Search results for: ideal gas molecular movement (IGMM)

Authors: Mayank, Navneet Kaur, Narinder Singh

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The V599 mutations in the BRAF protein are extremely oncogenic, responsible for countless of malignant conditions. Along with wild type, V599E, V599D, and V599R are the important mutated variants of the BRAF proteins. The BRAF inhibitory anticancer agents are continuously developing, and sorafenib is a BRAF inhibitor that is under clinical use. The crystal structure of sorafenib bounded to wild type, and V599 is known, showing a similar interaction pattern in both the case. The mutated 599th residue, in both the case, is also found not interacting directly with the co-crystallized sorafenib molecule. However, the IC50 value of sorafenib was found extremely different in both the case, i.e., 22 nmol/L for wild and 38 nmol/L for V599E protein. Molecular docking study and MMGBSA binding energy results also revealed a significant difference in the binding pattern of sorafenib in both the case. Therefore, to explore the role of distinctively situated 599th residue, we have further conducted comprehensive computational studies. The molecular dynamics simulation, residue interaction network (RIN) analysis, and residue correlation study results revealed the importance of the 599th residue on the therapeutic outcome and overall dynamic of the BRAF protein. Therefore, although the position of 599th residue is very much distinctive from the ligand-binding cavity of BRAF, still it has exceptional control over the overall functional outcome of the protein. The insight obtained here may seem extremely important and guide us while designing ideal BRAF inhibitory anticancer molecules.

Keywords: BRAF, oncogenic, sorafenib, computational studies

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Authors: Maria Jose Mendoza Gordillo

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Introduction: Research regarding breastfeeding is devoted to how essential breastfeeding is to guarantee wellbeing for the mother and the baby from a medical standpoint relegating the cultural, material and social barriers for breastfeeding. Consequently, worldwide breastfeeding rates are low, and Ecuador is not the exception, especially among working mothers. Worldwide, health care providers have low rates of breastfeeding due to several barriers to lactation, such as the work schedule, a lack of private places for pumping while at work, and negative emotions. Goals and Methods: This study aimed to explore how do Ecuadorian women embrace their identities as nutritionists and mothers within their breastfeeding experience. The primary data come from 20 synchronous semi-structured interviews, which follow a topic guide. The interviews were recorded and transcribed verbatim. The data analysis followed the Phronetic Iterative Approach. Results: Women shifted the preconceived idea of the ideal breastfeeding that came from the medicalized discourse of breastfeeding, and that was constructed in their training as nutritionists. Although these women believe that breast milk and breastfeeding is the best way to feed a baby, the internalized ideal of breastfeeding shifted through the experience of motherhood. When these women developed their identity as mothers, they understood that the ideal breastfeeding is different from the medicalized discourse. Although they have that clash between the ideal and the external reality, they continued breastfeeding their babies and those experiences made them improve their professional practice. Conclusions: The narratives that women shared illustrate how complex it was to manage the different roles and identities that they wanted to fulfill to keep their identity of a good mother who breastfeeds her baby and, at the same time, a good healthcare provider identity. The process of breastfeeding for this group of women who are mothers and healthcare professionals appears to be a unique relational and identity negotiation process.

Keywords: breastfeeding, identity, nutritionist, qualitative

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Authors: Victoria Goodall, Paul Fatti, Norman Owen-Smith

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Hidden Markov Models have become popular for the analysis of animal tracking data. These models are being used to model the movements of a variety of species in many areas around the world. A common assumption of the model is that the observations need to have regular time steps. In many ecological studies, this will not be the case. The objective of the research is to modify the movement model to allow for irregularly spaced locations and investigate the effect on the inferences which can be made about the latent states. A modification of the likelihood function to allow for these irregular spaced locations is investigated, without using interpolation or averaging the movement rate. The suitability of the modification is investigated using GPS tracking data for lion (Panthera leo) in South Africa, with many observations obtained during the night, and few observations during the day. Many nocturnal predator tracking studies are set up in this way, to obtain many locations at night when the animal is most active and is difficult to observe. Few observations are obtained during the day, when the animal is expected to rest and is potentially easier to observe. Modifying the likelihood function allows the popular Hidden Markov Model framework to be used to model these irregular spaced locations, making use of all the observed data.

