing 270 FE models, covering a wide range of key design parameters, such as length (i.e., 0.5, 1.5, and 3 m), thickness (i.e., 1, 2, and 4 mm) and cross-sectional dimensions under ten different load eccentricity levels. The results of this parametric study demonstrated that using the DSM led to the most conservative strength predictions for beam-column members by up to 55%, depending on the element’s length and thickness. This can be sourced by the errors associated with (i) the absence of warping-restrained boundary condition effects, (ii) equations for the calculations of buckling loads, and (iii) the linear interaction equation. While the influence of warping restraint is generally less than 6%, the code suggested interaction equation led to an average error of 4% to 22%, based on the element lengths. This paper highlights the need to provide more reliable design solutions for CFS beam-column elements for practical design purposes.

Keywords: beam-columns, cold-formed steel, finite element model, interaction equation, warping-restrained boundary conditions

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Authors: Z. Bayat

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A quantitative structure–property relationship (QSPR) study was performed to develop models those relate the structures of 65 Kovats retention index (RI) of adamantane derivatives. Molecular descriptors derived solely from 3D structures of the molecular compounds. The usefulness of the quantum chemical descriptors, calculated at the level of the DFT theories using 6-311+G** basis set for QSAR study of adamantane derivatives was examined. The use of descriptors calculated only from molecular structure eliminates the need to experimental determination of properties for use in the correlation and allows for the estimation of RI for molecules not yet synthesized. The prediction results are in good agreement with the experimental value. A multi-parametric equation containing maximum Four descriptors at B3LYP/6-31+G** method with good statistical qualities (R2train=0.913, Ftrain=97.67, R2test=0.770, Ftest=3.21, Q2LOO=0.895, R2adj=0.904, Q2LGO=0.844) was obtained by Multiple Linear Regression using stepwise method.

Keywords: DFT, adamantane, QSAR, Kovat

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Authors: Jongho Park, Taekyun Kim, Jungbhin You, Sungnam Hong, Sun-Kyu Park

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Due to the aging of bridges, increasing of maintenance costs and decreasing of structural safety is occurred. The steel corrosion of reinforced concrete bridge is the most common problem and this phenomenon is accelerating due to abnormal weather and increasing CO₂ concentration due to climate change. To solve these problems, composite members using textile have been studied. A textile reinforced concrete can reduce carbon emissions by reduced concrete and without steel bars, so a lot of structural behavior studies are needed. Therefore, in this study, textile reinforced concrete beam was made and flexural test was performed. Also, the change of flexural strength according to the prestressing was conducted. As a result, flexural strength of TRC with prestressing was increased compared and flexural behavior was shown as reinforced concrete.

Keywords: AR-glass, flexural strength, prestressing, textile reinforced concrete

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Authors: Isao Tomita

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Power characteristics are obtained for laser beams of near-infrared and terahertz wavelengths when produced by difference-frequency generation with a quasi-phase-matched (QPM) waveguide made of gallium phosphide (GaP). A refractive-index change of the QPM GaP waveguide is included in computations with Sellmeier’s formula for varying input wavelengths, where optical loss is also included. Although the output power decreases with decreasing photon energy as the beam wavelength changes from near-infrared to terahertz wavelengths, the beam generation with such greatly different wavelengths, which is not achievable with an ordinary laser diode without the replacement of semiconductor material with a different bandgap one, can be made with the same semiconductor (GaP) by changing the QPM period, where a way of changing the period is provided.

