Search results for: biological molecular networks

Authors: Efendi Zaenudin, Chien-Hung Huang, Ka-Lok Ng

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Essential genes play an important role in the survival of an organism. It has been shown that cancer-associated essential genes are genes necessary for cancer cell proliferation, where these genes are potential therapeutic targets. Also, it was demonstrated that mutations of the cancer-associated essential genes give rise to the resistance of immunotherapy for patients with tumors. In the present study, we focus on studying the biological effects of the essential genes from a network perspective. We hypothesize that one can analyze a biological molecular network by decomposing it into both three-node and four-node digraphs (subgraphs). These network subgraphs encode the regulatory interaction information among the network’s genetic elements. In this study, the frequency of occurrence of the subgraph-associated essential genes in a molecular network was quantified by using the statistical parameter, odds ratio. Biological effects of subgraph-associated essential genes are discussed. In summary, the subgraph approach provides a systematic method for analyzing molecular networks and it can capture useful biological information for biomedical research.

Keywords: biological molecular networks, essential genes, graph theory, network subgraphs

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Authors: Paul Shize Li, Frank Alber

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A fundamental task of clinical genomics is to unravel the functions of genes and their associations with disorders. Although experimental biology has made efforts to discover and elucidate the molecular mechanisms of individual genes in the past decades, still about 40% of human genes have unknown functions, not to mention the diseases they may be related to. For those biologists who are interested in a particular gene with unknown functions, a powerful computational method tailored for inferring the functions and disease relevance of uncharacterized genes is strongly needed. Studies have shown that genes strongly linked to each other in multiple biological networks are more likely to have similar functions. This indicates that the densely connected subgraphs in multiple biological networks are useful in the functional and phenotypic annotation of uncharacterized genes. Therefore, in this work, we have developed an integrative network approach to identify the frequent local clusters, which are defined as those densely connected subgraphs that frequently occur in multiple biological networks and consist of the query gene that has few or no disease or function annotations. This is a local clustering algorithm that models multiple biological networks sharing the same gene set as a three-dimensional matrix, the so-called tensor, and employs the tensor-based optimization method to efficiently find the frequent local clusters. Specifically, massive public gene expression data sets that comprehensively cover dynamic, physiological, and environmental conditions are used to generate hundreds of gene co-expression networks. By integrating these gene co-expression networks, for a given uncharacterized gene that is of biologist’s interest, the proposed method can be applied to identify the frequent local clusters that consist of this uncharacterized gene. Finally, those frequent local clusters are used for function and disease annotation of this uncharacterized gene. This local tensor clustering algorithm outperformed the competing tensor-based algorithm in both module discovery and running time. We also demonstrated the use of the proposed method on real data of hundreds of gene co-expression data and showed that it can comprehensively characterize the query gene. Therefore, this study provides a new tool for annotating the uncharacterized genes and has great potential to assist clinical genomic diagnostics.

Keywords: local tensor clustering, query gene, gene co-expression network, gene annotation

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Authors: Milica Karadžić, Lidija Jevrić, Sanja Podunavac-Kuzmanović, Strahinja Kovačević, Anamarija Mandić, Aleksandar Oklješa, Andrea Nikolić, Marija Sakač, Katarina Penov Gaši

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Using chemometric approach, the relationships between the chromatographic lipophilicity and in silico molecular descriptors for twenty-nine selected steroid derivatives were studied. The chromatographic lipophilicity was predicted using artificial neural networks (ANNs) method. The most important in silico molecular descriptors were selected applying stepwise selection (SS) paired with partial least squares (PLS) method. Molecular descriptors with satisfactory variable importance in projection (VIP) values were selected for ANN modeling. The usefulness of generated models was confirmed by detailed statistical validation. High agreement between experimental and predicted values indicated that obtained models have good quality and high predictive ability. Global sensitivity analysis (GSA) confirmed the importance of each molecular descriptor used as an input variable. High-quality networks indicate a strong non-linear relationship between chromatographic lipophilicity and used in silico molecular descriptors. Applying selected molecular descriptors and generated ANNs the good prediction of chromatographic lipophilicity of the studied steroid derivatives can be obtained. This article is based upon work from COST Actions (CM1306 and CA15222), supported by COST (European Cooperation and Science and Technology).

