Search results for: molecular dynamic

Authors: Renata Masarova, Bohuslava Juhasova, Martin Juhas, Zuzana Sutova

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In dynamic system theory a mathematical model is often used to describe their properties. In order to find a transfer matrix of a dynamic system we need to calculate an inverse matrix. The paper contains the fusion of the classical theory and the procedures used in the theory of automated control for calculating the inverse matrix. The final part of the paper models the given problem by the Matlab.

Keywords: dynamic system, transfer matrix, inverse matrix, modeling

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

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The relationship between antibacterial activity of eighteen different substituted benzimidazole derivatives and their molecular characteristics was studied using chemometric QSAR (Quantitative Structure–Activity Relationships) approach. QSAR analysis has been carried out on inhibitory activity towards Staphylococcus aureus, by using molecular descriptors, as well as minimal inhibitory activity (MIC). Molecular descriptors were calculated from the optimized structures. Principal component analysis (PCA) followed by hierarchical cluster analysis (HCA) and multiple linear regression (MLR) was performed in order to select molecular descriptors that best describe the antibacterial behavior of the compounds investigated, and to determine the similarities between molecules. The HCA grouped the molecules in separated clusters which have the similar inhibitory activity. PCA showed very similar classification of molecules as the HCA, and displayed which descriptors contribute to that classification. MLR equations, that represent MIC as a function of the in silico molecular descriptors were established. The statistical significance of the estimated models was confirmed by standard statistical measures and cross-validation parameters (SD = 0.0816, F = 46.27, R = 0.9791, R2CV = 0.8266, R2adj = 0.9379, PRESS = 0.1116). These parameters indicate the possibility of application of the established chemometric models in prediction of the antibacterial behaviour of studied derivatives and structurally very similar compounds.

Keywords: antibacterial, benzimidazole, molecular descriptors, QSAR

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Authors: Lovorka Galetic, Zeljko Vukelic

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The advanced concepts of strategic and innovation management in the sphere of company dynamic and innovation capabilities, and achieving their mutual alignment and a synergy effect, are important elements in business today. This paper analyses the theory and empirically investigates the influence of a company’s dynamic capabilities on its innovation capabilities. A new multidimensional model of dynamic capabilities is presented, consisting of five factors appropriate to real time requirements, while innovation capabilities are considered pursuant to the official OECD and Eurostat standards. After examination of dynamic and innovation capabilities indicated their theoretical links, the empirical study testing the model and examining the influence of a company’s dynamic capabilities on its innovation capabilities showed significant results. In the study, a research model was posed to relate company dynamic and innovation capabilities. One side of the model features the variables that are the determinants of dynamic capabilities defined through their factors, while the other side features the determinants of innovation capabilities pursuant to the official standards. With regard to the research model, five hypotheses were set. The study was performed in late 2014 on a representative sample of large and very large Croatian enterprises with a minimum of 250 employees. The research instrument was a questionnaire administered to company top management. For both variables, the position of the company was tested in comparison to industry competitors, on a fivepoint scale. In order to test the hypotheses, correlation tests were performed to determine whether there is a correlation between each individual factor of company dynamic capabilities with the existence of its innovation capabilities, in line with the research model. The results indicate a strong correlation between a company’s possession of dynamic capabilities in terms of their factors, due to the new multi-dimensional model presented in this paper, with its possession of innovation capabilities. Based on the results, all five hypotheses were accepted. Ultimately, it was concluded that there is a strong association between the dynamic and innovation capabilities of a company. 

Keywords: dynamic capabilities, innovation capabilities, competitive advantage, business results

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Authors: H. Sezgin, O. B. Berkalp, R. Mishra, J. Militky

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In the last few decades, due to their advanced properties, there has been an increasing interest in hybrid composite materials. In this study, the effect of different stacking sequences of jute and carbon fabric plies on dynamic mechanical properties of composite laminates were investigated. Vacuum bagging system was used to fabricate the composite samples. Each composite laminate was reinforced with two plies of jute fabric and two plies of carbon fabric by varying the position of layers. Dynamic mechanical analyzer (DMA) was used to examine the dynamic mechanical properties of composite laminates with increasing temperature. Results showed that the composite sample, which has carbon fabric at the outer layers, has the highest storage and loss modulus. Besides, it was observed that glass transition temperature (T_g) of samples are close to each other and at about 75 °C.

