Search results for: Generalized Weak Interactions

Authors: Lina Wu, Ye Li

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An equivalent relation between a harmonic form and a closed co-closed form is established on a complete non-compact manifold. This equivalence has been generalized for a differential k-form ω from Lq spaces to non-Lq spaces when q=2 in the context of p-balanced growth where p=2. Especially for a simple differential k-form on a complete non-compact manifold, the equivalent relation has been verified with the extended scope of q for from finite q-energy in Lq spaces to infinite q-energy in non-Lq spaces when with 2-balanced growth. Generalized Hadamard Theorem, Cauchy-Schwarz Inequality, and Calculus skills including Integration by Parts as well as Convergent Series have been applied as estimation techniques to evaluate growth rates for a differential form. In particular, energy growth rates as indicated by an appropriate power range in a selected test function lead to a balance between a harmonic differential form and a closed co-closed differential form. Research ideas and computational methods in this paper could provide an innovative way in the study of broadening Lq spaces to non-Lq spaces with a wide variety of infinite energy growth for a differential form.

Keywords: closed forms, co-closed forms, harmonic forms, L^q spaces, p-balanced growth, simple differential k-forms

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Authors: A. D. Zikiryahodjaev, L. V. Bolotina, A. S. Sukhotko

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Purpose. To evaluate the expediency and timeliness of performance of surgical treatment as a component of multi-therapy treatment of patients with stage IV breast cancers. Materials and Methods. This investigation comparatively analyzed the results of complex treatment with or without surgery in patients with metastatic breast cancer. We analyzed retrospectively treatment experience of 196 patients with generalized breast cancer in the department of oncology and breast reconstructive surgery of P.A. Herzen Moscow Cancer Research Institute from 2000 to 2012. The average age was (58±1,1) years. Invasive ductul carcinoma was verified in128 patients (65,3%), invasive lobular carcinoma-33 (16,8%), complex form - 19 (9,7%). Complex palliative care involving drug and radiation therapies was performed in two patient groups. The first group includes 124 patients who underwent surgical intervention as complex treatment, the second group includes 72 patients with only medical therapy. Standard systemic therapy was given to all patients. Results. Overall, 3-and 5-year survival in fist group was 43,8 and 21%, in second - 15,1 and 9,3% respectively [p=0,00002 log-rank]. Median survival in patients with surgical treatment composed 32 months, in patients with only systemic therapy-21. The factors having influencing an influence on the prognosis and the quality of life outcomes for of patients with generalized breast cancer were are also studied: hormone-dependent tumor, Her2/neu hyper-expression, reproductive function status (age, menopause existence). Conclusion.Removing primary breast tumor in patients with generalized breast cancer improve long-term outcomes. Three- and five-year survival increased by 28,7 and 16,3% respectively, and median survival–for 11 months. These patients may benefit from resection of the breast tumor. One explanation for the effect of this resection is that reducing the tumor load influences metastatic growth.

Keywords: breast cancer, combination therapy, factors of prognosis, primary tumor

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Authors: Pei Chin Lim

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School of Mathematics and Science of Singapore Polytechnic offers a Basic Mathematics module to students who did not pass GCE O-Level Additional Mathematics. These students are weaker in Mathematics. In particular, they struggle with word problems and tend to leave them blank in tests and examinations. In order to improve students’ problem-solving skills, the school redesigned the Basic Mathematics module to incorporate Polya’s problem-solving methodology. During tutorial lessons, students have to work through learning activities designed to raise their metacognitive awareness by following Polya’s problem-solving process. To assess the effectiveness of the redesign, students’ working for a challenging word problem in the mid-semester test were analyzed. Sixty-five percent of students attempted to understand the problem by making sketches. Twenty-eight percent of students went on to devise a plan and implement it. Only five percent of the students still left the question blank. These preliminary results suggest that with regular exposure to an explicit and systematic problem-solving approach, weak students’ problem-solving skills can potentially be improved.

Keywords: mathematics education, metacognition, problem solving, weak students

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Authors: Olga Novitskaya

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The emerging markets of post-USSR countries have attracted Western multinational companies; however, weak institutions and unstable host country environments have hindered the implementation of successful management practices. The Ukrainian market, in light of recent events, is particularly interesting to study for its compatibility with Western businesses. This paper focuses on factors that can facilitate or inhibit the transfer of human resource management practices from Western headquarters to Ukrainian subsidiaries. To explain the national context’s effects better, a business systems approach has been applied to a qualitative study of 16 wholly owned Western subsidiaries, dissecting the reasons for a weak integration of Western practices in Ukraine. Results show that underdeveloped institutions have forced companies to develop additional practices that compensate for national weaknesses, as well as to adjust to a constantly changing environment. Flexibility and local responsiveness were observed as vital for success in Ukraine.

