Search results for: molecular orbital theory

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: Zheng DianXun, Cheng Bo, Lin Hetong

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This paper focuses on the orbit avoidance strategies of optical remote sensing satellite. The optical remote sensing satellite, moving along the Sun-synchronous orbit, is equipped with laser warning equipment to alert CCD camera from laser attacks. There are three ways to protect the CCD camera: closing the camera cover, satellite attitude maneuver and satellite orbit avoidance. In order to enhance the safety of optical remote sensing satellite in orbit, this paper explores the strategy of satellite avoidance. The avoidance strategy is expressed as the evasion of pre-determined target points in the orbital coordinates of virtual satellite. The so-called virtual satellite is a passive vehicle which superposes the satellite at the initial stage of avoidance. The target points share the consistent cycle time and the same semi-major axis with the virtual satellite, which ensures the properties of the satellite’s Sun-synchronous orbit remain unchanged. Moreover, to further strengthen the avoidance capability of satellite, it can perform multi-target-points avoid maneuvers. On occasions of fulfilling the satellite orbit tasks, the orbit can be restored back to virtual satellite through orbit maneuvers. Thereinto, the avoid maneuvers adopts pulse guidance. And the fuel consumption is also optimized. The avoidance strategy discussed in this article is applicable to optical remote sensing satellite when it is encountered with hostile attack of space-based laser anti-satellite.

Keywords: optical remote sensing satellite, satellite avoidance, virtual satellite, avoid target-point, avoid maneuver

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Authors: Vilem Paril, Dominika Tothova

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This paper discusses the value theory in cultural heritage and the value theory in environmental economics. Two economic views of the value theory are compared within the field of cultural heritage maintenance and within the field of the environment. The main aims are to find common features in these two differently structured theories under the layer of differently defined terms as well as really differing features of these two approaches, to clear the confusion which stems from different terminology as in fact these terms capture the same aspects of reality and to show possible inspiration these two perspectives can offer one another. Another aim is to present these two value systems in one value framework. First, important moments of the value theory from the economic perspective are presented, leading to the marginal revolution of (not only) the Austrian School. Then the theory of value within cultural heritage and environmental economics are explored. Finally, individual approaches are compared and their potential mutual inspiration searched for.

Keywords: cultural heritage, environmental economics, existence value, value theory

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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: 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: B. Bouadjemi, S. Bentata, T. Lantri, A. Abbad, W. Benstaali, A. Zitouni, S. Cherid

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We investigate the electronic structure, magnetic and optical properties of the orthorhombic NdMnO3 through density-functional-theory (DFT) calculations using both generalized gradient approximation GGA and GGA+U approaches, the exchange and correlation effects are taken into account by an orbital independent modified Becke Johnson (MBJ). The predicted band gaps using the MBJ exchange approximation show a significant improvement over previous theoretical work with the common GGA and GGA+U very closer to the experimental results. Band gap dependent optical parameters like dielectric constant, index of refraction, absorption coefficient, reflectivity and conductivity are calculated and analyzed. We find that when using MBJ we have obtained better results for band gap of NdMnO3 than in the case of GGA and GGA+U. The values of band gap founded in this work by MBJ are in a very good agreement with corresponding experimental values compared to other calculations. This comprehensive theoretical study of the optoelectronic properties predicts that this material can be effectively used in optical devices.

Keywords: DFT, optical properties, absorption coefficient, strong correlation, MBJ, orthorhombic NdMnO3, optoelectronic

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Authors: Manop Aorpimai, Ponthep Navakitkanok

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In this paper, the development of the ephemeris generation module used for the Thaichote satellite operations is presented. It is a vital part of the flight dynamics system, which comprises, the orbit determination, orbit propagation, event prediction and station-keeping maneuver modules. In the generation of the spacecraft ephemeris data, the estimated orbital state vector from the orbit determination module is used as an initial condition. The equations of motion are then integrated forward in time to predict the satellite states. The higher geopotential harmonics, as well as other disturbing forces, are taken into account to resemble the environment in low-earth orbit. Using a highly accurate numerical integrator based on the Burlish-Stoer algorithm the ephemeris data can be generated for long-term predictions, by using a relatively small computation burden and short calculation time. Some events occurring during the prediction course that are related to the mission operations, such as the satellite’s rise/set viewed from the ground station, Earth and Moon eclipses, the drift in ground track as well as the drift in the local solar time of the orbital plane are all detected and reported. When combined with other modules to form a flight dynamics system, this application is aimed to be applied for the Thaichote satellite and successive Thailand’s Earth-observation missions.