Keywords: difference-frequency generation, gallium phosphide, quasi-phase-matching, waveguide

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Authors: Ehsan Mohseni

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The aim of this thesis is to provide numerical analyses of reinforced concrete beams-column joints with/without CFRP (Carbon Fiber Reinforced Polymer) in order to achieve a better understanding of the behaviour of strengthened beamcolumn joints. A comprehensive literature survey prior to this study revealed that published studies are limited to a handful only; the results are inconclusive and some are even contradictory. Therefore in order to improve on this situation, following that review, a numerical study was designed and performed as presented in this thesis. For the numerical study, dimensions, end supports, and characteristics of the beam and column models were the same as those chosen in an experimental investigation performed previously where ten beamcolumn joint were tested tofailure. Finite element analysis is a useful tool in cases where analytical methods are not capable of solving the problem due to the complexities associated with the problem. The cyclic behaviour of FRP strengthened reinforced concrete beam-columns joints is such a case. Interaction of steel (longitudinal and stirrups), concrete and FRP, yielding of steel bars and stirrups, cracking of concrete, the redistribution of stresses as some elements unload due to crushing or yielding and the confinement of concrete due to the presence of FRP are some of the issues that introduce the complexities into the problem.Numerical solutions, however, can provide further in formation about the behaviour in lieu of the costly experiments or complex closed form solutions. This thesis presents the results of a numerical study on beam-column joints subjected to cyclic loads that are strengthened with CFRP wraps or strrips in a variety of configurations. The analyses are performed by Abaqus finite element program and are calibrated with the experiments. A range of issues in beam-column joints including the cracking load, the ultimate load, lateral load-displacement curves of joints, are investigated.The numerical results for different configurations of strengthening are compared. Finally, the computed numerical results are compared with those obtained from experiments. the cracking load, the ultimate load, lateral load-displacement curves obtained from numerical analysis for all joints were in very good agreement with the corresponding experimental ones.The results obtained from the numerical analysis in most cases implies that this method is conservative and therefore can be used in design applications with confidence.

Keywords: numerical analysis, strengthening, CFRP, reinforced concrete joints

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Authors: Seyyed Feisal Asbaghian Namin, Reza Pilafkan, Mahmood Kaffash Irzarahimi

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TThis paper considers vibration of single-layered graphene sheets using molecular dynamics (MD) and nonlocal elasticity theory. Based on the MD simulations, Large-scale Atomic/Molecular Massively Parallel Simulator (LAMMPS), an open source software, is used to obtain fundamental frequencies. On the other hand, governing equations are derived using nonlocal elasticity and first order shear deformation theory (FSDT) and solved using generalized differential quadrature method (GDQ). The small-scale effect is applied in governing equations of motion by nonlocal parameter. The effect of different side lengths, boundary conditions and nonlocal parameter are inspected for aforementioned methods. Results are obtained from MD simulations is compared with those of the nonlocal elasticity theory to calculate appropriate values for the nonlocal parameter. The nonlocal parameter value is suggested for graphene sheets with various boundary conditions. Furthermore, it is shown that the nonlocal elasticity approach using classical plate theory (CLPT) assumptions overestimates the natural frequencies.

Keywords: graphene sheets, molecular dynamics simulations, fundamental frequencies, nonlocal elasticity theory, nonlocal parameter

Procedia PDF Downloads 518

Authors: M. Rahimnejad, B. Vahidi, B. Ebrahimi Hoseinzadeh, F. Yazdian, P. Motamed Fath, R. Jamjah

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In this study, we developed and simulated nano-drug delivery systems efficacy in compare to free drug prescription. Computational models can be utilized to accelerate experimental steps and control the experiments high cost. Molecular dynamics simulation (MDS), in particular NAMD was utilized to better understand the anti-cancer drug interaction with cell membrane model. Paclitaxel (PTX) and dipalmitoylphosphatidylcholine (DPPC) were selected for the drug molecule and as a natural phospholipid nanocarrier, respectively. This work focused on two important interaction parameters between molecules in terms of center of mass (COM) and van der Waals interaction energy. Furthermore, we compared the simulation results of the PTX interaction with the cell membrane and the interaction of DPPC as a nanocarrier loaded by the drug with the cell membrane. The molecular dynamic analysis resulted in low energy between the nanocarrier and the cell membrane as well as significant decrease of COM amount in the nanocarrier and the cell membrane system during the interaction. Thus, the drug vehicle showed notably better interaction with the cell membrane in compared to free drug interaction with the cell membrane.