Keywords: hidden Markov Models, irregular observations, animal movement modelling, nocturnal predator

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Authors: Rajkumar Ghosh

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Earthquakes are natural disasters that pose a significant risk to human life and infrastructure. Effective earthquake mitigation measures require a thorough understanding of the dynamics of seismic occurrences, including thrust movement. Traditionally, estimating thrust movement has relied on typical techniques that may not capture the full complexity of these events. Therefore, investigating alternative approaches, such as incorporating out-of-sequence thrust movement data, could enhance earthquake mitigation strategies. This review aims to provide an overview of the applications of out-of-sequence thrust movement in earthquake mitigation. By examining existing research and studies, the objective is to understand how precise estimation of thrust movement can contribute to improving structural design, analyzing infrastructure risk, and developing early warning systems. The study demonstrates how to estimate out-of-sequence thrust movement using multiple data sources, including GPS measurements, satellite imagery, and seismic recordings. By analyzing and synthesizing these diverse datasets, researchers can gain a more comprehensive understanding of thrust movement dynamics during seismic occurrences. The review identifies potential advantages of incorporating out-of-sequence data in earthquake mitigation techniques. These include improving the efficiency of structural design, enhancing infrastructure risk analysis, and developing more accurate early warning systems. By considering out-of-sequence thrust movement estimates, researchers and policymakers can make informed decisions to mitigate the impact of earthquakes. This study contributes to the field of seismic monitoring and earthquake risk assessment by highlighting the benefits of incorporating out-of-sequence thrust movement data. By broadening the scope of analysis beyond traditional techniques, researchers can enhance their knowledge of earthquake dynamics and improve the effectiveness of mitigation measures. The study collects data from various sources, including GPS measurements, satellite imagery, and seismic recordings. These datasets are then analyzed using appropriate statistical and computational techniques to estimate out-of-sequence thrust movement. The review integrates findings from multiple studies to provide a comprehensive assessment of the topic. The study concludes that incorporating out-of-sequence thrust movement data can significantly enhance earthquake mitigation measures. By utilizing diverse data sources, researchers and policymakers can gain a more comprehensive understanding of seismic dynamics and make informed decisions. However, challenges exist, such as data quality difficulties, modelling uncertainties, and computational complications. To address these obstacles and improve the accuracy of estimates, further research and advancements in methodology are recommended. Overall, this review serves as a valuable resource for researchers, engineers, and policymakers involved in earthquake mitigation, as it encourages the development of innovative strategies based on a better understanding of thrust movement dynamics.

Keywords: earthquake, out-of-sequence thrust, disaster, human life

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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: Esra Güney, Tuba Uçar

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Aim: This study has been conducted for the purpose of determining the effects of fetal movement counting on antenatal maternal attachment. Material and Method: This research was conducted on the basis of the real test model with the pre-test /post-test control groups. The study population consists of pregnant women registered in the six different Family Health Centers located in the central Malatya districts of Yeşilyurt and Battalgazi. When power analysis is done, the sample size was calculated for each group of at least 55 pregnant women (55 tests, 55 controls). The data were collected by using Personal Information Form and MAAS (Maternal Antenatal Attachment Scale) between July 2015-June 2016. Fetal movement counting training was given to pregnant women by researchers in the experimental group after the pre-test data collection. No intervention was applied to the control group. Post-test data for both groups were collected after four weeks. Data were evaluated with percentage, chi-square arithmetic average, chi-square test and as for the dependent and independent group’s t test. Result: In the MAAS, the pre-test average of total scores in the experimental group is 70.78±6.78, control group is also 71.58±7.54 and so there was no significant difference in mean scores between the two groups (p>0.05). MAAS post-test average of total scores in the experimental group is 78.41±6.65, control group is also is 72.25±7.16 and so the mean scores between groups were found to have statistically significant difference (p<0.05). Conclusion: It was determined that fetal movement counting increases the maternal antenatal attachments.