Keywords: differential scanning calorimetry dynamic mechanical analysis, textile reinforced composites, thermogravimetric analysis

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Authors: Snehal R. Pathak, Sachin S. Munnoli

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Evaluation of dynamic earth pressure on retaining wall is a topic of primary importance. In present paper, dynamic active earth pressure and displacement of flexible cantilever retaining wall has been evaluated analytically using 2-DOF mass-spring-dashpot model by incorporating both wall and backfill properties. The effect of wall flexibility on dynamic active earth pressure and wall displacement are studied and presented in graphical form. The obtained results are then compared with the various conventional methods, experimental analysis and also with PLAXIS analysis. It is observed that the dynamic active earth pressure decreases with increase in the wall flexibility while wall displacement increases linearly with flexibility of the wall. The results obtained by proposed 2-DOF analytical model are found to be more realistic and economical.

Keywords: earth pressure, earthquake, 2-DOF model, Plaxis, retaining walls, wall movement

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Authors: W. Soufi, F. Boukli Hacene, S. Ghalem

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Alzheimer's disease (AD) is a neurodegenerative disease that leads to a progressive and permanent deterioration of nerve cells. This disease is progressively accompanied by an intellectual deterioration leading to psychological manifestations and behavioral disorders that lead to a loss of autonomy. It is the most frequent of degenerative dementia. Alzheimer's disease (AD), which affects a growing number of people, has become a major public health problem in a few years. In the context of the study of the mechanisms governing the evolution of AD disease, we have found that natural flavonoids are good acetylcholinesterase inhibitors that reduce the rate of ßA secretion in neurons. This work is to study the inhibition of acetylcholinesterase (AChE) which is an enzyme involved in Alzheimer's disease, by methods of molecular modeling. These results will probably help in the development of an effective therapeutic tool in the fight against the development of Alzheimer's disease. Our goal of the research is to study the inhibition of acetylcholinesterase (AChE) by molecular modeling methods.

Keywords: Alzheimer's disease, acetylcholinesterase, flavonoids, molecular modeling

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Authors: Jiahui Song

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In order to predict or explain a complicated biological process, it is important first to construct mathematical models that can be used to yield analytical solutions. Through numerical simulation, mathematical model results can be used to test scenarios that might not be easily attained in a laboratory experiment, or to predict parameters or phenomena. High-intensity, nanosecond pulse electroporation has been a recent development in bioelectrics. The dynamic pore model can be achieved by including a dynamic aspect and a dependence on the pore population density into pore formation energy equation to analyze and predict such electroporation effects. For greater accuracy, with inclusion of atomistic details, molecular dynamics (MD) simulations were also carried out during this study. Besides inducing pores in cells, external voltages could also be used in principle to modulate action potential generation in nerves. This could have an application in electrically controlled ‘pain management’. Also a simple model-based rate equation treatment of the various cellular bio-chemical processes has been used to predict the pulse number dependent cell survival trends.

Keywords: model, high-intensity, nanosecond, bioelectrics

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Authors: Redouane Tlemsani, Redouane, Belkacem Kouninef, Abdelkader Benyettou

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In this paper, our system is a Markovien system which we can see it like a Dynamic Bayesian Networks. One of the major interests of these systems resides in the complete training of the models (topology and parameters) starting from training data. The Bayesian Networks are representing models of dubious knowledge on complex phenomena. They are a union between the theory of probability and the graph theory in order to give effective tools to represent a joined probability distribution on a set of random variables. The representation of knowledge bases on description, by graphs, relations of causality existing between the variables defining the field of study. The theory of Dynamic Bayesian Networks is a generalization of the Bayesians networks to the dynamic processes. Our objective amounts finding the better structure which represents the relationships (dependencies) between the variables of a dynamic bayesian network. In applications in pattern recognition, one will carry out the fixing of the structure which obliges us to admit some strong assumptions (for example independence between some variables).