Keywords: human resource management, Ukraine, business system, multinational companies, HR practices

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Authors: Endalew Jibat, Feyera Senbeta, Tesfaye Zeleke, Fitsum Hagos

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Institutions can play a key role in coordinating how natural resources are effectively used without over-exploitation. Institutions are the laws, policies, and organizational arrangements that permit, forbid or regulate human action. The aim of this study was to look into the roles of formal and informal institutions, as well as their interactions, in water resource governance in Ethiopia's Central Rift Valley (CRV), where water scarcity is a concern. Key informant interviews, group discussions, in depth-interview, and secondary data sources were used to generate relevant data. The study revealed that formal and informal institutions were involved in water resource governance in the study area. However, the influence of informal institutions on formal institutions or vice versa is trivial to change the action of water users. Lack of clear roles and responsibilities of actors, weak capacity and lack of meaningful decentralization and participation of key actors in policy development, lack of synergy and incongruence between formal and informal institutions, and absence of enforcement mechanisms including incentives are attributed to inefficient use of water resources in the CRV. Enhancing the interplay of formal and informal institutions in the water resource policy development and meaningful decentralization and key stakeholders' engagement is recommended for sustainable water use.

Keywords: institutions, governance, institutional interplay, water users

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Authors: Yagya Raj Pandeya, Joonwhoan Lee

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The dynamic behavior of music and video makes it difficult to evaluate musical instrument playing in a video by computer system. Any television or film video clip with music information are rich sources for analyzing musical instruments using modern machine learning technologies. In this research, we integrate the audio and video information sources using convolutional neural network (CNN) and pass network learned features through recurrent neural network (RNN) to preserve the dynamic behaviors of audio and video. We use different pre-trained CNN for music and video feature extraction and then fine tune each model. The music network use 2D convolutional network and video network use 3D convolution (C3D). Finally, we concatenate each music and video feature by preserving the time varying features. The long short term memory (LSTM) network is used for long-term dynamic feature characterization and then use late fusion with generalized mean. The proposed network performs better performance to recognize the musical instrument using audio-video multimodal neural network.

Keywords: multimodal, 3D convolution, music-video feature extraction, generalized mean

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Authors: Theophilius Adekunle Tinuoye

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Trade unions are groups formed essentially to promote, articulate and enhance the welfare of workers. They are expected to defend the workers interests and participate actively in workplace exchanges. But for trade unions to function effectively and actualize their lofty aspirations in the context of the current dynamic and ever-changing industrial relations context, they must not only have qualified and competent leaders, but also flexible and effective structure, systems, organograms, constitution, and administrative processes in place to compliment their policies and programmes. An important aspect of industrial relations is the existence of cordial tripartite or bipartite interactions between stakeholders and other social partners that are indispensable to the creation of positive and mutually beneficial exchanges and outcomes. This paper canvassed that unions must be structurally viable and administratively cohesive in order to be effective, pragmatic, functional and remain relevant. It also argued that weak, structurally deficient and less organized unions often find it immensely difficult to actualize workers goals. Finally, it outlined basic principles that will enhance union administration, guarantee that unions will continue to satisfy the yearnings of its members in these trying times and finally foster peaceful industrial relations climate and cordial labor relations between trade unions, employers /management and government.

Keywords: governance, labor relations, trade unions, workers

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Authors: R. Vigneswaran, S. Thilakanathan

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Variable time-stepping algorithms for solving dynamical systems performed poorly for long time computations which pass close to a fixed point. To overcome this difficulty, several authors considered phase space error controls for numerical simulation of dynamical systems. In one generalized phase space error control, a step-size selection scheme was proposed, which allows this error control to be incorporated into the standard adaptive algorithm as an extra constraint at negligible extra computational cost. For this generalized error control, it was already analyzed the forward Euler method applied to the linear system whose coefficient matrix has real and negative eigenvalues. In this paper, this result was extended to the linear system whose coefficient matrix has complex eigenvalues with negative real parts. Some theoretical results were obtained and numerical experiments were carried out to support the theoretical results.

Keywords: adaptivity, fixed point, long time simulations, stability, linear system

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Authors: Abhijith Asok

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This paper presents a generalized approach for the simple linear data transformation, Y=bX, through an integration of multidimensional coordinate geometry, vector space theory and polygonal geometry. The scaling is performed by adding an additional ’Dummy Dimension’ to the n-dimensional data, which helps plot two dimensional component-wise straight lines on pairs of dimensions. The end result is a set of scaled extensions of observations in any of the 2n spatial divisions, where n is the total number of applicable dimensions/dataset variables, created by shifting the n-dimensional plane along the ’Dummy Axis’. The derived scaling factor was found to be dependent on the coordinates of the common point of origin for diverging straight lines and the plane of extension, chosen on and perpendicular to the ’Dummy Axis’, respectively. This result indicates the geometrical interpretation of a linear data transformation and hence, opportunities for a more informed choice of the factor ’b’, based on a better choice of these coordinate values. The paper follows on to identify the effect of this transformation on certain popular distance metrics, wherein for many, the distance metric retained the same scaling factor as that of the features.