Keywords: antenatal maternal attachment, fetal movement counting, pregnancy, midwifery

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Authors: Ravindra B. Patil, P. Krishnamoorthy, Shriram Sethuraman

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This work proposes a novel Gaussian Mixture Model (GMM) based approach for accurate tracking of the arterial wall and subsequent computation of the distension waveform using Radio Frequency (RF) ultrasound signal. The approach was evaluated on ultrasound RF data acquired using a prototype ultrasound system from an artery mimicking flow phantom. The effectiveness of the proposed algorithm is demonstrated by comparing with existing wall tracking algorithms. The experimental results show that the proposed method provides 20% reduction in the error margin compared to the existing approaches in tracking the arterial wall movement. This approach coupled with ultrasound system can be used to estimate the arterial compliance parameters required for screening of cardiovascular related disorders.

Keywords: distension waveform, Gaussian Mixture Model, RF ultrasound, arterial wall movement

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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: Jocelyn Solomons, Kraak

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Rhythmic movement, also referred to as “dance”, involves the execution of different motor skills as well as the integration and sequencing of actions between limbs, timing and spatial precision. The aim of this study was therefore to investigate and compare the effect of a 16-week rhythmic movement intervention on flexibility, dynamic balance, agility, power and local muscular endurance of academy rugby players in the Western Cape, according to positional groups. Players (N ¼ 54) (age 18.66 0.81 years; height 1.76 0.69 cm; weight 76.77 10.69 kg), were randomly divided into a treatment-control [TCA] (n ¼ 28) and a control-treatment [CTB] (n ¼ 26) group. In this crossover experimental design, the interaction effect of the treatment order and the treatment time between the TCA and CTB group, was determined. Results indicated a statistically significant improvement (p < 0.05) in agility2 (p ¼ 0.06), power2 (p ¼ 0.05), local muscular endurance1 (p ¼ 0.01) & 3 (p ¼ 0.01) and dynamic balance (p < 0.01). Likewise, forwards and backs also showed statistically significant improvements (p < 0.05) per positional groups. Therefore, a rhythmic movement intervention has the potential to improve rugby-specific bio-motor skills and furthermore, improve positional specific skills should it be designed with positional groups in mind. Future studies should investigate, not only the effect of rhythmic movement on improving specific rugby bio-motor skills, but the potential of its application as an alternative training method during off- season (or detraining phases) or as a recovery method.

Keywords: agility, dance, dynamic balance, flexibility, local muscular endurance, power, training

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Authors: S. Behnia, S. Fathizadeh, A. Akhshani

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In the recent decades, DNA has increasingly interested in the potential technological applications that not directly related to the coding for functional proteins that is the expressed in form of genetic information. One of the most interesting applications of DNA is related to the construction of nanostructures of high complexity, design of functional nanostructures in nanoelectronical devices, nanosensors and nanocercuits. In this field, DNA is of fundamental interest to the development of DNA-based molecular technologies, as it possesses ideal structural and molecular recognition properties for use in self-assembling nanodevices with a definite molecular architecture. Also, the robust, one-dimensional flexible structure of DNA can be used to design electronic devices, serving as a wire, transistor switch, or rectifier depending on its electronic properties. In order to understand the mechanism of the charge transport along DNA sequences, numerous studies have been carried out. In this regard, conductivity properties of DNA molecule could be investigated in a simple, but chemically specific approach that is intimately related to the Su-Schrieffer-Heeger (SSH) model. In SSH model, the non-diagonal matrix element dependence on intersite displacements is considered. In this approach, the coupling between the charge and lattice deformation is along the helix. This model is a tight-binding linear nanoscale chain established to describe conductivity phenomena in doped polyethylene. It is based on the assumption of a classical harmonic interaction between sites, which is linearly coupled to a tight-binding Hamiltonian. In this work, the Hamiltonian and corresponding motion equations are nonlinear and have high sensitivity to initial conditions. Then, we have tried to move toward the nonlinear dynamics and phase space analysis. Nonlinear dynamics and chaos theory, regardless of any approximation, could open new horizons to understand the conductivity mechanism in DNA. For a detailed study, we have tried to study the current flowing in DNA and investigated the characteristic I-V diagram. As a result, It is shown that there are the (quasi-) ohmic areas in I-V diagram. On the other hand, the regions with a negative differential resistance (NDR) are detectable in diagram.