Keywords: flight dynamics system, orbit propagation, satellite ephemeris, Thailand’s Earth Observation Satellite

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Authors: Lotanna Ezeonu, Jason P. Robbins, Ziyu Tang, Xiaofang Yang, Bruce E. Koel, Simon G. Podkolzin

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The interaction of organic molecules with metal surfaces is of interest in numerous technological applications, such as catalysis, bone replacement, and biosensors. Acetic acid is one of the main products of bio-oils produced from the pyrolysis of hemicellulosic feedstocks. However, their high oxygen content makes them unsuitable for use as fuels. Hydrodeoxygenation is a proven technique for catalytic deoxygenation of bio-oils. An understanding of the energetics and control of the bond-breaking sequences of biomass-derived oxygenates on metal surfaces will enable a guided optimization of existing catalysts and the development of more active/selective processes for biomass transformations to fuels. Such investigations have been carried out with the aid of ultrahigh vacuum and its concomitant techniques. The high catalytic activity of platinum in biomass-derived oxygenate transformations has sparked a lot of interest. We herein exploit infrared reflection absorption spectroscopy(IRAS), temperature-programmed desorption(TPD), and density functional theory(DFT) to study the adsorption and decomposition of acetic acid on a Pt(111) surface, which was then compared with Ni(111), a model non-noble metal. We found that acetic acid adsorbs molecularly on the Pt(111) surface, interacting through the lone pair of electrons of one oxygen atomat 90 K. At 140 K, the molecular form is still predominant, with some dissociative adsorption (in the form of acetate and hydrogen). Annealing to 193 K led to complete dehydrogenation of molecular acetic acid species leaving adsorbed acetate. At 440 K, decomposition of the acetate species occurs via decarbonylation and decarboxylation as evidenced by desorption peaks for H₂,CO, CO₂ and CHX fragments (x=1, 2) in theTPD.The assignments for the experimental IR peaks were made using visualization of the DFT-calculated vibrational modes. The results showed that acetate adsorbs in a bridged bidentate (μ²η²(O,O)) configuration. The coexistence of linear and bridge bonded CO was also predicted by the DFT results. Similar molecular acid adsorption energy was predicted in the case of Ni(111) whereas a significant difference was found for acetate adsorption.

Keywords: acetic acid, platinum, nickel, infared-absorption spectrocopy, temperature programmed desorption, density functional theory

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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: Oleksii Bychkov

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The fundamental difference between randomness and vagueness is that the former requires statistical research. These issues were studied by Zadeh L, Dubois D., Prad A. The theory of possibility works with expert assessments, hypotheses, etc. gives an idea of the characteristics of the problem situation, the nature of the goals and real limitations. Possibility theory examines experiments that are not repeated. The article discusses issues related to the formalization of a fuzzy, uncertain idea of reality. The author proposes to expand the classical model of the theory of possibilities by introducing a measure of necessity. The proposed model of the theory of possibilities allows us to extend the measures of possibility and necessity onto a Boolean while preserving the properties of the measure. Thus, upper and lower estimates are obtained to describe the fact that the event will occur. Knowledge of the patterns that govern mass random, uncertain, fuzzy events allows us to predict how these events will proceed. The article proposed for publication quite fully reveals the essence of the construction and use of the theory of probability and the theory of possibility.

Keywords: possibility, artificial, modeling, axiomatics, intellectual approach

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Authors: Assem M. F. Sallam, Ah. El-S. Makled