Keywords: data transformation, dummy dimension, linear transformation, scaling

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Authors: Thanawat Chuleekiat

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Socketing of bored piles in rock is always seen as a matter of debate on construction sites between consultants and contractors. The socketing depth normally depends on the type of rock, depth at which the rock is available below the pile cap and load carrying capacity of the pile. In this paper, the review of field load test data of drilled shaft socketed in weathered limestone conducted using conventional static pile load test and dynamic pile load test was made to evaluate a unit shaft friction for the bored piles socketed in weathered limestone (weak rock). The borehole drilling data were also reviewed in conjunction with the pile test result. In addition, the back-calculated unit shaft friction was reviewed against various empirical methods for bored piles socketed in weak rock. The paper concludes with an estimated ultimate unit shaft friction from the case study in Qatar for preliminary design.

Keywords: piled foundation, weathered limestone, shaft friction, rock socket, pile load test

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Authors: Frazer McDonald Ng'oma

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Online Learning in Malawi has only immersed in recent years due to the need to increase access to higher education, the need to accommodate upgrading students who wish to study on a part time basis while still continuing their work, and the COVID-19 pandemic, which forced the closure of schools resulting in academic institutions seeking alternative modes of teaching and Learning to ensure continued teaching and Learning. Realizing that this mode of Learning is becoming a norm, institutions of higher Learning have started pioneering online post-graduate programs from which they can draw lessons before fully implementing it in undergraduate programs. Online learning pedagogy has not been fully grasped and institutions are still experimenting with this mode of Learning until online Learning guiding policies are created and its standards improved. This single case descriptive qualitative research study sought to investigate online postgraduate students’ perceptions and experiences with Student to student interactive pedagogy in their programs. The results of the study are to inform institutions and educators how to structure their programs to ensure that their students get the full satisfaction. 25 Masters students in 3 recently introduced online programs at Kamuzu University of Health Sciences (KUHES), were engaged; 19 were interviewed and 6 responded to questionnaires. The findings from the students were presented and categorized in themes and subthemes that emerged from the qualitative data that was collected and analysed following Colaizzi’s framework for data analysis that resulted in themes formulation. Findings revealed that Student to student interactions occurred in the online programme during live sessions, on class Whatsapp group, in discussion boards as well as on emails. Majority of the students (n=18) felt the level of students’ interaction initiated by the institution was too much, referring to mandatory interactions activities like commenting in discussion boards and attending to live sessons. Some participants (n=7) were satisfied with the level of interaction and also pointed out that they would be fine with more program-initiated student–to–student interactions. These participants attributed having been out of school for some time as a reason for needing peer interactions citing that it is already difficult to get back to a traditional on-campus school after some time, let alone an online class where there is no physical interaction with other students. In general, majority of the participants (n=18) did not value Student to student interaction in online Learning. The students suggested that having intensive student-to-student interaction in postgraduate online studies does not need to be a high priority for the institution and they further recommended that if a lecturer decides to incorporate student-to-student activities into a class, they should be optional.

Keywords: online learning, interactions, student interactions, post graduate students

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Authors: Hamdy M. Youssef, Eman A. Al-Lehaibi

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Due to many applications and problems in the fields of plasma physics, geophysics, and other many topics, the interaction between the strain field and the magnetic field has to be considered. Adomian introduced the decomposition method for solving linear and nonlinear functional equations. This method leads to accurate, computable, approximately convergent solutions of linear and nonlinear partial and ordinary differential equations even the equations with variable coefficients. This paper is dealing with a mathematical model of generalized thermoelasticity of a half-space conducting medium. A magnetic field with constant intensity acts normal to the bounding plane has been assumed. Adomian’s decomposition method has been used to solve the model when the bounding plane is taken to be traction free and thermally loaded by harmonic heating. The numerical results for the temperature increment, the stress, the strain, the displacement, the induced magnetic, and the electric fields have been represented in figures. The magnetic field, the relaxation time, and the angular thermal load have significant effects on all the studied fields.

Keywords: Adomian’s decomposition method, magneto-thermoelasticity, finite conductivity, iteration method, thermal load

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Authors: Siddharth Ahuja, T. M. Muruganandam

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An analytical investigation is performed to study the unsteady response of a one-dimensional, non-linear dynamic shock system to external downstream pressure perturbations in a supersonic flow in a varying area duct. For a given pressure ratio across a wind tunnel, the normal shock's location can be computed as per one-dimensional steady gas dynamics. Similarly, for some other pressure ratio, the location of the normal shock will change accordingly, again computed using one-dimensional gas dynamics. This investigation focuses on the small-time interval between the first steady shock location and the new steady shock location (corresponding to different pressure ratios). In essence, this study aims to shed light on the motion of the shock from one steady location to another steady location. Further, this study aims to create the foundation of the Unsteady Gas Dynamics field enabling further insight in future research work. According to the new pressure ratio, a pressure pulse, generated at the exit of the tunnel which travels and perturbs the shock from its original position, setting it into motion. During such activity, other numerous physical phenomena also happen at the same time. However, three broad phenomena have been focused on, in this study - Traversal of a Wave, Fluid Element Interactions and Wave Interactions. The above mentioned three phenomena create, alter and kill numerous waves for different conditions. The waves which are created by the above-mentioned phenomena eventually interact with the shock and set it into motion. Numerous such interactions with the shock will slowly make it settle into its final position owing to the new pressure ratio across the duct, as estimated by one-dimensional gas dynamics. This analysis will be extremely helpful in the prediction of inlet 'unstart' of the flow in a supersonic engine intake and its prominence with the incoming flow Mach number, incoming flow pressure and the external perturbation pressure is also studied to help design more efficient supersonic intakes for engines like ramjets and scramjets.