Keywords: DNA conductivity, Landauer resistance, negative dierential resistance, Chaos theory, mean Lyapunov exponent

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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: Sanjay Patil, Shakil A. Kagzi, Harit K. Raval

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Tailor Welded Blanks (TWB) are utilized in automotive industries widely because of their advantage of weight and cost reduction and maintaining required strength and structural integrity. TWB consist of two or more sheet having dissimilar or similar material and thickness; welded together to form a single sheet before forming it to desired shape. Forming of the tailor welded blank is affected by ratio of thickness of blanks, ratio of their strength, etc. mainly due to in-homogeneity of material. In the present work the relative effect of these parameters on weld line movement is studied during deep drawing of TWB using FE simulation using HYPERWORKS. The simulation is validated with results from the literature. Simulations were than performed based on Taguchi orthogonal array followed by the ANOVA analysis to determine the significance of these parameters on forming of TWB.

Keywords: ANOVA, deep drawing, Tailor Welded Blank (TWB), weld line movement

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Authors: Dogan Can Hatunoglu, Cengiz Hakan Gurkanlı, Hatice Merve Demirci

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Today, the maker movement is regarded as a socio-cultural movement that represents designing and building objects for innovations. In these creativity-based activities of the movement, individuals from different backgrounds such as; inventors, programmers, craftspeople, DIY’ers, tinkerers, engineers, designers, and hackers, form a community and work collaboratively for mutual, open-source innovations. Today, with the accessibility of recently emerged technologies and digital fabrication tools, the Maker Movement is continuously expanding its scope and has evolved into a new experience, and for many, it is now considered as new kind of industrial revolution. In this new experience, makers create new things within their community by using new digital tools and technologies in spots called makerspaces. In these makerspaces, activities of learning, experience sharing, and mentoring are evolved into maker events. Makers who share common interests in making benefit from makerspaces as meeting and working spots. In literature, there are many sources on Maker Movement, maker communities, and their activities, especially in the field of business administration. However, there is a gap in the literature about the maker communities in Turkey. This research aims to be an information source on the dynamics and process design of “making” activities in Turkish maker communities and also aims to provide insights to sustain and enhance local maker communities in the future. Within this aim, semi-structured interviews were conducted with founders and facilitators from selected Turkish maker communities. (1) The perception towards Maker Movement, makers, activity of making, and current situation of maker communities, (2) motivations of individuals who participate the maker communities, and (3) key drivers (collaboration and decision-making in design processes) of maker activities from the perspectives of main actors (founders, facilitators) are all examined deeply with question on personal experiences and perspectives. After a qualitative approached data analysis concerning the maker communities in Turkey, this research reveals that there are two main conclusions regarding (1) the foundation of the Turkish maker mindset and (2) emergence of self-sustaining communities.

Keywords: Maker Movement, maker community, makerspaces, open-source design, sustainability

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Authors: Mehran Nasiri, Ardeshir Poornemat

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The aim of this study was to investigate the current and ideal situations of the process of talent identification in Iranian football from the point of view of Iranian instructors of the Asian Football Confederation (AFC). This research was a descriptive-analytical study; in data collection phase a questionnaire was used, whose face validity was confirmed by experts of Physical Education and Sports Science. The reliability of questionnaire was estimated through the use of Cronbach's alpha method (0.91). This study involved 122 participants of Iranian instructors of the AFC who were selected based on stratified random sampling method. Descriptive statistics were used to describe the variables and inferential statistics (Chi-square) were used to test the hypotheses of the study at significant level (p ≤ 0.05). The results of Chi-square test related to the point of view of Iranian instructors of the AFC showed that the grass-roots scientific method was the best way to identify football players (0.001), less than 10 years old were the best ages for talent identification (0.001), the Football Federation was revealed to be the most important organization in talent identification (0.002), clubs were shown to be the most important institution in developing talents (0.001), trained scouts of Football Federation were demonstrated to be the best and most appropriate group for talent identification (0.001), and being referred by the football academy coaches was shown to be the best way to attract talented football players in Iran (0.001). It was also found that there was a huge difference between the current and ideal situation of the process of talent identification in Iranian football from the point of view of Iranian instructors of the AFC. Hence, it is recommended that the policy makers of talent identification for Iranian football provide a comprehensive, clear and systematic model of talent identification and development processes for the clubs and football teams, so that the talent identification process helps to nurture football talents more efficiently.