Keywords: anti-cancer drug, center of mass, interaction energy, molecular dynamics simulation, nanocarrier

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Authors: Xiaobai Li, Li Li, Yujin Hu, Weiming Deng, Zhe Ding

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A size-dependent Euler–Bernoulli beam model, which accounts for nonlocal stress field, strain gradient field and higher order inertia force field, is derived based on the nonlocal strain gradient theory considering velocity gradient effect. The governing equations and boundary conditions are derived both in dimensional and dimensionless form by employed the Hamilton principle. The analytical solutions based on different continuum theories are compared. The effect of higher order inertia terms is extremely significant in high frequency range. It is found that there exists an asymptotic frequency for the proposed beam model, while for the nonlocal strain gradient theory the solutions diverge. The effect of strain gradient field in thickness direction is significant in low frequencies domain and it cannot be neglected when the material strain length scale parameter is considerable with beam thickness. The influence of each of three size effect parameters on the natural frequencies are investigated. The natural frequencies increase with the increasing material strain gradient length scale parameter or decreasing velocity gradient length scale parameter and nonlocal parameter.

Keywords: Euler-Bernoulli Beams, free vibration, higher order inertia, Nonlocal Strain Gradient Theory, velocity gradient

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Authors: Nandini B. Nagaraju, Punya D. Gowda, S. Aishwarya, Benjamin Rohit

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This paper attempts to understand the structural behavior of non-prismatic channel beams subjected to bending through finite element (FE) analysis. The present study aims at shedding some light on how tapered channel beams behave by studying the effect of taper ratio on structural behavior. As a weight reduction is always desired in aerospace structures beams are tapered in order to obtain highest structural efficiency. FE analysis has been performed to study the effect of taper ratio on linear deflection, lateral torsional buckling, non-linear parameters, stresses and dynamic parameters. Taper ratio tends to affect the mechanics of tapered beams innocuously and adversely. Consequently, it becomes important to understand and document the mechanics of channel tapered beams. Channel beams generally have low torsional rigidity due to the off-shear loading. The effect of loading type and location of applied load have been studied for flange taper, web taper and symmetric taper for different conditions. Among these, as the taper ratio is increased, the torsional angular deflection increases but begins to decrease when the beam is web tapered and symmetrically tapered for a mid web loaded beam. But when loaded through the shear center, an increase in the torsional angular deflection can be observed with increase in taper ratio. It should be considered which parameter is tapered to obtain the highest efficiency.

Keywords: channel beams, tapered beams, lateral torsional bucking, shear centre

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Authors: Viet-Hung Truong, Seung-Eock Kim

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This paper presents a robust software package for practical advanced analysis of space steel framed structures. The pre- and post-processors of the presented software package are coded in the C++ programming language while the solver is written by using the FORTRAN programming language. A user-friendly graphical interface of the presented software is developed to facilitate the modeling process and result interpretation of the problem. The solver employs the stability functions for capturing the second-order effects to minimize modeling and computational time. Both the plastic-hinge and fiber-hinge beam-column elements are available in the presented software. The generalized displacement control method is adopted to solve the nonlinear equilibrium equations.