Keywords: Arabic on line character recognition, dynamic Bayesian network, pattern recognition, networks

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Authors: Fan Yang, Ye-Lu Wang, Yang Zhao

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The dynamic load allowance, as an application result of the vehicle-bridge coupled vibration theory, is an important parameter for bridge design and evaluation. Based on the coupled vehicle-bridge vibration theory, the current work establishes a full girder model of a dynamic load allowance, selects a planar five-degree-of-freedom three-axis vehicle model, solves the coupled vehicle-bridge dynamic response using the APDL language in the spatial finite element program ANSYS, selects the pivot point 2 sections as the representative of the negative moment section, and analyzes the effects of parameters such as travel speed, unevenness, vehicle frequency, span diameter, span number and forced displacement of the support on the negative moment dynamic load allowance through orthogonal tests. The influence of parameters such as vehicle speed, unevenness, vehicle frequency, span diameter, span number, and forced displacement of the support on the negative moment dynamic load allowance is analyzed by orthogonal tests, and the influence law of each influencing parameter is summarized. It is found that the effects of vehicle frequency, unevenness, and speed on the negative moment dynamic load allowance are significant, among which vehicle frequency has the greatest effect on the negative moment dynamic load allowance; the effects of span number and span diameter on the negative moment dynamic load allowance are relatively small; the effects of forced displacement of the support on the negative moment dynamic load allowance are negligible.

Keywords: continuous T-girder bridge, dynamic load allowance, sensitivity analysis, vehicle-bridge coupling

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Authors: Amir Tosson, Mohammad Reza, Christian Gutt

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Metadata stands at the forefront of advancing data management practices within research communities, with particular significance in the realms of neutron and photon scattering. This paper introduces a groundbreaking approach—dynamic metadata schema—within the context of X-ray Photon Correlation Spectroscopy (XPCS). XPCS, a potent technique unravelling nanoscale dynamic processes, serves as an illustrative use case to demonstrate how dynamic metadata can revolutionize data acquisition, sharing, and analysis workflows. This paper explores the challenges encountered by the neutron and photon communities in navigating intricate data landscapes and highlights the prowess of dynamic metadata in addressing these hurdles. Our proposed approach empowers researchers to tailor metadata definitions to the evolving demands of experiments, thereby facilitating streamlined data integration, traceability, and collaborative exploration. Through tangible examples from the XPCS domain, we showcase how embracing dynamic metadata standards bestows advantages, enhancing data reproducibility, interoperability, and the diffusion of knowledge. Ultimately, this paper underscores the transformative potential of dynamic metadata, heralding a paradigm shift in data management within the neutron and photon research communities.

Keywords: metadata, FAIR, data analysis, XPCS, IoT

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Authors: F. Boukli Hacene, W. Soufi, S. Ghalem

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Glaucoma disease is a progressive degenerative optic neuropathy, with irreversible visual field deficits and high eye pressure being one of the risk factors. Sulfonamides are carbonic anhydrase-II inhibitors that aim to decrease the secretion of aqueous humor by direct inhibition of this enzyme at the level of the ciliary processes. These drugs present undesirable effects that are difficult to accept by the patient. In our study, we are interested in the inhibition of carbonic anhydrase-II by different natural ligands (curcumin analogues) using molecular modeling methods using molecular operating environment (MOE) software to predict their interaction with this enzyme.

Keywords: carbonic anhydrase-II, curcumin analogues, drug research, molecular modeling

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Authors: Muzaffer Borekci, Murat Serdar Kirçil

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Predicting the collapse potential of a structure during earthquakes is an important issue in earthquake engineering. Many researchers proposed different methods to assess the collapse potential of structures under the effect of strong ground motions. However most of them did not consider degradation and softening effect in hysteretic behavior. In this study, collapse potential of SDOF systems caused by dynamic instability with stiffness and strength degradation has been investigated. An equation was proposed for the estimation of collapse period of SDOF system which is a limit value of period for dynamic instability. If period of the considered SDOF system is shorter than the collapse period then the relevant system exhibits dynamic instability and collapse occurs.