Keywords: current situation, talent finding, ideal situation, instructors (AFC)

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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: Gheida J. Shahrour, Martin J. Russell

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The 3D body movement signals captured during human-human conversation include clues not only to the content of people’s communication but also to their culture and personality. This paper is concerned with automatic extraction of this information from body movement signals. For the purpose of this research, we collected a novel corpus from 27 subjects, arranged them into groups according to their culture. We arranged each group into pairs and each pair communicated with each other about different topics. A state-of-art recognition system is applied to the problems of person, culture, and topic recognition. We borrowed modeling, classification, and normalization techniques from speech recognition. We used Gaussian Mixture Modeling (GMM) as the main technique for building our three systems, obtaining 77.78%, 55.47%, and 39.06% from the person, culture, and topic recognition systems respectively. In addition, we combined the above GMM systems with Support Vector Machines (SVM) to obtain 85.42%, 62.50%, and 40.63% accuracy for person, culture, and topic recognition respectively. Although direct comparison among these three recognition systems is difficult, it seems that our person recognition system performs best for both GMM and GMM-SVM, suggesting that inter-subject differences (i.e. subject’s personality traits) are a major source of variation. When removing these traits from culture and topic recognition systems using the Nuisance Attribute Projection (NAP) and the Intersession Variability Compensation (ISVC) techniques, we obtained 73.44% and 46.09% accuracy from culture and topic recognition systems respectively.

Keywords: person recognition, topic recognition, culture recognition, 3D body movement signals, variability compensation

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Authors: A. S. Gorobtsov, A. S. Polyanina, A. E. Andreev

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The movement of points feet of the anthropomorphous robot in space occurs along some stable trajectory of a known form. A large number of modifications to the methods of control of biped robots indicate the fundamental complexity of the problem of stability of the program trajectory and, consequently, the stability of the control for the deviation for this trajectory. Existing gait generators use piecewise interpolation of program trajectories. This leads to jumps in the acceleration at the boundaries of sites. Another interpolation can be realized using differential equations with fractional derivatives. In work, the approach to synthesis of generators of program trajectories is considered. The resulting system of nonlinear differential equations describes a smooth trajectory of movement having rectilinear sites. The method is based on the theory of an asymptotic stability of invariant sets. The stability of such systems in the area of localization of oscillatory processes is investigated. The boundary of the area is a bounded closed surface. In the corresponding subspaces of the oscillatory circuits, the resulting stable limit cycles are curves having rectilinear sites. The solution of the problem is carried out by means of synthesis of a set of the continuous smooth controls with feedback. The necessary geometry of closed trajectories of movement is obtained due to the introduction of high-order nonlinearities in the control of stabilization systems. The offered method was used for the generation of trajectories of movement of point’s feet of the anthropomorphous robot. The synthesis of the robot's program movement was carried out by means of the inverse method.

Keywords: control, limits cycle, robot, stability

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Authors: Claire Stafford, John Lewis, Ashley Stripling