Keywords: artificial neural networks, chemometrics, global sensitivity analysis, liquid chromatography, steroids

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Authors: Ehsan Khademi, Mahdi Jalili

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Despite the special features of bipartite networks, they are common in many systems. Real-world bipartite networks may show community structure, similar to what one can find in one-mode networks. However, the interpretation of the community structure in bipartite networks is different as compared to one-mode networks. In this manuscript, we compare a number of available methods that are frequently used to discover community structure of bipartite networks. These networks are categorized into two broad classes. One class is the methods that, first, transfer the network into a one-mode network, and then apply community detection algorithms. The other class is the algorithms that have been developed specifically for bipartite networks. These algorithms are applied on a model network with prescribed community structure.

Keywords: community detection, bipartite networks, co-clustering, modularity, network projection, complex networks

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Authors: Amir Bahrami

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In the fields of chemical graph theory, molecular topology, and mathematical chemistry, a topological index or a descriptor index also known as a connectivity index is a type of a molecular descriptor that is calculated based on the molecular graph of a chemical compound. Topological indices are numerical parameters of a graph which characterize its topology and are usually graph invariant. Topological indices are used for example in the development of quantitative structure-activity relationships (QSARs) in which the biological activity or other properties of molecules are correlated with their chemical structure. In this paper some descriptor index (descriptor index) of single-walled carbon nanotubes, is determined.

Keywords: chemical graph theory, molecular topology, molecular descriptor, single-walled carbon nanotubes

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Authors: Danielle Sandler dos Passos, Helder Coelho, Flávia Mori Sarti

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Complexity science seeks the understanding of systems adopting diverse theories from various areas. Network analysis has been gaining space and credibility, namely with the biological, social and economic systems. Significant part of the literature focuses only monolayer representations of connections among agents considering one level of their relationships, and excludes other levels of interactions, leading to simplistic results in network analysis. Therefore, this work aims to demonstrate the advantages of the use of multilayer networks for the representation and analysis of networks. For this, we analyzed an interbank network, composed of 42 banks, comparing the centrality measures of the agents (degree and PageRank) resulting from each method (monolayer x multilayer). This proved to be the most reliable and efficient the multilayer analysis for the study of the current networks and highlighted JP Morgan and Deutsche Bank as the most important banks of the analyzed network.

Keywords: complexity, interbank networks, multilayer networks, network analysis

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Authors: K. A. Laptinskiy, S. A. Burikov, A. M. Vervald, S. A. Dolenko, T. A. Dolenko

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The article presents the results of the application of artificial neural networks to separate the fluorescent contribution of nanodiamonds used as biomarkers, adsorbents and carriers of drugs in biomedicine, from a fluorescent background of own biological fluorophores. The principal possibility of solving this problem is shown. Use of neural network architecture let to detect fluorescence of nanodiamonds against the background autofluorescence of egg white with high accuracy - better than 3 ug/ml.

Keywords: artificial neural networks, fluorescence, data aggregation, biomarkers

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Authors: Paweł Stączek, Tomasz Plech, Aleksandra Strzelczyk, Katarzyna Dzitko, Monika Wujec, Edyta Kuśmierz, Piotr Paneth, Agata Paneth

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In this contribution, we will describe the inhibitory potency of nine thiosemicarbazide derivatives against bacterial type IIA topoisomerases, their antibacterial profile, and molecular modeling evaluation. We have found that one of the tested compounds, 4-benzoyl-1-(2-methyl-furan-3-ylcarbonyl) thiosemicarbazide, remarkably inhibits the activity of S. aureus DNA gyrase with the IC50 below 5 μM. Besides, this compound displays antibacterial activity on Staphylococcus spp. and E. faecalis at non-cytotoxic concentrations in mammalian cells, with minimal inhibitory concentrations (MICs) values at 25 μg/mL. Based on the enzymatic and molecular modeling studies we propose two factors, i.e. geometry of molecule and hydrophobic/hydrophilic balance as important molecular properties for developing thiosemicarbazide derivatives as potent Staphylococcus aureus DNA gyrase inhibitors.