Keywords: collapse, degradation, dynamic instability, seismic response

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Authors: A. Aleksic-Veljkovic, K. Herodek, M. Bratic, M. Mitic

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The aim of this study was to investigate the relationship between variables of dynamic balance and countermovement jump in young, female gymnasts. A single-group design was used. Forty-seven young, female gymnasts (Mean±SD; age: 8-12 years, height: 42.88±10.38 cm, mass: 35.59±8.15 kg; body mass index: 17.18±1.62 kg/m2; training hours per week: 15-18 h/week) performed measurements of dynamic balance and countermovement jump with and without arm swing. Significant, but small to medium associations were observed between variables of balance and height of the jump in both protocols of the countermovement jump ranging from r = +0.313 to +0.426. No significant associations were observed between variables of dynamic balance and relative power and peak power of countermovement jump with or without arm swings. The data indicate that dynamic balance and leg power imply that balance and power are independent of each other and may have to be tested and trained complementarily in young gymnasts.

Keywords: artistic gymnastics, countermovement jump, jump height, testing

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Authors: Ainoa Guinart, Maria Korpidou, Daniel Doellerer, Cornelia Palivan, Ben L. Feringa

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Stimuli responsive systems arise from the need to meet unsolved needs of current molecular drugs. Our study presents the design of a delivery system with high spatiotemporal control and tuneable release profiles. We study the incorporation of a hydrophobic synthetic molecular motor into PDMS-b-PMOXA block copolymer vesicles to create a self-assembled system. We prove their successful incorporation and selective activation by low powered visible light (λ 430 nm, 6.9 mW). We trigger the release of a fluorescent dye with high release efficiencies over sequential cycles (up to 75%) with the ability to turn on and off the release behaviour on demand by light irradiation. Low concentrations of photo-responsive units are proven to trigger release down to 1 mol% of molecular motor. Finally, we test our system in relevant physiological conditions using a lung cancer cell line and the encapsulation of an approved drug. Similar levels of cell viability are observed compared to the free-given drugshowing the potential of our platform to deliver functional drugs on demand with the same efficiency and lower toxicity.

Keywords: molecular motor, polymer, drug delivery, light-responsive, cancer, selfassembly

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Authors: T. Hari Prasath, P. Ithaya Rani

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In the world of visual technology, recognizing emotions from the face images is a challenging task. Several related methods have not utilized the dynamic facial features effectively for high performance. This paper proposes a method for emotions recognition using dynamic facial features with high performance. Initially, local features are captured by Gabor filter with different scale and orientations in each frame for finding the position and scale of face part from different backgrounds. The Gabor features are sent to the ensemble classifier for detecting Gabor facial features. The region of dynamic features is captured from the Gabor facial features in the consecutive frames which represent the dynamic variations of facial appearances. In each region of dynamic features is normalized using Z-score normalization method which is further encoded into binary pattern features with the help of threshold values. The binary features are passed to Multi-class AdaBoost classifier algorithm with the well-trained database contain happiness, sadness, surprise, fear, anger, disgust, and neutral expressions to classify the discriminative dynamic features for emotions recognition. The developed method is deployed on the Ryerson Multimedia Research Lab and Cohn-Kanade databases and they show significant performance improvement owing to their dynamic features when compared with the existing methods.

Keywords: detecting face, Gabor filter, multi-class AdaBoost classifier, Z-score normalization

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Authors: Anna Zimoch-Korzycka, Dominika Kulig, Andrzej Jarmoluk