Keywords: analytical investigation, compression and expansion waves, fluid element interactions, shock trajectory, supersonic flow, unsteady gas dynamics, varying area duct, wave interactions

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Authors: J. Y. Sun, H. Z. Shen

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We study the photon blockade at exceptional points for a non-Hermitian optomechanical system coupled to the driven whispering-gallery-mode microresonator with two nanoparticles under the weak optomechanical coupling approximation, where exceptional points emerge periodically by controlling the relative angle of the nanoparticles. We find that conventional photon blockade occurs at exceptional points for the eigenenergy resonance of the single-excitation subspace driven by a laser field and discuss the physical origin of conventional photon blockade. Under the weak driving condition, we analyze the influences of the different parameters on conventional photon blockade. We investigate conventional photon blockade at nonexceptional points, which exists at two optimal detunings due to the eigenstates in the single-excitation subspace splitting from one (coalescence) at exceptional points to two at nonexceptional points. Unconventional photon blockade can occur at nonexceptional points, while it does not exist at exceptional points since the destructive quantum interference cannot occur due to the two different quantum pathways to the two-photon state not being formed. The realization of photon blockade in our proposal provides a viable and flexible way for the preparation of single-photon sources in the non-Hermitian optomechanical system.

Keywords: optomechanical systems, photon blockade, non-hermitian, exceptional points

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Authors: Longqing Li

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The paper addresses the inefficiency of the classical model in measuring the Value-at-Risk (VaR) using a normal distribution or a Student’s t distribution. Specifically, the paper focuses on the one day ahead Value-at-Risk (VaR) of major stock market’s daily returns in US, UK, China and Hong Kong in the most recent ten years under 95% confidence level. To improve the predictable power and search for the best performing model, the paper proposes using two leading alternatives, Extreme Value Theory (EVT) and a family of GARCH models, and compares the relative performance. The main contribution could be summarized in two aspects. First, the paper extends the GARCH family model by incorporating EGARCH and TGARCH to shed light on the difference between each in estimating one day ahead Value-at-Risk (VaR). Second, to account for the non-normality in the distribution of financial markets, the paper applies Generalized Error Distribution (GED), instead of the normal distribution, to govern the innovation term. A dynamic back-testing procedure is employed to assess the performance of each model, a family of GARCH and the conditional EVT. The conclusion is that Exponential GARCH yields the best estimate in out-of-sample one day ahead Value-at-Risk (VaR) forecasting. Moreover, the discrepancy of performance between the GARCH and the conditional EVT is indistinguishable.

Keywords: Value-at-Risk, Extreme Value Theory, conditional EVT, backtesting

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Authors: V. S. Klimash, Ye Min Thu

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Thyristor rectifiers, inverters grid-tied, and AC voltage regulators are widely used in industry, and on electrified transport, they have a lot in common both in the power circuit and in the control system. They have a common mathematical structure and switching processes. At the same time, the rectifier, but the inverter units and thyristor regulators of alternating voltage are considered separately both theoretically and practically. They are written about in different books as completely different devices. The aim of this work is to combine them into one class based on the unity of the equations describing electromagnetic processes, and then, to show this unity on the mathematical model and experimental setup. Based on research from mathematics to the product, a conclusion is made about the methodology for the rapid conduct of research and experimental design work, preparation for production and serial production of converters with a unified bundle. In recent years, there has been a transition from thyristor circuits and transistor in modular design. Showing the example of thyristor rectifiers and AC voltage regulators, we can conclude that there is a unity of mathematical structures and grid-tied thyristor converters.

Keywords: direct current, alternating current, rectifier, AC voltage regulator, generalized mathematical model

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Authors: Muhammad Faraz, Talat Rafique, Jang Min Park

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In this article, rotational flow above a permeable surface with a variable free stream angular velocity is considered. Main interest is to solve the associated heat/mass transport equations under different situations. Firstly, heat transport phenomena occurring in generalized vortex flow are analyzed under two altered heating processes, namely, the (i) prescribed surface temperature and (ii) prescribed heat flux. The vortex motion imposed at infinity is assumed to follow a power-law form 〖(r/r_0)〗^((2n-1)) where r denotes the radial coordinate, r_0 the disk radius, and n is a power-law parameter. Assuming a similar solution, the governing Navier-Stokes equations transform into a set of coupled ODEs which are treated numerically for the aforementioned thermal conditions. Secondly, mass transport phenomena accompanied by activation energy are incorporated into the generalized vortex flow situation. After finding self-similar equations, a numerical solution is furnished by using MATLAB's built-in function bvp4c.