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In this paper, there is an implementation, verification, and graphical demonstration of a software application, which can be used swiftly over different preliminary orbit determination methods. A passive orbit determination method is used in this study to determine the location of a satellite or a flying body. It is named a passive orbit determination because it depends on observation without the use of any aids (radio and laser) installed on satellite. In order to understand how these methods work and how their output is accurate when compared with available verification data, the built models help in knowing the different inputs used with each method. Output from the different orbit determination methods (Gibbs, Lambert, and Gauss) will be compared with each other and verified by the data obtained from Satellite Tool Kit (STK) application. A modified model including all of the orbit determination methods using the same input will be introduced to investigate different models output (orbital parameters) for the same input (azimuth, elevation, and time). Simulation software is implemented using MATLAB. A Graphical User Interface (GUI) application named OrDet is produced using the GUI of MATLAB. It includes all the available used inputs and it outputs the current Classical Orbital Elements (COE) of satellite under observation. Produced COE are then used to propagate for a complete revolution and plotted on a 3-D view. Modified model which uses an adapter to allow same input parameters, passes these parameters to the preliminary orbit determination methods under study. Result from all orbit determination methods yield exactly the same COE output, which shows the equality of concept in determination of satellite’s location, but with different numerical methods.

Keywords: orbit determination, STK, Matlab-GUI, satellite tracking

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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: Rahma Tibigui, Ikram Hadj Said, Rachid Belkada, Dalila Hammoutene

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The vulnerability of industrial facilities is highly concerned with multiple risks from corrosion. The commonly adopted solution is based on the use of organic inhibitors, which are gradually being replaced by environmentally friendly organic inhibitors. In our work, we carried out a quantum chemical study based on the Density Functional Theory (DFT) method at the B3LYP/6-311G (d,p) level of theory. The inhibitory performance of a derivative of the tetrazole molecule has been investigated and reported as a carbon steel-friendly corrosion inhibitor in hydrochloric acid (HCl) medium. The relationship is likely to exist between the molecular structure of this compound as well as its various global reactivity descriptors, and its corrosion inhibition efficiency, which was examined and then discussed. The results show low values of ΔE, which represent strong adsorption of the inhibitor on the steel surface. Moreover, the flat adsorption orientation confirmed the great ability to donate (accept) electrons to (from) steel, fabricating an anchored barrier to prevent steel from corrosion.

Keywords: eco-friendly, corrosion inhibitors, tetrazole, DFT

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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: Lauren E. Church

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Background: Extravehicular activities (EVAs) are a critical aspect of missions aboard the International Space Station (ISS). It has long been noted that the spaceflight environment and the physical demands of EVA cause physiological and metabolic changes in humans; this review aims to combine these findings with nutritional studies in analogues of the spaceflight and EVA environments to make nutritional recommendations for astronauts scheduled for and immediately returning from EVAs. Results: Energy demands increase during orbital spaceflight and see further increases during EVA. Another critical element of EVA nutrition is adequate hydration. Orbital EVA appears to provide adequate hydration under current protocol, but during lunar surface EVA (LEVA) and in a 10km lunar walk-back test astronauts have stated that up to 20% more water was needed. Previous attempts for in-suit edible sustenance have not been adequately taken up by astronauts to be economically viable. In elite endurance athletes, a mixture of glucose and fructose is used in gels, improving performance. Discussion: A combination of non-caffeinated energy drink and simple water should be available for astronauts during EVA, allowing more autonomy. There should also be provision of gels or a similar product containing appropriate sodium levels to maintain hydration, but not so much as to hyperhydrate through renal water reabsorption. It is also suggested that short breaks be built into the schedule of EVAs for these gels to be consumed, as it is speculated that reason for low uptake of in-suit sustenance is the lack of time available in which to consume it.

Keywords: astronaut, nutrition, space, sport

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Authors: Ali Nouri

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Neuroeducation is one of the most exciting research fields which is continually evolving. However, there is a need to develop its theoretical bases in connection to practice. The present paper is a starting attempt in this regard to provide a space from which to think about neuroeducational theory and invoke more investigation in this area. Accordingly, a comprehensive theory of neuroeducation could be defined as grouping or clustering of concepts and propositions that describe and explain the nature of human learning to provide valid interpretations and implications useful for educational practice in relation to philosophical aspects or values. Whereas it should be originated from the philosophical foundations of the field and explain its normative significance, it needs to be testable in terms of rigorous evidence to fundamentally advance contemporary educational policy and practice. There is thus pragmatically a need to include a course on neuroeducational theory into the curriculum of the field. In addition, there is a need to articulate and disseminate considerable discussion over the subject within professional journals and academic societies.