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The aim of this study was to obtain chitooligosaccharides from chitosan with better functional properties using three different enzyme preparations and compare the products of enzymatic hydrolysis. Commercially available cellulase (CL), xylanase (X) and chitosanase (CS) preparations were used to investigate hydrolytic activity on chitosan (CH) with low molecular weight and DD of 75-85%. It has been reported that CL and X have side activities of other enzymes, such as β-glucanase or β-glucosidase. CS enzyme has a foreign activity of chitinase. Each preparation was used in 1000 U of activity and in the same reaction conditions. The degree of deacetylation and molecular weight of chitosan were specified using titration and viscometric methods, respectively. The hydrolytic activity of enzymes preparations on chitosan was monitored by dynamic viscosity measurement. After 4 h reaction with stirring, solutions were filtered and chitosan oligomers were isolated by methanol solution into two fractions: precipitate (A) and supernatant (B). A Fourier-transform infrared spectroscopy was used to characterize the structural changes of chitosan oligomers fractions and initial chitosan. Furthermore, the solubility of lyophilized hydrolytic mixture (C) and two chitooligomers fractions (A, B) of each enzyme hydrolysis was assayed. The antioxidant activity of chitosan oligomers was evaluated as DPPH free radical scavenging activity. The dynamic viscosity measured after addition of enzymes preparation to the chitosan solution decreased dramatically over time in the sample with X in comparison to solution without the enzyme. For mixtures with CL and CS, lower viscosities were also recorded but not as low as the ones with X. A and B fractions were characterized by the most similar viscosity obtained by the xylanase hydrolysis and were 15 mPas and 9 mPas, respectively. Structural changes of chitosan oligomers A, B, C and their differences related with various enzyme preparations used were confirmed. Water solubility of A fractions was not possible to filter and the result was not recorded. Solubility of supernatants was approximately 95% and was higher than hydrolytic mixture. It was observed that the DPPH radical scavenging effect of A, B, C samples is the highest for X products and was approximately 13, 17, 19% respectively. In summary, a mixture of chitooligomers may be useful for the design of edible protective coatings due to the improved biophysical properties.

Keywords: cellulase, xylanase, chitosanase, chitosan, chitooligosaccharides

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Authors: Redouane Tlemsani, Abdelkader Benyettou

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Work is in on line Arabic character recognition and the principal motivation is to study the Arab manuscript with on line technology. This system is a Markovian system, which one can see as like a Dynamic Bayesian Network (DBN). One of the major interests of these systems resides in the complete models training (topology and parameters) starting from training data. Our approach is based on the dynamic Bayesian Networks formalism. The DBNs theory is a Bayesians networks generalization to the dynamic processes. Among our objective, amounts finding better parameters, which represent the links (dependences) between dynamic network variables. In applications in pattern recognition, one will carry out the fixing of the structure, which obliges us to admit some strong assumptions (for example independence between some variables). Our application will relate to the Arabic isolated characters on line recognition using our laboratory database: NOUN. A neural tester proposed for DBN external optimization. The DBN scores and DBN mixed are respectively 70.24% and 62.50%, which lets predict their further development; other approaches taking account time were considered and implemented until obtaining a significant recognition rate 94.79%.

Keywords: Arabic on line character recognition, dynamic Bayesian network, pattern recognition, computer vision

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Authors: Kaining Zhang, Lang Chen, Danyang Liu, Jianying Lu, Kun Yang, Junying Wu

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In order to solve the problem of a large amount of simulation and limited simulation scale in the first-principle molecular dynamics simulation of energetic material detonation reaction, we established an artificial intelligence model for analyzing and predicting the detonation reaction mechanism of CL-20 based on the first-principle molecular dynamics simulation of the multiscale shock technique (MSST). We employed principal component analysis to identify the dominant charge features governing molecular reactions. We adopted the K-means clustering algorithm to cluster the reaction paths and screen out the key reactions. We introduced the neural network algorithm to construct the mapping relationship between the charge characteristics of the molecular structure and the key reaction characteristics so as to establish a calculation method for predicting detonation reactions based on the charge characteristics of CL-20 and realize the rapid analysis of the reaction mechanism of energetic materials.

Keywords: energetic material detonation reaction, first-principle molecular dynamics simulation of multiscale shock technique, neural network, CL-20

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Authors: Abishek Rajkumar

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Antibiotic resistance can occur naturally given the selective pressure placed on antibiotics. Within a large population of bacteria, there is a significant chance that some of those bacteria can develop resistance via mutations or genetic recombination. However, a growing public health concern has arisen over the fact that antibiotic resistance has increased significantly over the past few decades. This is because humans have been over-consuming and producing antibiotics, which has ultimately accelerated the antibiotic resistance seen in these bacteria. The product of all of this is an ongoing race between scientists and the bacteria as bacteria continue to develop resistance, which creates even more demand for an antibiotic that can still terminate the newly resistant strain of bacteria. This paper will focus on a myriad of aspects of antibiotic resistance in bacteria starting with how it occurs on a molecular level and then focusing on the antibiotic concentrations and how they affect the resistance and fitness seen in bacteria.

