Search results for: biological molecular networks

Authors: Leo Nnamdi Ozurumba-Dwight

Abstract:

Messenger ribooxynucleic acid (mRNA) molecules are compositional, protein-based. These proteins, encoding mRNA molecules (which collectively connote the transcriptome), when analyzed by RNA sequencing (RNAseq), unveils the nature of gene expression in the RNA. The obtained gene expression provides clues of cellular traits and their dynamics in presentations. These can be studied in relation to function and responses. RNAseq is a practical concept in Genomics as it enables detection and quantitative analysis of mRNA molecules. Single cell and spatial transcriptomics both present varying avenues for expositions in genomic characteristics of single cells and pooled cells in disease conditions such as cancer, auto-immune diseases, hematopoietic based diseases, among others, from investigated biological tissue samples. Single cell transcriptomics helps conduct a direct assessment of each building unit of tissues (the cell) during diagnosis and molecular gene expressional studies. A typical technique to achieve this is through the use of a single-cell RNA sequencer (scRNAseq), which helps in conducting high throughput genomic expressional studies. However, this technique generates expressional gene data for several cells which lack presentations on the cells’ positional coordinates within the tissue. As science is developmental, the use of complimentary pre-established tissue reference maps using molecular and bioinformatics techniques has innovatively sprung-forth and is now used to resolve this set back to produce both levels of data in one shot of scRNAseq analysis. This is an emerging conceptual approach in methodology for integrative and progressively dependable transcriptomics analysis. This can support in-situ fashioned analysis for better understanding of tissue functional organization, unveil new biomarkers for early-stage detection of diseases, biomarkers for therapeutic targets in drug development, and exposit nature of cell-to-cell interactions. Also, these are vital genomic signatures and characterizations of clinical applications. Over the past decades, RNAseq has generated a wide array of information that is igniting bespoke breakthroughs and innovations in Biomedicine. On the other side, spatial transcriptomics is tissue level based and utilized to study biological specimens having heterogeneous features. It exposits the gross identity of investigated mammalian tissues, which can then be used to study cell differentiation, track cell line trajectory patterns and behavior, and regulatory homeostasis in disease states. Also, it requires referenced positional analysis to make up of genomic signatures that will be sassed from the single cells in the tissue sample. Given these two presented approaches to RNA transcriptomics study in varying quantities of cell lines, with avenues for appropriate resolutions, both approaches have made the study of gene expression from mRNA molecules interesting, progressive, developmental, and helping to tackle health challenges head-on.

Keywords: transcriptomics, RNA sequencing, single cell, spatial, gene expression.

Procedia PDF Downloads 112

Authors: Vishnu Pratap Singh Kirar

Abstract:

The main aim of the communication system is to achieve maximum performance. In cognitive radio, any user or transceiver have the ability to sense best suitable channel, while the channel is not in use. It means an unlicensed user can share the spectrum of licensed user without any interference. Though the spectrum sensing consumes a large amount of energy and it can reduce by applying various artificial intelligent methods for determining proper spectrum holes. It also increases the efficiency of Cognitive Radio Network (CRN). In this survey paper, we discuss the use of different learning models and implementation of Artificial Neural Network (ANN) to increase the learning and decision-making capacity of CRN without affecting bandwidth, cost and signal rate.

Keywords: artificial neural network, cognitive radio, cognitive radio networks, back propagation, spectrum sensing

Procedia PDF Downloads 592

Authors: Sameen Tariq, Saira Bano, Sayyada Ghufrana Nadeem

Abstract:

The Ocean, which covers over 70% of the world's surface, is wealthy in biodiversity as well as a rich wellspring of microorganisms with huge potential. The oceanic climate is home to an expansive scope of plants, creatures, and microorganisms. Marine microbial networks, which incorporate microscopic organisms, infections, and different microorganisms, enjoy different benefits in biotechnological processes. Samples were collected from marine environments, including soil and water samples, to cultivate the uncultured marine organisms by using Zobell’s medium, Sabouraud’s dextrose agar, and casein media for this purpose. Following isolation, we conduct microscopy and biochemical tests, including gelatin, starch, glucose, casein, catalase, and carbohydrate hydrolysis for further identification. The results show that more gram-positive and gram-negative bacteria. The isolation process of marine organisms is essential for understanding their ecological roles, unraveling their biological secrets, and harnessing their potential for various applications. Marine organisms exhibit remarkable adaptations to thrive in the diverse and challenging marine environment, offering vast potential for scientific, medical, and industrial applications. The isolation process plays a crucial role in unlocking the secrets of marine organisms, understanding their biological functions, and harnessing their valuable properties. They offer a rich source of bioactive compounds with pharmaceutical potential, including antibiotics, anticancer agents, and novel therapeutics. This study is an attempt to explore the diversity and dynamics related to marine microflora and their role in biofilm formation.