Keywords: advanced analysis, beam-column, fiber-hinge, plastic hinge, steel frame

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Authors: Ashwini V. Chavan, Sukhanand S. Bhosale

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Challenges of weak soil subgrade are often resolved either by stabilization or reinforcing it. However, it is also practiced to reinforce the granular fill to improve the load-settlement behavior of over weak soil strata. The inclusion of reinforcement in the engineered granular fill provided a new impetus for the development of enhanced Soil-Structure Interaction (SSI) models, also known as mechanical foundation models or lumped parameter models. Several researchers have been working in this direction to understand the mechanism of granular fill-reinforcement interaction and the response of weak soil under the application of load. These models have been developed by extending available SSI models such as the Winkler Model, Pasternak Model, Hetenyi Model, Kerr Model etc., and are helpful to visualize the load-settlement behavior of a physical system through 1-D and 2-D analysis considering beam and plate resting on the foundation respectively. Based on the literature survey, these models are categorized as ‘Reinforced Pasternak Model,’ ‘Double Beam Model,’ ‘Reinforced Timoshenko Beam Model,’ and ‘Reinforced Kerr Model.’ The present work reviews the past 30+ years of research in the field of SSI models for reinforced foundation systems, presenting the conceptual development of these models systematically and discussing their limitations. Special efforts are taken to tabulate the parameters and their significance in the load-settlement analysis, which may be helpful in future studies for the comparison and enhancement of results and findings of physical models.

Keywords: geosynthetics, mathematical modeling, reinforced foundation, soil-structure interaction, ground improvement, soft soil

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Authors: Muhammet Baldan, Emel Timuçin

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Generally, absorption and bioavailability increase if solubility increases; therefore, it is crucial to predict them in drug discovery applications. Molecular descriptors and Molecular properties are traditionally used for the prediction of water solubility. There are various key descriptors that are used for this purpose, namely Drogan Descriptors, Morgan Descriptors, Maccs keys, etc., and each has different prediction capabilities with differentiating successes between different data sets. Another source for the prediction of solubility is structural features; they are commonly used for the prediction of solubility. However, there are little to no studies that combine three or more properties or descriptors for prediction to produce a more powerful prediction model. Unlike available models, we used a combination of those features in a random forest machine learning model for improved solubility prediction to better predict and, therefore, contribute to drug discovery systems.

Keywords: solubility, random forest, molecular descriptors, maccs keys

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Authors: Shahriar Shahbazpanahi, Alaleh Kamgar

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So far, the conventional experimental and theoretical analysis in fracture mechanics have been applied to study concrete flexural- cracked beams, which are strengthened using fiber reinforced polymer (FRP) composite sheets. However, there is still little knowledge about the shear capacity of a side face FRP- strengthened shear-cracked beam. A numerical analysis is herein presented to model the fracture mechanics of a four-point RC beam, with two inclined initial notch on the supports, which is strengthened with side face FRP sheets. In the present study, the shear crack is forced to conduct by using an initial notch in supports. The ABAQUS software is used to model crack propagation by conventional cohesive elements. It is observed that the FRP sheets play important roles in preventing the propagation of shear cracks.

Keywords: crack, FRP, shear, strengthening

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Authors: Fatima M. Jadu, Asmaa A. Alzahrani, Maha A. Almutairi, Salma O. Al-Amoudi, Mawya A. Khafaji

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Introduction: Estimating the potential radiation risk for a widely used imaging technique such as cone beam CT (CBCT) is crucial. The aim of this study was to examine the effect of varying two CBCT technical factors, the voxel size (VOX) and the Field-of-View (FOV) centralization, on the radiation dose. Methodology: The head and neck slices of a RANDO® man phantom (Alderson Research Laboratories) were used with nanoDot™ OSLD dosimeters to measure the absorbed radiation dose at 25 predetermined sites. Imaging was done using the i-CAT® (Imaging Science International, Hatfield, PA, USA) CBCT unit. The VOX was changed for every three cycles of exposures from 0.2mm to 0.3mm and then 0.4mm. Then the FOV was centered on the maxilla and mandible alternatively while holding all other factors constant. Finally, the effective radiation dose was calculated for each view and voxel setting. Results: The effective radiation dose was greatest when the smallest VOX was chosen. When the FOV was centered on the maxilla, the highest radiation doses were recorded in the eyes and parotid glands. While on the mandible, the highest radiation doses were recorded in the sublingual and submandibular glands. Conclusion: Minor variations in the CBCT exposure factors significantly affect the effective radiation dose and thus the radiation risk to the patient. Therefore, extreme care must be taken when choosing these parameters especially for vulnerable patients such as children.