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The aim of this study is to examine the relationship between both the independent effects and intersection between COVID-19 and the Black Lives Matter (BLM) movement simultaneously to investigate how the two events have coincided with impacting race-based traumatic stress in Black Americans. Four groups will be surveyed: Black Americans who participated in BLM-related activism, Black Americans who did not participate in BLM-related activism, White Americans who participated in BLM-related activism, and White Americans who did not participate in BLM-related activism. Participants are between the ages of 30 and 50. All participants will be administered a Brief Trauma Questionnaire with an additional question asking whether or not they have ever tested positive for COVID-19. Based on prior findings, it is expected that Black Americans will have significantly higher levels of COVID-19 contraction, with Black Americans who participated in BLM-related activism having the highest levels of contractions. Additionally, Black Americans who participated in BLM-related activism will likely have the highest self-reported rates of traumatic experiences due to the compounding effect of both the pandemic and the BLM movement. With the development of the COVID-19 pandemic, stark racial disparities between Black and White Americans have become more defined. Compared to White Americans, Black Americans have more COVID-19-related cases and hospitalizations. Researchers must investigate and attempt to mitigate these disparities while simultaneously critically questioning the structure of our national health care system and how it serves our marginalized communities. Further, a critical gaze must be directed at the geopolitical climate of the United States in order to holistically look at how both the COVID-19 pandemic and the Black Lives Matter (BLM) movement have interacted and impacted race-based stress and trauma in African Americans.

Keywords: COVID-19, black lives matter movement, race-based traumatic stress, activism

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Authors: Betty Anson

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Researchers have found that mature sperm cells are not only devoid of mature MTDNA (mitochondrial DNA) but also lack a particular protein essential for DNA maintenance, known as mitochondrial transcription factor A, or TFAM (transcription factor A mitochondria). As a result, children get the DNA of certain important body functions only from their mothers. More experiments show that TFAM appears to burn out when it is used as a source of energy for sperm movement. This study investigates alternative sources of energy for sperm movement that could sustain the existence of TFAM.

Keywords: mItochondria, DNA, TFAM, sperm

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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: Vigen Barkhudaryan

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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

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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

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Authors: Salem El-Tohami Ashoor

Abstract:

A novel new vanadium (IV) complexes incorporating the chelating diamido cyclopentadienyl {ArN(CH2)3NAr)}2-((ηn-Cp)Cp)} (Ar = 2,6-Pri2C6H3)(Cp = C5H5 and n = 1,2,3,4 and 5) have been studied with calculation of the properties of species involved in various of cyclopentadienyl reaction. These were carried out under investigation of density functional theory (DFT) calculation, and comparing together. Other methods, explicitly including electron correlation, are necessary for more accurate calculations; MB3LYP (Becke) (Lee–Yang–Parr) level of theory often being used to obtain more exact results. These complexes were estimated of electronic energy for molecular system, because it accounts for all electron correlation interactions. The optimised of [V(ArN(CH2)3NAr)2Cl(η5-Cp)] (Ar = 2,6-Pri2C6H3 and Cp= C5H5) was found to be thermally more stable than others of vanadium cyclopentadienyl. In the meantime the complex [V(ArN(CH2)3NAr)2Cl(η1-Cp)] (Ar = 2,6-Pri2C6H3 and Cp= C5H5) which is showed a low thermal stability in case of the just one carbon of cyclopentadienyl can be insertion with vanadium metal centre. By using Dewar-Chatt-Duncanson model, as a basis of the molecular orbital (MO) analysis and showed the highest occupied molecular orbital (HOMO) and lowest occupied molecular orbital LUMO.

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

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Authors: Said Belaaouad

Abstract:

This study aimed to explore the quantitative structure-activity relationship (QSAR) of 1,2,4-Triazine-3(2H)-one derivative as a potential anticancer agent against breast cancer. The electronic descriptors were obtained using the Density Functional Theory (DFT) method, and a multiple linear regression techniques was employed to construct the QSAR model. The model exhibited favorable statistical parameters, including R2=0.849, R2adj=0.656, MSE=0.056, R2test=0.710, and Q2cv=0.542, indicating its reliability. Among the descriptors analyzed, absolute electronegativity (χ), total energy (TE), number of hydrogen bond donors (NHD), water solubility (LogS), and shape coefficient (I) were identified as influential factors. Furthermore, leveraging the validated QSAR model, new derivatives of 1,2,4-Triazine-3(2H)-one were designed, and their activity and pharmacokinetic properties were estimated. Subsequently, molecular docking (MD) and molecular dynamics (MD) simulations were employed to assess the binding affinity of the designed molecules. The Tubulin colchicine binding site, which plays a crucial role in cancer treatment, was chosen as the target protein. Through the simulation trajectory spanning 100 ns, the binding affinity was calculated using the MMPBSA script. As a result, fourteen novel Tubulin-colchicine inhibitors with promising pharmacokinetic characteristics were identified. Overall, this study provides valuable insights into the QSAR of 1,2,4-Triazine-3(2H)-one derivative as potential anticancer agent, along with the design of new compounds and their assessment through molecular docking and dynamics simulations targeting the Tubulin-colchicine binding site.