Keywords: bioactivity, drug design, topoisomerase, molecular modeling

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Authors: Desta Gebretekle Shiferaw, Balakrishna Kalluraya

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Oxadiazoles and their derivatives with thioether functionalities represent a new and exciting class of physiologically active heterocyclic compounds. Several molecules with these moieties play a vital role in pharmaceuticals because of their diverse biological activities. This paper describes a new class of 1,3,4- oxadiazole-2-thioethers with acetophenone, coumarin, and N-phenyl acetamide residues (S-alkylation), with the hope that the addition of various biologically active molecules will have a synergistic effect on anticancer activity. The structure of the synthesized title compounds was determined by the combined methods of IR, proton-NMR, carbon-13-NMR, and mass spectrometry. Further, all the newly prepared molecules were assessed against their antioxidant activity. Furthermore, four compounds were assessed for their molecular docking interactions and cytotoxicity activity. The synthesized derivatives have shown moderate antioxidant activity compared to the standard BHA. The IC50 of the tilted molecules (11b, 11c, 13b, and 14b) observed for in vitro anti-cancer activities were 11.20, 15.73, 59.61, and 27.66 g/ml at 72-hour treatment time against the A549 cell lines, respectively. The tested compounds' biological evaluation showed that 11b is the most effective molecule in the series.

Keywords: antioxidant activity, cytotoxicity activity, molecular docking, 1, 3, 4-Oxadiazole-2 thioether derivatives

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Authors: Narendra Nath Patra

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Several recent studies reinforce the existence of a thick molecular disc in galaxies along with the dynamically cold thin disc. Assuming a two-component molecular disc, we model the disc of NGC 6946 as a four-component system consists of stars, HI, thin disc molecular gas, and thick disc molecular gas in vertical hydrostatic equilibrium. Following, we set up the joint Poisson-Boltzmann equation of hydrostatic equilibrium and solve it numerically to obtain a three-dimensional density distribution of different baryonic components. Using the density solutions and the observed rotation curve, we further build a three-dimensional dynamical model of the molecular disc and consecutively produce simulated CO spectral cube and spectral width profile. We find that the simulated spectral width profiles distinguishably differs for different assumed thick disc molecular gas fraction. Several CO spectral width profiles are then produced for different assumed thick disc molecular gas fractions and compared with the observed one to obtain the best fit thick disc molecular gas fraction profile. We find that the thick disc molecular gas fraction in NGC 6946 largely remains constant across its molecular disc with a mean value of 0.70 +/- 0.09. We also estimate the amount of extra-planar molecular gas in NGC 6946. We find 60% of the total molecular gas is extra-planar at the central region, whereas this fraction reduces to ~ 35% at the edge of the molecular disc. With our method, for the first time, we estimate the thick disc molecular gas fraction as a function of radius in an external galaxy with sub-kpc resolution.

Keywords: galaxies: kinematics and dynamic, galaxies: spiral, galaxies: structure , ISM: molecules, molecular data

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Authors: Alireza Alesaadi

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Flexible AC transmission system (FACTS) devices have an important rule on expnded electrical transmission networks. In this paper, the effect of these diveces on reliability of electrical networks is studied and it is shown that using of FACTS devices can improve the relibiability of power networks, significantly.

Keywords: FACTS devices, power networks, reliability

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Authors: Juliana Guimarães Faria

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The article focus on social networks and deaf people. It aims to analyze the studies done about this topic published in journals, as well as the ones done through dissertations and theses. It also aims to identify the thematic focus of the studies produced and to identify how the deaf relates to social networks, more specifically, trying to identify, starting with those productions, what are the benefits, or not, of social networks for the deaf and if there is some reflection about the way the deaf community has been organizing politically in search of bilingual education and inclusion, making use of the softwares of social networks. After reading, description and analysis of the eleven works identified about social networks and the deaf, we detected three thematic groups: four studies presented discussions about social networks and the socialization of the deaf; four works presented discussions about the contribution of social networks to the linguistic and cognitive development of the deaf; and three works presented discussions about the political bias of the use of social networks in favor of the deaf. We also identified that the works presented an optimistic view of social networks.