Keywords: CBCT, cone beam CT, effective dose, field of view, mandible, maxilla, resolution, voxel

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Authors: Ncoza Dlova, Tivani Mashamba-Thompson

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Garcinia livingstonei (Clusiaceae) extracts, morelloflavone- 7″- sulphate and sargaol were shown to be effective against hyper-pigmentation through inhibition of tyrosinase enzyme, in vitro . The aim of this study is to elucidate the structural mechanism through which morelloflavone- 7″- sulphate and sargaol binds human tyrosinase. Implementing a homology model to construct a tyrosinase model using the crystal structure of a functional unit from Octopus hemocyanin (PDB: 1JS8) as a reference template enabled us to create a human tyrosinase model. Molecular dynamics and binding free energy calculations were optimized to enable molecular dynamics simulation of the copper dependent inhibitors. Results show the importance of the hydrogen bond formation morelloflavone- 7″- sulphate and sargaol between compound and active site residues. Both complexes demonstrated the metallic coordination between compound and arginine residue as well as copper ions within the active site. The comprehensive molecular insight gained from this study should be vital in understanding the binding mechanism morelloflavone- 7″- sulphate and sargaol. Moreover, these results will assist in the design of novel of metal ion dependent enzyme inhibitors as potential anti-hyper-pigmentation disorder therapies.

Keywords: hyper-pigmentation disorders, dyschromia African skin, morelloflavone- 7″- sulphate, sagoal

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Authors: Mouna Baassi, Mohamed Moussaoui, Hatim Soufi, Sanchaita RajkhowaI, Ashwani Sharma, Subrata Sinha, Said Belaaouad

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Human Immunodeficiency Virus type 1 protease (HIV-1 PR) is one of the most challenging targets of antiretroviral therapy used in the treatment of AIDS-infected people. The performance of protease inhibitors (PIs) is limited by the development of protease mutations that can promote resistance to the treatment. The current study was carried out using statistics and bioinformatics tools. A series of thirty-three compounds with known enzymatic inhibitory activities against HIV-1 protease was used in this paper to build a mathematical model relating the structure to the biological activity. These compounds were designed by software; their descriptors were computed using various tools, such as Gaussian, Chem3D, ChemSketch and MarvinSketch. Computational methods generated the best model based on its statistical parameters. The model’s applicability domain (AD) was elaborated. Furthermore, one compound has been proposed as efficient against HIV-1 protease with comparable biological activity to the existing ones; this drug candidate was evaluated using ADMET properties and Lipinski’s rule. Molecular Docking performed on Wild Type and Mutant Type HIV-1 proteases allowed the investigation of the interaction types displayed between the proteases and the ligands, Darunavir (DRV) and the new drug (ND). Molecular dynamics simulation was also used in order to investigate the complexes’ stability, allowing a comparative study of the performance of both ligands (DRV & ND). Our study suggested that the new molecule showed comparable results to that of Darunavir and may be used for further experimental studies. Our study may also be used as a pipeline to search and design new potential inhibitors of HIV-1 proteases.

Keywords: QSAR, ADMET properties, molecular docking, molecular dynamics simulation.

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

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Aqueous suspensions of DNA were illuminated with linearly polarized visible light and ultraviolet for 5, 15, 20 and 40 h. In order to check the nature of modification, DNA interactions were characterized by FTIR spectroscopy. For each illuminated sample, weight average molecular weight and hydrodynamic radius were measured by high pressure size exclusion chromatography. Resulting optical changes for illuminated DNA were investigated using UV-Vis spectra and photoluminescent. Optical properties show potential application in sensors based on modified DNA. Then selected DNA-surfactant complexes were illuminated with electromagnetic radiation for 5h. Molecular structure, optical characteristic were examinated for obtained complexes. Illumination led to changes of complexes physicochemical properties as compared with native DNA. Observed changes were induced by rearrangement of the molecular structure of DNA chains.