Keywords: neuroeducation studies, neuroeducational theory, theory building, neuroeducation research

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Authors: Javed Iqbal

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The growing need for energy by the human society and depletion of conventional energy sources demands a renewable, safe, infinite, low-cost and omnipresent energy source. One of the most suitable ways to solve the foreseeable world’s energy crisis is to use the power of the sun. Photovoltaic devices are especially of wide interest as they can convert solar energy to electricity. Recently the best performing solar cells are silicon-based cells. However, silicon cells are expensive, rigid in structure and have a large timeline for the payback of cost and electricity. Organic photovoltaic cells are cheap, flexible and can be manufactured in a continuous process. Therefore, organic photovoltaic cells are an extremely favorable replacement. Organic photovoltaic cells utilize sunlight as energy and convert it into electricity through the use of conductive polymers/ small molecules to separate electrons and electron holes. A major challenge for these new organic photovoltaic cells is the efficiency, which is low compared with the traditional silicon solar cells. To overcome this challenge, usually two straightforward strategies have been considered: (1) reducing the band-gap of molecular donors to broaden the absorption range, which results in higher short circuit current density (JSC) of devices, and (2) lowering the highest occupied molecular orbital (HOMO) energy of molecular donors so as to increase the open-circuit voltage (VOC) of applications devices.8 Keeping in mind the cost of chemicals it is hard to try many materials on test basis. The best way is to find the suitable material in the bulk. For this purpose, we use computational approach to design molecules based on our organic chemistry knowledge and determine their physical and electronic properties. In this study, we did DFT calculations with different options to get high open circuit voltage and after getting suitable data from calculation we finally did synthesis of a novel D–π–A–π–D type low band-gap small molecular donor material (ZOPTAN-TPA). The Aarylene vinylene based bis(arylhalide) unit containing a cyanostilbene unit acts as a low-band- gap electron-accepting block, and is coupled with triphenylamine as electron-donating blocks groups. The motivation for choosing triphenylamine (TPA) as capped donor was attributed to its important role in stabilizing the separated hole from an exciton and thus improving the hole-transporting properties of the hole carrier.3 A π-bridge (thiophene) is inserted between the donor and acceptor unit to reduce the steric hindrance between the donor and acceptor units and to improve the planarity of the molecule. The ZOPTAN-TPA molecule features a low HOMO level of 5.2 eV and an optical energy gap of 2.1 eV. Champion OSCs based on a solution-processed and non-annealed active-material blend of [6,6]-phenyl-C61-butyric acid methyl ester (PCBM) and ZOPTAN-TPA in a mass ratio of 2:1 exhibits a power conversion efficiency of 1.9 % and a high open-circuit voltage of over 1.0 V.

Keywords: high open circuit voltage, donor, triphenylamine, organic solar cells

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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: Divine Kwaku Ahadzie

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Project management (PM) as a concept has evolved from the early 20th Century into a recognized academic and professional discipline, and indications are that it has come to stay in the 21st Century as a world-wide paradigm shift for managing successful construction projects. However, notwithstanding the strong inroads that PM has made in legitimizing its academic and professional status in construction management practice, the underlining philosophies are still based on cases and conventional practices. An important theoretical issue yet to be addressed is the lack of a universal theory that offers philosophical legitimacy for the PM concept as a uniquely specialized management concept. Here, it is hypothesized that the law of entropy, the theory of uncertainties and the theory of risk management offer plausible explanations for addressing the lacuna of what constitute PM theory. The theoretical bases of these plausible underlying theories are argued and attempts made to establish the functional relationships that exist between these theories and the PM concept. The paper then draws on data related to the success and/or failure of a number of construction projects to validate the theory.

Keywords: concepts, construction, project management, universal theory

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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: R. Manjula, Kaustav Bagchi, Sushant Ramesh, Anush Baskaran

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In the past century, the emergence of information technology has had a significant positive impact on human life. While companies tend to be more involved in the completion of projects, the turn of the century has seen importance being given to investment in information security policies. These policies are essential to protect important data from adversaries, and thus following these policies has become one of the most important attributes revolving around information security models. In this research, we have focussed on the factors affecting information security policy compliance in two models : The theory of planned behaviour and the integration of the social bond theory and the involvement theory into a single model. Finally, we have given a proposal of where these theories would be successful.