Keywords: bödewadt flow, vortex flow, rotating flows, prescribed heat flux, permeable surface, activation energy

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Authors: Fawaz A. Binsarra, Halim Boussabaine

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The notion of complexity science has been attracting the interest of researchers and professionals due to the need of enhancing the efficiency of understanding complex systems dynamic and structure of interactions. In addition, complexity analysis has been used as an approach to investigate complex systems that contains a large number of components interacts with each other to accomplish specific outcomes and emerges specific behavior. The design process is considered as a complex action that involves large number interacted components, which are ranked as design tasks, design team, and the components of the design process. Those three main aspects of the building design process consist of several components that interact with each other as a dynamic system with complex information flow. In this paper, the goal is to uncover the complex structure of information interactions in building design process. The Investigating of Royal Institute of British Architects Plan Of Work 2013 information interactions as a case study to uncover the structure and building design process complexity using network analysis software to model the information interaction will significantly enhance the efficiency of the building design process outcomes.

Keywords: complexity, process, building desgin, Riba, design complexity, network, network analysis

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Authors: Mads H. Clausen

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Plant cell walls are structurally complex and contain a larger number of diverse carbohydrate polymers. These plant fibers are a highly valuable bio-resource and the focus of food, energy and health research. We are interested in studying the interplay of plant cell wall carbohydrates with proteins such as enzymes, cell surface lectins and antibodies. However, detailed molecular level investigations of such interactions are hampered by the heterogeneity and diversity of the polymers of interest. To circumvent this, we target well-defined oligosaccharides with representative structures that can be used for characterizing protein-carbohydrate binding. The presentation will highlight chemical syntheses of plant cell wall oligosaccharides from our group and provide examples from studies of their interactions with proteins.

Keywords: oligosaccharides, carbohydrate chemistry, plant cell walls, carbohydrate-acting enzymes

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Authors: Kehinde Peter Oyeduntan, Kayode Oshinubi

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Nigeria is referred as the ‘Giant of Africa’ due to high population, land mass and large economy. However, it still trails far behind many smaller economies in the continent in terms of maritime operations. As we have seen that the maritime industry is the spark plug for national growth, because it houses the most crucial infrastructure that generates wealth for a nation, it is worrisome that a nation with six seaports lag in maritime activities. In this research, we have studied how the Gross Domestic Product (GDP) of the maritime transport influences the Nigerian economy. To do this, we applied Simple Linear Regression (SLR), Support Vector Machine (SVM), Polynomial Regression Model (PRM), Generalized Additive Model (GAM) and Generalized Linear Mixed Model (GLMM) to model the relationship between the nation’s Total GDP (TGDP) and the Maritime Transport GDP (MGDP) using a time series data of 20 years. The result showed that the MGDP is statistically significant to the Nigerian economy. Amongst the statistical tool applied, the PRM of order 4 describes the relationship better when compared to other methods. The recommendations presented in this study will guide policy makers and help improve the economy of Nigeria in terms of its GDP.

Keywords: maritime transport, economy, GDP, regression, port

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Authors: Joshua Paul Steimel, Michael Pappas, Ethan Hall

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Particle-particle interactions are critical in determining the state of an active matter system. Unique and ubiquitous non-equilibrium behavior like swarming, vortexing, spiraling, and much more is governed by interactions between active units or particles. In hybrid active-passive matter systems, the attraction between spinning active units in a 2D monolayer of passive particles is controlled by the mechanical behavior of the passive monolayer. We demonstrate here that the range and dynamics of this attraction can be controlled by changing the composition of the passive monolayer by adding dopant passive particles. These dopant passive particles effectively pin the movement of dislocation motion in the passive media and reduce the probability of defect motion required to erode the bridge of passive particles between active spinners, thus reducing the range of attraction. Additionally, by adding an out of plane component to the magnetic moment and creating a top-like motion a short range repulsion emerges between the top-like particle. At inter-top distances less than four particle diameters apart, the tops repel but beyond that, distance attract up to 13 particle diameters apart. The tops were also able to locally and transiently anneal the passive monolayer. Thus we demonstrate that by tuning several parameters of the hybrid active matter system, one can observe very different emergent behavior.

Keywords: active matter, colloids, ferromagnetic, annealing

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Authors: Paramita Banerjee, K. R. S. Chandrakumar, G. P. Das