Keywords: biopolymers, deoxyribonucleic acid, ionic liquids, linearly polarized visible light, ultraviolet

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Authors: F. S. Irwansyah, I. Farida, Y. Maulana

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Studying chemistry requires the ability to understand three levels of understanding in the form of macroscopic, submicroscopic and symbolic, but the lack of emphasis on the submicroscopic level leads to the understanding of chemical concepts becoming incomplete, due to the limitations of the tools capable of providing visualization of submicroscopic concepts. The purpose of this study describes the stages of making augmented reality learning media on the concept of molecular geometry and analyze the feasibility test result of augmented reality learning media on the concept of molecular geometry. This research uses Research and Development (R & D) method which produces a product of AR learning media on molecular geometry concept and test the effectiveness of the product. Research stages include concept analysis and learning indicators, design development, validation, feasibility, and limited testing. The stages of validation and limited trial are aimed to get feedback in the form of assessment, suggestion and improvement on learning aspect, material substance aspect, visual communication aspect and software engineering aspects and media feasibility in terms of media creation purpose to be used in learning. The results of the overall feasibility test obtained r-calculation 0,7-0,9 with the interpretation of high feasibility value, whereas the result of limited trial got the percentage of eligibility with the average value equal to 70,83-92,5%. This percentage indicates that AR's learning media product on the concept of molecular geometry, deserves to be used as a learning resource.

Keywords: android, augmented reality, chemical learning, geometry

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Authors: Abdul Majid, Alia Jabeen, Nimra Zulifqar

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The inorganic molecular crystal (IMCs) due to their unusual structure has grabbed a lot of attention due to anisotropy in crystal structure. The IMCs consist of the molecular structures joined together via weak forces. Therefore, a difference between the bonding between the inter-cage and intra-cage interactions exists. To look closely at the bonding and interactions, we investigated interactions between two cages of Sb2O3 structure. The interactions were characterized via Extended Transition State-Natural Orbital for Chemical Valence-method (ETS-NOCV), Natural Bond Orbitals (NBO) and Quantum Theory of Atoms in Molecules (QTAIM). The results revealed strong intra-cage covalent bonding while weak van der Waals (vdWs) interactions along inter-cages exits. This structure cannot be termed as layered material although they have anisotropy in bonding and presence of weak vdWs interactions but its bulk is termed as inorganic layered clusters. This is due to the fact that the free standing sheet/films with these materials are not possible. This type of structures may be the most feasible to be used for the system to deal with high pressures and stress bearing materials.

Keywords: inorganic molecular crystals, density functional theory, cages, interactions

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Authors: Jungkyun Im

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Nonsteroidal anti-inflammatory drugs (NSAIDs) are effective for relieving pain and reducing inflammation. They are nonselective inhibitors of two isoforms of COX, cyclooxygenase-1 (COX-1) and cyclooxygenase-2 (COX-2), and thereby inhibiting the production of hormone-like lipid compounds such as, prostaglandins and thromboxanes which cause inflammation, pain, fever, platelet aggregation, etc. In addition, recently there are many research articles reporting the neuroprotective effect of NSAIDs in neurodegenerative diseases, such as Alzheimer’s disease (AD) and Parkinson’s disease (PD). However, the clinical use of NSAIDs in these diseases is limited by low brain distribution. Therefore, in order to assist the in-depth investigation on the pharmaceutical mechanism of flurbiprofen in neuroprotection and to make flurbiprofen a more potent drug to prevent or alleviate neurodegenerative diseases, delivery of flurbiprofen to brain should be effective and sufficient amount of flurbiprofen must penetrate the BBB thus gaining access into the patient’s brain. We have recently developed several types of guanidine-rich molecular carriers with high molecular weights and good water solubility that readily cross the blood-brain barrier (BBB) and display efficient distributions in the mouse brain. The G8 (having eight guanidine groups) molecular carrier based on D-sorbitol was found to be very effective in delivering anticancer drugs to a mouse brain. In the present study, employing the same molecular carrier, we prepared the flurbiprofen conjugate and studied its BBB permeation by mouse tissue distribution study. Flurbiprofen was attached to a molecular carrier with a fluorescein probe and multiple terminal guanidiniums. The conjugate was found to internalize into live cells and readily cross the BBB to enter the mouse brain. Our novel synthetic flurbiprofen conjugate will hopefully delivery NSAIDs into brain, and is therefore applicable to the neurodegenerative diseases treatment or prevention.