Keywords: QSAR, molecular docking, ADMET, 1, 2, 4-triazin-3(2H)-ones, breast cancer, anticancer, molecular dynamic simulations, MMPBSA calculation

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Authors: Adam Abate, Elham Rasti, Philip Romero

Abstract:

Beta-glucosidase is the key enzyme component present in cellulase and completes the final step during cellulose hydrolysis by converting the cellobiose to glucose. The regulatory properties of beta-glucosidases are most commonly found for the retaining and inverting enzymes. Hydrolysis of a glycoside typically occurs with general acid and general base assistance from two amino acid side chains, normally glutamic or aspartic acids. In order to obtain more detailed information on the dynamic events origination from the interaction with enzyme active site, we carried out molecular dynamics simulations of beta-glycosidase in protonated state (Glu-H178) and deprotonated state (Glu178). The theoretical models generated from our molecular dynamics simulations complement and advance the structural information currently available, leading to a more detailed understanding of Beta-glycosidase structure and function. This article presents the important role of Asn307 in enzyme activity of beta-glucosidase

Keywords: Beta-glucosidase, GROMACS, molecular dynamics simulation, structural parameters

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Authors: Eunae Lee, Oh-Kuen Kwon, Ki-Sub Kim, Jeong Won Kang

Abstract:

We investigated the dynamic properties of graphene-nanoribbon (GNR) memory encapsulating graphene-nanoflake (GNF) shuttle in the potential to be applicable as a non-volatile random access memory via molecular dynamics simulations. This work explicitly demonstrates that the GNR encapsulating the GNF shuttle can be applied to nonvolatile memory. The potential well was originated by the increase of the attractive vdW energy between the GNRs when the GNF approached the edges of the GNRs. So the bistable positions were located near the edges of the GNRs. Such a nanoelectromechanical non-volatile memory based on graphene is also applicable to the development of switches, sensors, and quantum computing.

Keywords: graphene nanoribbon, graphene nanoflake, shuttle memory, molecular dynamics

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Authors: Ihsan Al-Abboodi, Tahsin Toma-Sabbagh

Abstract:

Laboratory tests have been carried out to investigate the response of 2x2 pile group subjected to triangular soil movement. The pile group was instrumented with displacement and tilting devices at the pile cap and strain gauges on two piles of the group. In this paper, results from four model tests were presented to study the effects of axial loads and soil density on the lateral behavior of piles. The responses in terms of bending moment, shear force, soil pressure, deflection, and rotation of piles were compared. Test results indicate that increasing the soil strength could increase the measured moment, shear, soil pressure, and pile deformations. Most importantly, adding loads to the pile cap induces additional moment to the head of front-pile row unlike the back-pile row which was influenced insignificantly.

Keywords: pile group, passive piles, lateral soil movement, soil density, axial loads

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Authors: Ahmed M. Alavi

Abstract:

India is the motherland of countless beliefs and religious traditions. Hinduism is one of the oldest traditions of India and owns the treasure of numerous organic and inorganic gods. Hinduism was unfamiliar of the manifestation of divine powers in its early accounts. The conceptualization of the divine powers is still debatable query among the experts of the area. This study examines the unseen memoirs of the Hindu god concept and answers the dubious question ‘how Hindu gods subjected to manifestation? Comparing the attitude of the Hindu and Asiatic tantric traditions; these study hypotheses the clear role of tantric Bhakti movements which originated in 3rd to 5th century BC in south India as the key of the conceptualization. The study concludes exploring the vital role of Bhakti movement in rifting the Indian Hindu community to three major fans of manifested gods; the Shaivism, Vishnavism and Saktism and spreading the new trend all over the sub-continent.

Keywords: Bhakti movement, concept of manifestation of divine object, Hindu god concept, Tantrism

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