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Bulk MgH2 has drawn much attention for the purpose of hydrogen storage because of its high hydrogen storage capacity (~7.7 wt %) as well as low cost and abundant availability. However, its practical usage has been hindered because of its high hydrogen desorption enthalpy (~0.8 eV/H2 molecule), which results in an undesirable desorption temperature of 3000C at 1 bar H2 pressure. To surmount the limitations of bulk MgH2 for the purpose of hydrogen storage, a detailed first-principles density functional theory (DFT) based study on the structure and stability of neutral (Mgm) and positively charged (Mgm+) Mg nanoclusters of different sizes (m = 2, 4, 8 and 12), as well as their interaction with molecular hydrogen (H2), is reported here. It has been found that due to the absence of d-electrons within the Mg atoms, hydrogen remained in molecular form even after its interaction with neutral and charged Mg nanoclusters. Interestingly, the H2 molecules do not enter into the interstitial positions of the nanoclusters. Rather, they remain on the surface by ornamenting these nanoclusters and forming new structures with a gravimetric density higher than 15 wt %. Our observation is that the inclusion of Grimme’s DFT-D3 dispersion correction in this weakly interacting system has a significant effect on binding of the H2 molecules with these nanoclusters. The dispersion corrected interaction energy (IE) values (0.1-0.14 eV/H2 molecule) fall in the right energy window, that is ideal for hydrogen storage. These IE values are further verified by using high-level coupled-cluster calculations with non-iterative triples corrections i.e. CCSD(T), (which has been considered to be a highly accurate quantum chemical method) and thereby confirming the accuracy of our ‘dispersion correction’ incorporated DFT calculations. The significance of the polarization and dispersion energy in binding of the H2 molecules are confirmed by performing energy decomposition analysis (EDA). A total of 16, 24, 32 and 36 H2 molecules can be attached to the neutral and charged nanoclusters of size m = 2, 4, 8 and 12 respectively. Ab-initio molecular dynamics (AIMD) simulation shows that the outermost H2 molecules are desorbed at a rather low temperature viz. 150 K (-1230C) which is expected. However, complete dehydrogenation of these nanoclusters occur at around 1000C. Most importantly, the host nanoclusters remain stable up to ~500 K (2270C). All these results on the adsorption and desorption of molecular hydrogen with neutral and charged Mg nanocluster systems indicate towards the possibility of reducing the dehydrogenation temperature of bulk MgH2 by designing new Mg-based nano materials which will be able to adsorb molecular hydrogen via this weak Mg-H2 interaction, rather than the strong Mg-H bonding. Notwithstanding the fact that in practical applications, these interactions will be further complicated by the effect of substrates as well as interactions with other clusters, the present study has implications on our fundamental understanding to this problem.

Keywords: density functional theory, DFT, hydrogen storage, molecular dynamics, molecular hydrogen adsorption, nanoclusters, physisorption

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Authors: Mustafa Malki, Ewan R. Pearson

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Tools utilized by health care practitioners to flag potential adverse drug reactions secondary to drug-drug interactions ignore individual genetic variation, which has the potential to markedly alter the severity of these interactions. To our best knowledge, there have been limited published studies on the impact of genetic variation on drug-drug interactions. Therefore, our aim in this project is the discovery of previously unrecognized, clinically important drug-drug-gene interactions (DDGIs) within the list of most commonly used drug combinations in the UK. The UKBB database was utilized to identify the top most frequently prescribed drug combinations in the UK with at least one route of interaction (over than 200 combinations were identified). We have recognised 37 common and unique interacting genes considering all of our drug combinations. Out of around 600 potential genetic variants found in these 37 genes, 100 variants have met the selection criteria (common variant with minor allele frequency ≥ 5%, independence, and has passed HWE test). The association between these variants and the use of each of our top drug combinations has been tested with a case-control analysis under the log-additive model. As the data is cross-sectional, drug intolerance has been identified from the genotype distribution as presented by the lower percentage of patients carrying the risky allele and on the drug combination compared to those free of these risk factors and vice versa with drug tolerance. In GoDARTs database, the same list of common drug combinations identified by the UKBB was utilized here with the same list of candidate genetic variants but with the addition of 14 new SNPs so that we have a total of 114 variants which have met the selection criteria in GoDARTs. From the list of the top 200 drug combinations, we have selected 28 combinations where the two drugs in each combination are known to be used chronically. For each of our 28 combinations, three drug response phenotypes have been identified (drug stop/switch, dose decrease, or dose increase of any of the two drugs during their interaction). The association between each of the three phenotypes belonging to each of our 28 drug combinations has been tested against our 114 candidate genetic variants. The results show replication of four findings between both databases : (1) Omeprazole +Amitriptyline +rs2246709 (A > G) variant in CYP3A4 gene (p-values and ORs with the UKBB and GoDARTs respectively = 0.048,0.037,0.92,and 0.52 (dose increase phenotype)) (2) Simvastatin + Ranitidine + rs9332197 (T > C) variant in CYP2C9 gene (0.024,0.032,0.81, and 5.75 (drug stop/switch phenotype)) (3) Atorvastatin + Doxazosin + rs9282564 (T > C) variant in ABCB1 gene (0.0015,0.0095,1.58,and 3.14 (drug stop/switch phenotype)) (4) Simvastatin + Nifedipine + rs2257401 (C > G) variant in CYP3A7 gene (0.025,0.019,0.77,and 0.30 (drug stop/switch phenotype)). In addition, some other non-replicated, but interesting, significant findings were detected. Our work also provides a great source of information for researchers interested in DD, DG, or DDG interactions studies as it has highlighted the top common drug combinations in the UK with recognizing 114 significant genetic variants related to drugs' pharmacokinetic.