Keywords: flurbiprofen, drug delivery, molecular carrier, organic synthesis

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Authors: Shafqat Ullah Khan, Ammar Nasir

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Using planar antenna array (PAA) in radars, Broadcasting, satellite antennas, and sonar for the detection of targets, Helps provide instant beam pattern control. High flexibility and Adaptability are achieved by multiple beam steering by using a Planar array and are particularly needed in real-life Sanrio’s where the need arises for several high-directivity beams. Faulty sensors in planar arrays generate asymmetry, which leads to service degradation, radiation pattern distortion, and increased levels of sidelobe. The POA, a nature-inspired optimization algorithm, accurately determines faulty sensors within an array, enhancing the reliability and performance of planar array antennas through extensive simulations and experiments. The analysis was done for different types of faults in 7 x 7 and 8 x 8 planar arrays in MATLAB.

Keywords: Planar antenna array, , Pelican optimisation Algorithm, , Faculty sensor, Antenna arrays

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Authors: Tsu-Hsu Yen

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The interfacial gas adsorption presents a frequent challenge and opportunity for micro-/nano-fluidic operation. In this study, we investigate the wettability, gas accumulation, and nanobubble formation on various homogeneous surface conditions by using MD simulation, including a series of 3D and quasi-2D argon-water-solid systems simulation. To precisely determine the wettability on various substrates, several indicators were calculated. Among these wettability indicators, the water PMF (potential of mean force) has the most correlation tendency with interfacial water molecular orientation than depletion layer width and droplet contact angle. The results reveal that the aggregation of argon molecules on substrates not only depending on the level of hydrophobicity but also determined by the competition between gas-solid and water-solid interaction as well as water molecular structure near the surface. In addition, the surface nanobubble is always observed coexisted with the gas enrichment layer. The water structure adjacent to water-gas and water-solid interfaces also plays an important factor in gas out-flux and gas aggregation, respectively. The quasi-2D simulation shows that only a slight difference in the curved argon-water interface from the plane interface which suggests no noticeable obstructing effect on gas outflux from the gas-water interfacial water networks.

Keywords: gas aggregation, interfacial nanobubble, molecular dynamics simulation, wettability

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Authors: Amit Chaudhary, B. S. Yadav, P. K. Maurya, A. M., S. Srivastava, S. Singh, A. Mani

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Cold shock protein A (CspA) is major cold inducible protein present in Escherichia coli. The protein is involved in stabilizing secondary structure of RNA by working as chaperone during cold temperature. Two RNA binding motifs play key role in the stabilizing activity. This study aimed to investigate implications of low temperature on structure and RNA binding activity of E. coli CspA. Molecular dynamics simulations were performed to compare the stability of the protein at 37°C and 10 °C. The protein was mutated at RNA binding motifs and docked with RNA to assess the stability of both complexes. Results suggest that CspA as well as CspA-RNA complex is more stable at low temperature. It was also confirmed that RNP1 and RNP2 play key role in RNA binding.