Keywords: antibiotic, molecular, mutation, resistance

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Authors: A. Jomartov, A. Tuleshov, B. Tultaev

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One of the main tasks in the development of textile machinery is to increase the rapidity of automatic looms, and consequently, their productivity. With increasing automatic loom speeds, the dynamic loads on their separate mechanisms and moving joints sharply increase. Dynamic research allows us to determine the weakest mechanisms of the automatic loom. The modern automatic loom consists of a large number of structurally different mechanisms. These are cam, lever, gear, friction and combined cyclic mechanisms. The modern automatic loom contains various mechatronic devices: A device for the automatic removal of faulty weft, electromechanical drive warp yarns, electronic controllers, servos, etc. In the paper, we consider the multibody dynamic model of the automatic loom on the software complex SimulationX. SimulationX is multidisciplinary software for modeling complex physical and technical facilities and systems. The multibody dynamic model of the automatic loom allows consideration of: The transition processes, backlash at the joints and nodes, the force of resistance and electric motor performance.

Keywords: automatic loom, dynamics, model, multibody, SimulationX

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Authors: Makhsud Bobojanov, Dauletbek Rismukhamedov, Furkat Tuychiev, Khusniddin Shamsutdionov

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The article presents the results of experimental study of a two-speed asynchronous motor 4A80B6/4U3 with pole-changing winding on a fan drive VSUN 160x74-0.55-4 in static and dynamic modes. A prototype of a pole-changing Motor was made based on the results of the calculation and the performance and mechanical characteristics of the Motor were removed at the experimental stand, as well as useful capacities and other parameters from both poles were determined. In dynamic mode, the curves of changes of torque and current of the stator were removed by direct start, constant speed operation, by switching of speeds and stopping.

Keywords: two speed motor, pole-changing motor, electric drive of fan, dynamic modes

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Authors: Boukli Hacene Faiza, Soufi Wassila, Ghalem Said

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The oral antidiabetics drugs such as alpha glucosidase inhibitors present undesirable effects like acarbose. Flavonoids are class of molecules widely distributed in plants, for this reason we are interested in our work to study the inhibition in silico of alpha glucosidase by natural ligands ( flavonoids analogues) using molecular modeling methods using MOE (Molecular Operating Environment) software to predict their interaction with this enzyme with score energy, ADME /T tests and druglikeness properties experiments. Two flavonoids Beicalein and Apigenin have high binding affinity with alpha glucosidase with lower IC50 supposed potent inhibitors.

Keywords: alpha glucosidase, flavonoides analogues, drug research, molecular modeling

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Authors: Kyeong Hoon Park, Taiji Mazuda

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High damping rubber (HDR) bearings are dissipating devices mainly used in seismic isolation systems and have a great damping performance. Although many studies have been conducted on the dynamic model of HDR bearings, few models can reflect phenomena such as dependency of experienced shear strain on initial history. In order to develop a model that can represent the dependency of experienced shear strain of HDR by Mullins effect, dynamic loading test was conducted using HDR specimen. The reaction of HDR was measured by applying a horizontal vibration using a hybrid actuator under a constant vertical load. Dynamic program analysis was also performed after dynamic loading test. The dynamic model applied in program analysis is a bilinear type double-target model. This model is modified from typical bilinear model. This model can express the nonlinear characteristics related to the initial history of HDR bearings. Based on the dynamic loading test and program analysis results, equivalent stiffness and equivalent damping ratio were calculated to evaluate the mechanical properties of HDR and the feasibility of the bilinear type double-target model was examined.