Keywords: adverse drug reactions, common drug combinations, drug-drug-gene interactions, pharmacogenomics

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Authors: Nandhana Vivek, Bhaskar Gogoi, Ayyavu Mahesh

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Breast cancer metastasis plays a key role in cancer progression and fatality. The present study examines the potential causes of metastasis in breast cancer by investigating the novel interactions between genes and their pathways. The gene expression profile of GSE99394, GSE1246464, and GSE103865 was downloaded from the GEO data repository to analyze the differentially expressed genes (DEGs). Protein-protein interactions, target factor interactions, pathways and gene relationships, and functional enrichment networks were investigated. The proliferation pathway was shown to be highly expressed in breast cancer progression and metastasis in all three datasets. Gene Ontology analysis revealed 11 DEGs as gene targets to control breast cancer metastasis: LYN, DLGAP5, CXCR4, CDC6, NANOG, IFI30, TXP2, AGTR1, MKI67, and FTH1. Upon studying the function, genomic and proteomic data, and pathway involvement of the target genes, DLGAP5 proved to be a promising candidate due to it being highly differentially expressed in all datasets. The study takes a unique perspective on the avenues through which DLGAP5 promotes metastasis. The current investigation helps pave the way in understanding the role DLGAP5 plays in metastasis, which leads to an increased incidence of death among breast cancer patients.

Keywords: genomics, metastasis, microarray, cancer

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Authors: Shayli Varasteh Moradi, Wayne A. Johnston, Dejan Gagoski, Kirill Alexandrov

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The demand for a rapid and more efficient technique to identify protein-protein interaction particularly in the areas of therapeutics and diagnostics development is growing. The method described here is a rapid in vitro protein-protein interaction analysis approach based on AlphaLISA technology combined with Leishmania tarentolae cell-free protein production (LTE) system. Cell-free protein synthesis allows the rapid production of recombinant proteins in a multiplexed format. Among available in vitro expression systems, LTE offers several advantages over other eukaryotic cell-free systems. It is based on a fast growing fermentable organism that is inexpensive in cultivation and lysate production. High integrity of proteins produced in this system and the ability to co-express multiple proteins makes it a desirable method for screening protein interactions. Following the translation of protein pairs in LTE system, the physical interaction between proteins of interests is analysed by AlphaLISA assay. The assay is performed using unpurified in vitro translation reaction and therefore can be readily multiplexed. This approach can be used in various research applications such as epitope mapping, antigen-antibody analysis and protein interaction network mapping. The intra-viral protein interaction network of Zika virus was studied using the developed technique. The viral proteins were co-expressed pair-wise in LTE and all possible interactions among viral proteins were tested using AlphaLISA. The assay resulted to the identification of 54 intra-viral protein-protein interactions from which 19 binary interactions were found to be novel. The presented technique provides a powerful tool for rapid analysis of protein-protein interaction with high sensitivity and throughput.

Keywords: AlphaLISA technology, cell-free protein expression, epitope mapping, Leishmania tarentolae, protein-protein interaction

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Authors: Sonia Bautista Carrascosa, Carlos Renedo Sanchez

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The effect of a rapid drawdown is a classical scenario to be considered in slope stability under submerged conditions. This situation arises when totally or partially submerged slopes experience a descent of the external water level and is a typical verification to be done in a dam engineering discipline, as reservoir water levels commonly fluctuate noticeably during seasons and due to operational reasons. Although the scenario is well known and predictable in general, site conditions can increase the complexity of its assessment and external factors are not always expected, can cause a reduction in the stability or even a failure in a slope under a rapid drawdown situation. The present paper describes and discusses the interaction between two different infrastructures, a dam and a highway, and the impact on the stability of a natural rock slope overlaid by the north abutment of a viaduct of the A-44 Highway due to the rapid drawdown of the Rules Dam, in the province of Granada (south of Spain). In the year 2011, with both infrastructures, the A-44 Highway and the Rules Dam already constructed, delivered and under operation, some movements start to be recorded in the approximation embankment and north abutment of the Guadalfeo Viaduct, included in the highway and developed to solve the crossing above the tail of the reservoir. The embankment and abutment were founded in a low-angle natural rock slope formed by grey graphic phyllites, distinctly weathered and intensely fractured, with pre-existing fault and weak planes. After the first filling of the reservoir, to a relative level of 243m, three consecutive drawdowns were recorded in the autumns 2010, 2011 and 2012, to relative levels of 234m, 232m and 225m. To understand the effect of these drawdowns in the weak rock mass strength and in its stability, a new geological model was developed, after reviewing all the available ground investigations, updating the geological mapping of the area and supplemented with an additional geotechnical and geophysical investigations survey. Together with all this information, rainfall and reservoir level evolution data have been reviewed in detail to incorporate into the monitoring interpretation. The analysis of the monitoring data and the new geological and geotechnical interpretation, supported by the use of limit equilibrium software Slide2, concludes that the movement follows the same direction as the schistosity of the phyllitic rock mass, coincident as well with the direction of the natural slope, indicating a deep-seated movement of the whole slope towards the reservoir. As part of these conclusions, the solutions considered to reinstate the highway infrastructure to the required FoS will be described, and the geomechanical characterization of these weak rocks discussed, together with the influence of water level variations, not only in the water pressure regime but in its geotechnical behavior, by the modification of the strength parameters and deformability.

Keywords: monitoring, rock slope stability, water drawdown, weak rock

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Authors: Dmitry Yu. Korulkin, Raissa A. Muzychkina

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In review the generalized data about biosynthetic routs formation anthraquinone molecules in natural cells. The basic possibilities of various ways of biosynthesis of different quinoid substances are shown.