Keywords: information technology, information security, involvement theory, policies, social bond theory

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Authors: Aliakbar Hafezi, Jalal Taherian, Mahsa Elahi, Jamshid Abedi

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Background: Patients with breast cancer with different molecular subtypes may have different pathological responses to neoadjuvant chemotherapy (NAC). The aim of this study was to evaluate the pathological response to NAC in patients with locally advanced breast cancer based on molecular subtypes. Method: In this retrospective cohort study, 210 female patients with breast cancer candidate for NAC referred to the radiation oncology departments in southern Iran between August 2019 and September 2024 were evaluated in terms of pathologic complete response (pCR) based on immunohistochemical molecular markers (estrogen and progesterone receptors, Her-2/neu and Ki-67), overall survival (OS) and disease-free survival (DFS). Results: The mean age of the patients was 38.22 ± 10.34 years, and 68 patients (32.4%) had a positive family history of breast cancer. The pCR rate was 17.6% (37 patients), which in the subtypes of luminal A, luminal B, Her-2/neu positive and triple negative was 7.7%, 16.9%, 26.5% and 21.05%, respectively. Patients with pCR had significantly better OS (78.4% vs. 49.1%, P = 0.014) and DFS (83.8% vs. 51.4%, P = 0.020) than patients with partial/no pathological response. Conclusion: It seems that the molecular subtype plays a decisive role in the clinical outcome and the pathological response to NAC in patients with locally advanced breast cancer.

Keywords: locally advanced breast cancer, neoadjuvant chemotherapy, pathologic complete response, clinical outcomes

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Authors: Hamdi Omar Omar, Hela Fakhfakh, Chokri Yaich

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This work reflects the integration of different techniques, such as field sampling and observations, magnetic susceptibility measurement, cyclostratigaraphy and sequence stratigraphy. The combination of these results allows us to reconstruct the environmental evolution of the Sidi Khalif Formation in the North-South Axis (NOSA), aged of Upper Tithonian, Berriasian and Lower Valanginian. Six sedimentary facies were identified and are primarily influenced by open marine sedimentation receiving increasing terrigenous influx. Spectral analysis, based on MS variation (for the outcropped section) and wireline logging gamma ray (GR) variation (for the sub-area section) show a pervasive dominance of 405-kyr eccentricity cycles with the expression of 100-kyr eccentricity, obliquity and precession. This study provides (for the first time) a precise duration of 2.4 myr for the outcropped Sidi Khalif Formation with a sedimentation rate of 5.4 cm/kyr and the sub-area section to 3.24 myr with a sedimentation rate of 7.64 cm/kyr. We outlined 27 5th-order depositional sequences, 8 Milankovitch depositional sequences and 2 major 3rd-order cycles for the outcropping section, controlled by the long eccentricity (405 kyr) cycles and the precession index cycles. This study has demonstrated the potential of MS and GR to be used as proxies to develop an astronomically calibrated time-scale for the Mesozoic era.

Keywords: Berriasian, magnetic susceptibility, orbital tuning, Sidi Khalif Formation

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Authors: Shabnam

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The purpose of this study was to see importance of successful intelligence in education which can enhance achievement. There are a number of researches which have tried to apply psychological theories of education and many researches emphasized the role of thinking and intelligence. While going through the various researches, it was found that many students could learn more effectively than they do, if they were taught in a way that better matched their patterns of abilities. Attempts to apply psychological theories to education can falter on the translation of the theory into educational practice. Often, this translation is not clear. Therefore, when a program does not succeed, it is not clear whether the lack of success was due to the inadequacy of the theory or the inadequacy of the implementation of the theory. A set of basic principles for translating a theory into practice can help clarify just what an educational implementation should (and should not) look like. Sternberg’s theory of successful intelligence; analytical, creative and practical intelligence provides a way to create such a match. The results suggest that theory of successful intelligence provides successful interventions in classrooms and provides a proven model for gifted education. This article presents principles for translating a triarchic theory of successful intelligence into educational practice.