Keywords: base-isolation, bilinear model, high damping rubber, loading test

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Authors: Ling Dai

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Surface-sensing devices such as atomic force microscope have been widely used to characterize the surface structure and properties of nanoscale polymer films. However, using molecular dynamics simulations, we show that there is intrinsic and unavoidable inelastic deformation at polymer surfaces induced by the sensing tip. For linear chain polymers like perfluoropolyether, such tip-induced deformation derives from the differences in the atomic interactions which are atomic specie-based Van der Waals interactions, and resulting in atomic shuffling and causing inelastic alternation in both molecular structures and mechanical properties at the regions of the polymer surface. For those aromatic chain polymers like epoxy, the intrinsic deformation is depicted as the intra-chain rotation of aromatic rings and kinking of linear atomic connections. The present work highlights the need to reinterpret the data obtained from surface-sensing tests by considering this intrinsic inelastic deformation occurring at polymer surfaces.

Keywords: polymer, surface, nano, molecular dynamics

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

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Prion is a protein substance whose certain form is considered as infectious agent. It is presumed to be the cause of the transmissible spongiform encephalopathies (TSEs). The protein it is composed of, called PrP, can fold in structurally distinct ways. At least one of those 3D structures is transmissible to other prion proteins. Prions can be found in brain tissue of healthy people and have certain biological role. The structure of prions naturally occurring in healthy organisms is marked as PrPc, and the structure of infectious prion is labeled as PrPSc. PrPc may play a role in synaptic plasticity and neuronal development. Also, it may be required for neuronal myelin sheath maintenance, including a role in iron uptake and iron homeostasis. PrPSc can be considered as an environmental pollutant. The main aim of this study was to carry out the molecular modeling and calculation of molecular descriptors (lipophilicity, physico-chemical and topological descriptors) of structurally diverse compounds which can be considered as anti-prion agents. Molecular modeling was conducted applying ChemBio3D Ultra version 12.0 software. The obtained 3D models were subjected to energy minimization using molecular mechanics force field method (MM2). The cutoff for structure optimization was set at a gradient of 0.1 kcal/Åmol. The Austin Model 1 (AM-1) was used for full geometry optimization of all structures. The obtained set of molecular descriptors is applied in analysis of similarities and dissimilarities among the tested compounds. This study is an important step in further development of quantitative structure-activity relationship (QSAR) models, which can be used for prediction of anti-prion activity of newly synthesized compounds.

Keywords: chemometrics, molecular modeling, molecular descriptors, prions, QSAR

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Authors: Mohammad Anvari, Helen S. Joyner (Melito)

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Camelina sativa (L.) Crantz is an oilseed crop currently used for the production of biofuels. However, the low price of diesel and gasoline has made camelina an unprofitable crop for farmers, leading to declining camelina production in the US. Hence, the ability to utilize camelina byproduct (defatted meal) after oil extraction would be a pivotal factor for promoting the economic value of the plant. Camelina defatted meal is rich in proteins and polysaccharides. The great diversity in the polysaccharide structural features provides a unique opportunity for use in food formulations as thickeners, gelling agents, emulsifiers, and stabilizers. There is currently a great degree of interest in the study of novel plant polysaccharides, as they can be derived from readily accessible sources and have potential application in a wide range of food formulations. However, there are no published studies on the polysaccharide extracted from camelina meal, and its potential industrial applications remain largely underexploited. Rheological properties are a key functional feature of polysaccharides and are highly dependent on the material composition and molecular structure. Therefore, the objective of this study was to evaluate the rheological properties of the polysaccharide extracted from camelina meal at different conditions to obtain insight on the molecular characteristics of the polysaccharide. Flow and dynamic mechanical behaviors were determined under different temperatures (5-50°C) and concentrations (1-6% w/v). Additionally, the zeta potential of the polysaccharide dispersion was measured at different pHs (2-11) and a biopolymer concentration of 0.05% (w/v). Shear rate sweep data revealed that the camelina polysaccharide displayed shear thinning (pseudoplastic) behavior, which is typical of polymer systems. The polysaccharide dispersion (1% w/v) showed no significant changes in viscosity with temperature, which makes it a promising ingredient in products requiring texture stability over a range of temperatures. However, the viscosity increased significantly with increased concentration, indicating that camelina polysaccharide can be used in food products at different concentrations to produce a range of textures. Dynamic mechanical spectra showed similar trends. The temperature had little effect on viscoelastic moduli. However, moduli were strongly affected by concentration: samples exhibited concentrated solution behavior at low concentrations (1-2% w/v) and weak gel behavior at higher concentrations (4-6% w/v). These rheological properties can be used for designing and modeling of liquid and semisolid products. Zeta potential affects the intensity of molecular interactions and molecular conformation and can alter solubility, stability, and eventually, the functionality of the materials as their environment changes. In this study, the zeta potential value significantly decreased from 0.0 to -62.5 as pH increased from 2 to 11, indicating that pH may affect the functional properties of the polysaccharide. The results obtained in the current study showed that camelina polysaccharide has significant potential for application in various food systems and can be introduced as a novel anionic thickening agent with unique properties.