Keywords: CspA, homology modelling, mutation, molecular dynamics simulation

Procedia PDF Downloads 370

Authors: Irlana C. do Mar, Thayna A. Ferreira, Dayane S. Rezende, Bruno A. M. Figueira, José M. R. Mercury

Abstract:

This work presents a low-cost Mn starting material to synthesis manganese oxide octahedral molecular sieve with Mg²⁺ in the tunnel (Mg-OMS-1), based on the Mn residues from Carajás Mineral Province (Amazon, Brazil). After hydrothermal and cation exchange procedures, the Mn residues transformed to a single phase, Mg-OMS-1. The raw material and the synthesis processes were analyzed by means of X-ray diffraction (XRD), Scanning electron microscopy (SEM) and Infrared spectroscopy (FTIR). The tunnel structure was synthesized hydrothermally at 180 °C for three days without impurities. According to the XRD analysis, the formation of crystalline Mg-OMS-1 was identified through reflections at 9.8º, 12º and 18º (2θ), as well as a thermal stability around 300 ºC. The SEM analysis indicated that the final product presents good crystallinity with a homogeneous size. In addition, an intense and diagnostic FTIR band was identified at 515 cm⁻¹ related to the MnO₆ octahedral stretching vibrations.

Keywords: Mn residues , Octahedral Molecular Sieve, Synthesis, Characterization

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Authors: Govindaraj Ramanathan

Abstract:

The time delay and the structural stability are major issues in big size projects due to several factors. Improper planning and poor coordination lead to delay in construction, which sometimes result in reworking or rebuilding. This definitely increases the cost and time of project. This situation stresses the structural engineers to plan out of the limits of contemporary technology utilizing non-chronological approach with creative ideas. One of the strategies to solve this issue is through structural integrity solutions in a cost-effective way. We have faced several problems in a project worth 470 million USD, and one such issue is crane girder installation with composite steel beams. We have applied structural integrity approach with the proper and revised planning schedule to solve the problem efficiently with minimal expenses.

Keywords: construction management, delay, non-chronological approach, composite beam, structural integrity

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Authors: J. Y. Lee, H. S. Lim, S. H. Yoon

Abstract:

This paper presents an analysis of the diagonal crack widths of RC members with various types of materials by simulating a compatibility-aided truss model. The analytical results indicated that the diagonal crack width was influenced by not only the shear reinforcement ratio but also the yield strength of shear reinforcement and the compressive strength of concrete. The yield strength of shear reinforcement and the compressive strength of concrete decreased the diagonal shear crack width of RC members for the same shear force because of the change of shear failure modes. However, regarding the maximum shear crack width at shear failure, the shear crack width of the beam with high strength materials was greater than that of the beam with normal strength materials.

Keywords: diagonal crack width, high strength stirrups, high strength concrete, RC members, shear behavior

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Authors: Riccardo Zanni, Maria Galvez-Llompart, Ramon Garcia-Domenech, Jorge Galvez

Abstract:

Biopesticides, such as naturally occurring chemicals, pheromones, fungi, bacteria and insect predators are often a winning choice in crop protection because of their environmental friendly profile. They are considered to have lower toxicity than traditional pesticides. After almost a century of pesticides use, resistances to traditional insecticides are wide spread, while those to bioinsecticides have raised less attention, and resistance management is frequently neglected. This seems to be a crucial mistake since resistances have already occurred for many marketed biopesticides. With an eye to the future, we present here a selection of new natural occurring chemicals as potential bioinsecticides. The molecules were selected using a consolidated mathematical paradigm called molecular topology. Several QSAR equations were depicted and subsequently applied for the virtual screening of hundred thousands molecules of natural origin, which resulted in the selection of new potential bioinsecticides. The most innovative aspect of this work does not only reside in the importance of the identification of new molecules overcoming biopesticides’ resistances, but on the possibility to promote shared knowledge in the field of green chemistry through this unique in silico discipline named molecular topology.

Keywords: green chemistry, QSAR, molecular topology, biopesticide

Procedia PDF Downloads 311