Keywords: social networks, deaf, internet, Brazil

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Authors: Jeoungsu Na, Jaehawn Lee, Changil Hong, Suhee Kim

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A molecular dynamics simulation in a converging-diverging nozzle was performed to study molecular collisions and their influence to average flow velocity according to a variety of vacuum levels. The static pressures and the dynamic pressure exerted by the molecule collision on the selected walls were compared to figure out the intensity variances of the directional flows. With pressure differences constant between the entrance and the exit of the nozzle, the numerical experiment was performed for molecular velocities and directional flows. The result shows that the velocities increased at the nozzle exit as the vacuum level gets higher in that area because less molecular collisions.

Keywords: cavitation, molecular collision, nozzle, vacuum, velocity increase

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Authors: Vishwesh Kulkarni, Nikhil Bellarykar

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Cellular complexity stems from the interactions among thousands of different molecular species. Thanks to the emerging fields of systems and synthetic biology, scientists are beginning to unravel these regulatory, signaling, and metabolic interactions and to understand their coordinated action. Reverse engineering of biological networks has has several benefits but a poor quality of data combined with the difficulty in reproducing it limits the applicability of these methods. A few years back, many of the commonly used predictive algorithms were tested on a network constructed in the yeast Saccharomyces cerevisiae (S. cerevisiae) to resolve this issue. The network was a synthetic network of five genes regulating each other for the so-called in vivo reverse-engineering and modeling assessment (IRMA). The network was constructed in S. cereviase since it is a simple and well characterized organism. The synthetic network included a variety of regulatory interactions, thus capturing the behaviour of larger eukaryotic gene networks on a smaller scale. We derive a new set of algorithms by solving a nonlinear optimization problem and show how these algorithms outperform other algorithms on these datasets.

Keywords: synthetic gene network, network identification, optimization, nonlinear modeling

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Authors: Strahinja Kovačević, Sanja Podunavac-Kuzmanović, Lidija Jevrić, Cristina Prandi, Piermichele Kobauri

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The present study is based on molecular modeling of a series of twelve 5-(4-substituent-phenoxy)-3-methylfuran-2(5H)-one derivatives which have potential of strigolactones mimics toward Striga hermonthica. The first step of the analysis included the calculation of molecular descriptors which numerically describe the structures of the analyzed compounds. The descriptors ALOGP (lipophilicity), AClogS (water solubility) and BBB (blood-brain barrier penetration), served as the input variables in multiple linear regression (MLR) modeling of germination activity toward S. hermonthica. Two MLR models were obtained. The first MLR model contains ALOGP and AClogS descriptors, while the second one is based on these two descriptors plus BBB descriptor. Despite the braking Topliss-Costello rule in the second MLR model, it has much better statistical and cross-validation characteristics than the first one. The ALOGP and AClogS descriptors are often very suitable predictors of the biological activity of many compounds. They are very important descriptors of the biological behavior and availability of a compound in any biological system (i.e. the ability to pass through the cell membranes). BBB descriptor defines the ability of a molecule to pass through the blood-brain barrier. Besides the lipophilicity of a compound, this descriptor carries the information of the molecular bulkiness (its value strongly depends on molecular bulkiness). According to the obtained results of MLR modeling, these three descriptors are considered as very good predictors of germination activity of the analyzed compounds toward S. hermonthica seeds. This article is based upon work from COST Action (FA1206), supported by COST (European Cooperation in Science and Technology).

Keywords: chemometrics, germination activity, molecular modeling, QSAR analysis, strigolactones

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Authors: Anca Radulescu, Danae Evans

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The relationship between a network’s hardwiring and its emergent dynamics are central to neuroscience. We study the principles of this correspondence in a canonical setup (in which network nodes exhibit well-studied complex quadratic dynamics), then test their universality in biological networks. By extending methods from discrete dynamics, we study the effects of network connectivity on temporal patterns, encapsulating long-term behavior into the rich topology of network Mandelbrot sets. Then elements of fractal geometry can be used to predict and classify network behavior.