Keywords: anthraquinones, biochemical evolution, biosynthesis, metabolism

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Authors: Christi Jackson, Chuka Onaga

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Introduction: We report a case of delayed diagnosis of extra-pulmonary INH-mono-resistant Tuberculosis (TB) in a South African patient with drug-resistant HIV. Case Presentation: A 36-year old male was initiated on 1st line (NNRTI-based) anti-retroviral therapy (ART) in September 2009 and switched to 2nd line (PI-based) ART in 2011, according to local guidelines. He was following up at the outpatient wellness unit of a public hospital, where he was diagnosed with Protease Inhibitor resistant HIV in March 2016. He had an HIV viral load (HIVVL) of 737000 copies/mL, CD4-count of 10 cells/µL and presented with complaints of productive cough, weight loss, chronic diarrhoea and a septic buttock wound. Several investigations were done on sputum, stool and pus samples but all were negative for TB. The patient was treated with antibiotics and the cough and the buttock wound improved. He was subsequently started on a 3rd-line ART regimen of Darunavir, Ritonavir, Etravirine, Raltegravir, Tenofovir and Emtricitabine in May 2016. He continued losing weight, became too weak to stand unsupported and started complaining of abdominal pain. Further investigations were done in September 2016, including a urine specimen for Line Probe Assay (LPA), which showed M. tuberculosis sensitive to Rifampicin but resistant to INH. A lymph node biopsy also showed histological confirmation of TB. Management and outcome: He was started on Rifabutin, Pyrazinamide and Ethambutol in September 2016, and Etravirine was discontinued. After 6 months on ART and 2 months on TB treatment, his HIVVL had dropped to 286 copies/mL, CD4 improved to 179 cells/µL and he showed clinical improvement. Pharmacy supply of his individualised drugs was unreliable and presented some challenges to continuity of treatment. He successfully completed his treatment in June 2017 while still maintaining virological suppression. Discussion: Several laboratory-related factors delayed the diagnosis of TB, including the unavailability of urine-lipoarabinomannan (LAM) and urine-GeneXpert (GXP) tests at this facility. Once the diagnosis was made, it presented a treatment dilemma due to the expected drug-drug interactions between his 3rd-line ART regimen and his INH-resistant TB regimen, and specialist input was required. Conclusion: TB is more difficult to diagnose in patients with severe immunosuppression, therefore additional tests like urine-LAM and urine-GXP can be helpful in expediting the diagnosis in these cases. Patients with non-standard drug regimens should always be discussed with a specialist in order to avoid potentially harmful drug-drug interactions.

Keywords: drug-resistance, HIV, line probe assay, tuberculosis

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

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In this paper, quantitative structure-retention relationships (QSRR) analysis was applied in order to correlate in silico biological and lipophilicity molecular descriptors with retention values for the set of selected s-triazine herbicides. In silico generated biological and lipophilicity descriptors were discriminated using generalized pair correlation method (GPCM). According to this method, the significant difference between independent variables can be noticed regardless almost equal correlation with dependent variable. Using established multiple linear regression (MLR) models some biological characteristics could be predicted. Established MLR models were evaluated statistically and the most suitable models were selected and ranked using sum of ranking differences (SRD) method. In this method, as reference values, average experimentally obtained values are used. Additionally, using SRD method, similarities among investigated s-triazine herbicides can be noticed. These analysis were conducted in order to characterize selected s-triazine herbicides for future investigations regarding their biodegradability. This study is financially supported by COST action TD1305.

Keywords: descriptors, generalized pair correlation method, pesticides, sum of ranking differences

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Authors: B. N. Makhanya, S. F. Ndulini, M. S. Mthembu

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Heavy metals are hazardous pollutants present in both industrial and domestic wastewater. They are usually disposed directly into natural streams, and when left untreated, they are a major cause of natural degradation and diseases. This study aimed to determine the ability of microalgae to remove heavy metals from coal mine wastewater. The green algae were grown and used for heavy metal removal in a laboratory bench. The physicochemical parameters and heavy metal removal were determined at 24 hours intervals for 5 days. The highest removal efficiencies were found to be 85%, 95%, and 99%, for Fe, Zn, and Cd, respectively. Copper and aluminium both had 100%. The results also indicated that the correlation between physicochemical parameters and all heavy metals were ranging from (0.50 ≤ r ≤ 0.85) for temperature, which indicated moderate positive to a strong positive correlation, pH had a very weak negative to a very weak positive correlation (-0.27 ≤ r ≤ 0.11), and chemical oxygen demand had a fair positive to a very strong positive correlation (0.69 ≤ r ≤ 0.98). The paired t-test indicated the removal of heavy metals to be statistically significant (0.007 ≥ p ≥ 0.000). Therefore, results showed that the microalgae used in the study were capable of removing heavy metals from industrial wastewater using possible mechanisms such as binding and absorption. Compared to the currently used technology for wastewater treatment, the microalgae may be the alternative to industrial wastewater treatment.

Keywords: heavy metals, industrial wastewater, microalgae, physiochemical parameters

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