Keywords: successful intelligence, analytical, creative and practical intelligence, achievement, success, resilience

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Authors: Hafiz Md. HasanBabu, Khandaker Mohammad Mohi Uddin, Md. IstiakJaman Ami, Rahat Hossain Faisal

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Computing in biomolecular programming performs through the different types of reactions. Proteins and nucleic acids are used to store the information generated by biomolecular programming. DNA (Deoxyribose Nucleic Acid) can be used to build a molecular computing system and operating system for its predictable molecular behavior property. The DNA device has clear advantages over conventional devices when applied to problems that can be divided into separate, non-sequential tasks. The reason is that DNA strands can hold so much data in memory and conduct multiple operations at once, thus solving decomposable problems much faster. Programmable Logic Array, abbreviated as PLA is a programmable device having programmable AND operations and OR operations. In this paper, a DNA PLA is designed by different molecular operations using DNA molecules with the proposed algorithms. The molecular PLA could take advantage of DNA's physical properties to store information and perform calculations. These include extremely dense information storage, enormous parallelism, and extraordinary energy efficiency.

Keywords: biological systems, DNA computing, parallel computing, programmable logic array, PLA, DNA

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Authors: Yuhan Liu, Zhongde Wang

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This paper mainly analyzes the research and application of narrative theory in the field of urban space. This study used the PRISMA systematic review method, systematically studied 3098 Chinese literature through the search and screening of relevant domestic key literature databases, and reviewed the research status of narrative theory in urban space from three aspects: "theoretical perspective", "research object" and "research application". Finally, this paper points out the future development direction of narrative theory research based on the shortcomings of existing research in order to provide new ideas for future research.

Keywords: narrative theory, urban space, PRISMA, systematic review

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Authors: Morteza Rahiminejad

Abstract:

There are over 1200 cities and municipalities all around Iran, including 30 mega cities, which municipal organizations, Interior ministries, and city councils supervise. Even so, there has been neither any research about the process of success nor performance assessment in municipalities. In this research an attempt is made to build a comprehensive theory (or model) to show the reasons or success process among the local governments. The present research is based on the contingency approach in which the relevant circumstances are important, and both environment and situations call for their own management methods. The methodology of research is grounded theory, which uses Atlas.ti software as a tool.

Keywords: success, municipality, Iran, theory building

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Authors: Vigen Barkhudaryan

Abstract:

The influence of external effects (γ-, UV–radiations, high temperature) in presence of air oxygen on structural transformations of low-density polyethylene (LDPE) have been investigated dependent on the polymers’ thickness, the intensity and the dose of external actions. The methods of viscosimetry, light scattering, turbidimetry and gelation measuring were used for this purpose. The comparison of influence of external effects on LDPE shows, that the destruction and cross-linking processes of macromolecules proceed simultaneously with all kinds of external effects. A remarkable growth of average molecular mass of LDPE along with the irradiation doses and heat treatment exposure growth was established. It was linear for the mass average molecular mass and at the initial doses is mainly the result of the increase of the macromolecular branching. As a result, the macromolecular hydrodynamic volumes have been changed, and therefore the dependence of viscosity average molecular mass on the doses was going through the minimum at initial doses. A significant change of molecular mass, sizes and shape of macromolecules of LDPE occurs under the influence of external effects. The influence is limited only by diffusion of oxygen during -irradiation and heat treatment. At UV–irradiation the influence is limited both by diffusion of oxygen and penetration of radiation. Consequently, the molecular transformations are deeper and evident in case of -irradiation, as soon as the polymer is transformed in a whole volume. It was also established, that the mechanism of molecular transformations in polymers from the surface layer distinctly differs from those of the sample deeper layer. A comparison of the results of these investigations allows us to conclude, that the mechanisms of influence of investigated external effects on polyethylene are similar.

Keywords: cross-linking, destruction, high temperature, LDPE, γ-radiations, UV-radiations

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Authors: Asho Ali

Abstract:

Tuberculosis is a disease of grave concern which infects one-third of the global population. The high incidence of tuberculosis is further compounded by the increasing emergence of drug resistant strains including multi drug resistant (MDR). Global incidence MDR-TB is ~4%. Molecular epidemiological studies, based on the assumption that patients infected with clustered strains are epidemiologically linked, have helped understand the transmission dynamics of disease. It has also helped to investigate the basis of variation in Mycobacterium tuberculosis (MTB) strains, differences in transmission, and severity of disease or drug resistance mechanisms from across the globe. This has helped in developing strategies for the treatment and prevention of the disease including MDR.

Keywords: Mycobcaterium tuberculosis, molecular epidemiology, drug resistance, disease

Procedia PDF Downloads 403