Keywords: canonical model, complex dynamics, dynamic networks, fractals, Mandelbrot set, network connectivity

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Authors: Giselle Maggie-Fer Castañeda Lozano

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The main objective of this research was to explore the role of neural network architectures in simulating behavioral phenomena as a potential explanation for selective associations, specifically related to biological constraints on learning. Biological constraints on learning refer to the limitations observed in conditioning procedures, where learning is expected to occur. The study involved simulations of five different experiments exploring various phenomena and sources of biological constraints in learning. These simulations included the interaction between response and reinforcer, stimulus and reinforcer, specificity of stimulus-reinforcer associations, species differences, neuroanatomical constraints, and learning in uncontrolled conditions. The overall results demonstrated that by manipulating neural network architectures, conditions can be created to model and explain diverse biological constraints frequently reported in comparative psychology literature as learning typicities. Additionally, the simulations offer predictive content worthy of experimental testing in the pursuit of new discoveries regarding the specificity of learning. The implications and limitations of these findings are discussed. Finally, it is suggested that this research could inaugurate a line of inquiry involving the use of neural networks to study biological factors in behavior, fostering the development of more ethical and precise research practices.

Keywords: comparative psychology, connectionism, conditioning, experimental analysis of behavior, neural networks

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Authors: Richard Tanaka, Ying Zhu

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This paper studies a few randomized algorithms in application-layer peer-to-peer networks. The significant gain in scalability and resilience that peer-to-peer networks provide has made them widely used and adopted in many real-world distributed systems and applications. The unique properties of peer-to-peer networks make them particularly suitable for randomized algorithms such as random walks and gossip algorithms. Instead of simulations of peer-to-peer networks, we leverage the Docker virtual container technology to develop implementations of the peer-to-peer networks and these distributed randomized algorithms running on top of them. We can thus analyze their behaviour and performance in realistic settings. We further consider the problem of identifying high-risk bottleneck links in the network with the objective of improving the resilience and reliability of peer-to-peer networks. We propose a randomized algorithm to solve this problem and evaluate its performance by simulations.

Keywords: distributed randomized algorithms, peer-to-peer networks, virtual container technology, resilient networks

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Authors: C. Benjbara, A. Habbani

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Wireless networks are getting more and more used in every new technology or feature, especially those without infrastructure (Ad hoc mode) which provide a low cost alternative to the infrastructure mode wireless networks and a great flexibility for application domains such as environmental monitoring, smart cities, precision agriculture, and so on. These application domains present a common characteristic which is the need of coexistence and intercommunication between modules belonging to different types of ad hoc networks like wireless sensor networks, mesh networks, mobile ad hoc networks, vehicular ad hoc networks, etc. This vision to bring to life such heterogeneous networks will make humanity duties easier but its development path is full of challenges. One of these challenges is the communication complexity between its components due to the lack of common or compatible protocols standard. This article proposes a new patented routing protocol based on the OLSR standard in order to resolve the heterogeneous ad hoc networks communication issue. This new protocol is applied on a specific network architecture composed of MANET, VANET, and FANET.

Keywords: Ad hoc, heterogeneous, ID-Node, OLSR

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Authors: Majed Alshaibani

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Social media has emerged as a serious contender to TV news networks in Saudi Arabia. The growing usage of social media as a source of news and information has led to significant impact on the content presented by the news networks in Saudi Arabia. This study explored the various ways in which social media has influenced content aired on Saudi news networks. Data were collected by using semi structured interviews with 13 journalists and content editors working for four Saudi TV news networks and six senior academic experts on TV and media teaching in Saudi universities. The findings of the study revealed that social media has affected four aspects of the content on Saudi TV news networks. As a result the content aired on Saudi news networks is more neutral, real time, diverse in terms of sources and includes content on broader subjects and from different parts of the world. This research concludes that social media has contributed positively and significantly to improving the content on Saudi TV news networks.