Keywords: Camelina meal, polysaccharide, rheology, zeta potential

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Authors: B. Chetti, W. A. Crosby

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The work described in this paper is an investigation of the static and dynamic characteristics of two-lobe journal bearings taking into consideration the thermal effects. A thermo-hydrodynamic solution of a finite two-lobe journal bearing is performed by solving the generalized form Reynolds equation with the energy equation, taking into consideration viscosity variation across the film thickness. The static and dynamic characteristics were numerically obtained. The results are evaluated for different values of viscosity-temperature coefficient and Peclet number. The results show that considering the thermal effects in the solution of the two-lobe journal bearing has a marked on the study of its stability.

Keywords: two-lobe bearing, thermal effect, static, dynamic characteristics

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Authors: Abdulmannan Fadel

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Arabinoxylan is a non-starch polysaccharide (NSP), which is one of the most important polysaccharides contained within cereal grains. Wheat endosperm pentosan and rice bran contain a significant amount of arabinoxylan (7% in rice bran and 10-12% in wheat endosperm pentosan). Several methods have been used for arabinoxylan extraction with varying degrees of success e.g. enzymatic and alkaline treatment. Yet, the use of extrusion alone as a pre-treatment to increase the yield and reduce the molecular weight in wheat endosperm pentosan and rice bran has not been investigated. The samples (wheat pentosan and rice bran) were extruded using a Twin-screw extruder at a range of screw speeds (80 and 160 rpm) and barrel temperatures range (80 to 140°C) with a throughput of 30 Kg hr-1 and moisture content of 25%. Arabinoxylans were extracted with water and the extraction yield and molecular weight was determined using size exclusion high-pressure liquid chromatography system. It was found that increasing screw speed from 80 rpm to 160 rpm, did not effect the extraction yield (p < 0.05) of arabinoxylan from either the wheat endosperm pentosan or the rice bran. However, the molecular weight of the extracted arabinoxylans from pentosan was found to decrease with increasing screw speed in wheat endosperm pentosan. These low molecular weight arabinoxylans have been suggested as immunomodulators.

Keywords: arabinoxylans, extrusion, wheat endosperm pentosan, rice bran

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Authors: Chungkuk Jin, Moohyun Kim, Woo Chul Chung

Abstract:

This paper presents global performance and dynamic behaviors of a discrete-pontoon-type floating bridge with mooring lines in time domain under wind and wave excitations. The structure is designed for long-distance and deep-water crossing and consists of the girder, columns, pontoons, and mooring lines. Their functionality and behaviors are investigated by using elastic-floater/mooring fully-coupled dynamic simulation computer program. Dynamic wind, first- and second-order wave forces, and current loads are considered as environmental loads. Girder’s dynamic responses and mooring tensions are analyzed under different analysis methods and environmental conditions. Girder’s lateral responses are highly influenced by the second-order wave and wind loads while the first-order wave load mainly influences its vertical responses.

Keywords: floating bridge, mooring line, pontoon, wave excitation

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Authors: Abdellatif Baba

Abstract:

In order to facilitate medical images analysis by improving their quality and readability, we present in this paper a new dynamic band pass filter as a general and suitable operator for different types of medical images. Our objective is to enrich the details of any treated medical image to make it sufficiently clear enough to give an understood and simplified meaning even for unspecialized people in the medical domain.

Keywords: medical image enhancement, dynamic band pass filter, analysis improvement

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