Keywords: TV news networks, Saudi Arabia, social media, media content

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Authors: F. Allag, S. Bouharati, M. Belmahdi, R. Zegadi

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The rapid expansion of deserts in recent decades as a result of human actions combined with climatic changes has highlighted the necessity to understand biological processes in arid environments. Whereas physical processes and the biology of flora and fauna have been relatively well studied in marginally used arid areas, knowledge of desert soil micro-organisms remains fragmentary. The objective of this study is to conduct a diversity analysis of bacterial communities in unvegetated arid soils. Several biological phenomena in hot deserts related to microbial populations and the potential use of micro-organisms for restoring hot desert environments. Dry land ecosystems have a highly heterogeneous distribution of resources, with greater nutrient concentrations and microbial densities occurring in vegetated than in bare soils. In this work, we found it useful to use techniques of artificial intelligence in their treatment especially artificial neural networks (ANN). The use of the ANN model, demonstrate his capability for addressing the complex problems of uncertainty data.

Keywords: desert soil, climatic changes, bacteria, vegetation, artificial neural networks

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Authors: Milica Karadzic, Lidija Jevric, Sanja Podunavac-Kuzmanovic, Strahinja Kovacevic, Sinisa Markov, Aleksandar Okljesa, Andrea Nikolic, Marija Sakac, Katarina Penov Gasi

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This study considered the microbiological activity determination and molecular docking study for selected steroid derivatives of biomedical importance. Minimal inhibitory concentration (MIC) was determined for steroid derivatives against Staphylococcus aureus using macrodilution method. Some of the investigated steroid derivatives express bacteriostatic effect against Staphylococcus aureus. Molecular docking approaches are the most widely used techniques for predicting the binding mode of a ligand. Molecular docking study was done for steroid derivatives for androgen receptor negative prostate cancer cell line (PC-3) toward Human Cytochrome P450 CYP17A1. The molecules that had the smallest experimental IC50 values confirmed their ability to dock into active place using suitable molecular docking procedure. The binding disposition of those molecules was thoroughly investigated. Microbiological analysis and molecular docking study were conducted with aim to additionally characterize selected steroid derivatives for future investigation regarding their biological activity and to estimate the binding-affinities of investigated derivatives. This article is based upon work from COST Action (TD1305), supported by COST (European Cooperation and Science and Technology).

Keywords: binding affinity, minimal inhibitory concentration, molecular docking, pc-3 cell line, staphylococcus aureus, steroids

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Authors: Ritesh K. Shukla

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Degradation of biological samples in terms of macromolecules (DNA, RNA, and protein) are the major challenges in the forensic investigation which misleads the result interpretation. Currently, there are no precise methods available to circumvent this problem. Therefore, at the preliminary level, some methods are urgently needed to solve this issue. In this order, Comet assay is one of the most versatile, rapid and sensitive molecular biology technique to assess the DNA degradation. This technique helps to assess DNA degradation even at very low amount of sample. Moreover, the expedient part of this method does not require any additional process of DNA extraction and isolation during DNA degradation assessment. Samples directly embedded on agarose pre-coated microscopic slide and electrophoresis perform on the same slide after lysis step. After electrophoresis microscopic slide stained by DNA binding dye and observed under fluorescent microscope equipped with Komet software. With the help of this technique extent of DNA degradation can be assessed which can help to screen the sample before DNA fingerprinting, whether it is appropriate for DNA analysis or not. This technique not only helps to assess degradation of DNA but many other challenges in forensic investigation such as time since deposition estimation of biological fluids, repair of genetic material from degraded biological sample and early time since death estimation could also be resolved. With the help of this study, an attempt was made to explore the application of well-known molecular biology technique that is Comet assay in the field of forensic science. This assay will open avenue in the field of forensic research and development.

Keywords: comet assay, DNA degradation, forensic, molecular biology

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Authors: Eman I. Raslan, Haitham S. Hamza, Reda A. El-Khoribi

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Fiber-Wireless (FiWi) networks are a promising candidate for future broadband access networks. These networks combine the optical network as the back end where different passive optical network (PON) technologies are realized and the wireless network as the front end where different wireless technologies are adopted, e.g. LTE, WiMAX, Wi-Fi, and Wireless Mesh Networks (WMNs). The convergence of both optical and wireless technologies requires designing architectures with robust efficient and effective bandwidth allocation schemes. Different bandwidth allocation algorithms have been proposed in FiWi networks aiming to enhance the different segments of FiWi networks including wireless and optical subnetworks. In this survey, we focus on the differentiating between the different bandwidth allocation algorithms according to their enhancement segment of FiWi networks. We classify these techniques into wireless, optical and Hybrid bandwidth allocation techniques.

Keywords: fiber-wireless (FiWi), dynamic bandwidth allocation (DBA), passive optical networks (PON), media access control (MAC)

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Authors: Adel Belayadi, Ahmed Mougari, Boualem Bourahla

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Molecular junctions are currently considered a promising style in the miniaturization of electronic devices. In this contribution, we provide a tight-binding model to investigate the quantum transport properties across-molecular junctions sandwiched between 2D-graphene nanoribbons in the zigzag direction. We investigate, in particular, the effect of embedded atoms such as Gold and Silicon across the molecular junction. The results exhibit a resonance behavior in terms of incident Fermi levels, depending on the molecular junction type. Additionally, the transport properties under a perpendicular magnetic field exhibit an oscillation for the transmittance versus the magnetic field strength.

Keywords: molecular junction, 2D-graphene nanoribbons, quantum transport properties, magnetic field

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Authors: Yasmina Houda Bendahma, Tewfik Bouchaour, Meriem Merad, Ulrich Maschke

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The purpose of this work is to study retention of dye dissolved in distilled water, by an hydrophilic acrylic polymer network. The polymer network considered is Poly (2-hydroxyethyl methacrylate) (PHEMA): it is prepared by photo-polymerization under UV irradiation in the presence of a monomer (HEMA), initiator and an agent cross-linker. PHEMA polymer network obtained can be used in the retention of dye molecules present in the wastewater. The results obtained are interesting in the study of the kinetics of swelling and de-swelling of cross linked polymer networks PHEMA in colored aqueous solutions. The dyes used for retention by the PHEMA networks are eosin Y and Malachite Green, dissolved in distilled water. Theoretical conformational study by a simplified molecular model of system cross linked PHEMA / dye (eosin Y and Malachite Green), is used to simulate the retention phenomenon (or Docking) dye molecules in cavities in nano-domains included in the PHEMA polymer network.

Keywords: dye retention, molecular modeling, photochemically crosslinked polymer network, swelling deswelling, PHEMA, HEMA

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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: Raquel M. De sousa, Sofiane Labidi, Allan Kardec D. Barros, Alex O. Barradas Filho, Aldalea L. B. Marques

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Several parameters are established in order to measure biodiesel quality. One of them is the iodine value, which is an important parameter that measures the total unsaturation within a mixture of fatty acids. Limitation of unsaturated fatty acids is necessary since warming of a higher quantity of these ones ends in either formation of deposits inside the motor or damage of lubricant. Determination of iodine value by official procedure tends to be very laborious, with high costs and toxicity of the reagents, this study uses an artificial neural network (ANN) in order to predict the iodine value property as an alternative to these problems. The methodology of development of networks used 13 esters of fatty acids in the input with convergence algorithms of backpropagation type were optimized in order to get an architecture of prediction of iodine value. This study allowed us to demonstrate the neural networks’ ability to learn the correlation between biodiesel quality properties, in this case iodine value, and the molecular structures that make it up. The model developed in the study reached a correlation coefficient (R) of 0.99 for both network validation and network simulation, with Levenberg-Maquardt algorithm.

Keywords: artificial neural networks, biodiesel, iodine value, prediction

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Authors: Tsu-Hsu Yen

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

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

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Authors: Duc Dong Do, Ngoc Ha Tran, Thanh Hai Dang, Cao Cuong Dang, Xuan Huan Hoang

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Global aligning two protein-protein interaction networks is an essentially important task in bioinformatics/computational biology field of study. It is a challenging and widely studied research topic in recent years. Accurately aligned networks allow us to identify functional modules of proteins and/ororthologous proteins from which unknown functions of a protein can be inferred. We here introduce a novel efficient heuristic global network alignment algorithm called FASTAn, including two phases: the first to construct an initial alignment and the second to improve such alignment by exerting a local optimization repeated procedure. The experimental results demonstrated that FASTAn outperformed the state-of-the-art global network alignment algorithm namely SPINAL in terms of both commonly used objective scores and the run-time.

Keywords: FASTAn, Heuristic algorithm, biological network alignment, protein-protein interaction networks

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