Keywords: marine microorganisms, ecosystem, fungi, biofilm, gram-positive, gram-negative

Procedia PDF Downloads 23

Authors: Pengfei Meng, Shuangcheng Jia, Qian Li

Abstract:

We proposed a real-time high-precision semantic segmentation network based on a multi-resolution feature fusion module, the auxiliary feature extracting module, upsampling module, and atrous spatial pyramid pooling (ASPP) module. We designed a feature fusion structure, which is integrated with sufficient features of different resolutions. We also studied the effect of side-branch structure on the network and made discoveries. Based on the discoveries about the side-branch of the network structure, we used a side-branch auxiliary feature extraction layer in the network to improve the effectiveness of the network. We also designed upsampling module, which has better results than the original upsampling module. In addition, we also re-considered the locations and number of atrous spatial pyramid pooling (ASPP) modules and modified the network structure according to the experimental results to further improve the effectiveness of the network. The network presented in this paper takes the backbone network of Bisenetv2 as a basic network, based on which we constructed a network structure on which we made improvements. We named this network deep multiple-resolution bilateral networks for real-time, referred to as DMBR-Net. After experimental testing, our proposed DMBR-Net network achieved 81.2% mIoU at 119FPS on the Cityscapes validation dataset, 80.7% mIoU at 109FPS on the CamVid test dataset, 29.9% mIoU at 78FPS on the COCOStuff test dataset. Compared with all lightweight real-time semantic segmentation networks, our network achieves the highest accuracy at an appropriate speed.

Keywords: multi-resolution feature fusion, atrous convolutional, bilateral networks, pyramid pooling

Procedia PDF Downloads 131

Authors: Kanduru Lokesh, Venkitasamy Kesavan

Abstract:

The unique structural features of spiro-oxindoles with diverse biological activities have made them privileged structures in new drug discovery. The key structural characteristic of these compounds is the spiro ring fused at the C-3 position of the oxindole core with varied heterocyclic motifs. Structural diversification of heterocyclic scaffolds to synthesize new chemical entities as pharmaceuticals and agrochemicals is one of the important goals of synthetic organic chemists. Nitrogen and oxygen containing heterocycles are by far the most widely occurring privileged structures in medicinal chemistry. The structural complexity and distinct three-dimensional arrangement of functional groups of these privileged structures are generally responsible for their specificity against biological targets. Structurally diverse compound libraries have proved to be valuable assets for drug discovery against challenging biological targets. Thus, identifying a new combination of substituents at C-3 position on oxindole moiety is of great importance in drug discovery to improve the efficiency and efficacy of the drugs. The development of suitable methodology for the synthesis of spiro-oxindole compounds has attracted much interest often in response to the significant biological activity displayed by the both natural and synthetic compounds. So creating structural diversity of oxindole scaffolds is need of the decade and formidable challenge. A general way to improve synthetic efficiency and also to access diversified molecules is through the annulation reactions. Annulation reactions allow the formation of complex compounds starting from simple substrates in a single transformation consisting of several steps in an ecologically and economically favorable way. These observations motivated us to develop the annulation reaction protocol to enable the synthesis of a new class of spiro-oxindole motifs which in turn would enable the enhancement of molecular diversity. As part of our enduring interest in the development of novel, efficient synthetic strategies to enable the synthesis of biologically important oxindole fused spirocarbocyclic systems, We have developed an efficient methodology for the construction of highly functionalized spirocarbocyclic oxindoles through [4+2] annulation of phthalides via Hauser annulation. functionalized spirocarbocyclic oxindoles was accomplished for the first time in the literature using Hauser annulation strategy. The reaction between methyleneindolinones and arylsulfonylphthalides catalyzed by cesium carbonate led to the access of new class of biologically important spiro[indoline-3,2'-naphthalene] derivatives in very good yields. The synthetic utility of the annulated product was further demonstrated by fluorination Using NFSI as a fluorinating agent to furnish corresponding fluorinated product.

Keywords: Hauser-Kraus annulation, spiro carbocyclic oxindoles, oxindole-ester, fluoridation

Procedia PDF Downloads 189

Authors: H. Shiu, M.S. Lu, Y.P. Tsai

Abstract:

This study explored the impacts of CuO, TiO2, SiO2 nanoparticles on biological phosphorus removal. Experimental results showed that the phosphorus removal ability of phosphorus accumulating organism (PAO) was initially inhibited when CuO nanoparticle concentration was 5 mgl-1. The inhibition of phosphorus removal for 1000 mgl-1 of TiO2 with sunlight was higher than without sunlight case. The inhibition of phosphorus removal began at 500 mgl-1 SiO2 nanoparticle concentration. Inhibition became apparent when SiO2 nanoparticle concentration was up to 1000 mgl-1.

Keywords: nano copper oxide, nano titanium dioxide, nano silica, enhanced biological phosphate removal

Procedia PDF Downloads 366

Authors: Kong Ngai Pei

Abstract:

The argument scheme approach to argumentation has two components. One is to identify the recurrent patterns of inferences used in everyday discourse. The second is to devise critical questions to evaluate the inferences in these patterns. Although this approach is intuitive and contains many insightful ideas, it has been noted to be not free of problems. One is that due to its disavowing the probability calculus, it cannot give the exact strength of an inference. In order to tackle this problem, thereby paving the way to a more complete normative account of argument strength, it has been proposed, the most promising way is to combine the scheme-based approach with Bayesian networks (BNs). This paper pursues this line of thought, attempting to combine three common schemes, Appeal to Ignorance, Composition, and Division, with BNs. In the first part, it is argued that most (if not all) formulations of the critical questions corresponding to these schemes in the current argumentation literature are incomplete and not very informative. To remedy these flaws, more thorough and precise formulations of these questions are provided. In the second part, how to use graphical idioms (e.g. measurement and synthesis idioms) to translate the schemes as well as their corresponding critical questions to graphical structure of BNs, and how to define probability tables of the nodes using functions of various sorts are shown. In the final part, it is argued that many misuses of these schemes, traditionally called fallacies with the same names as the schemes, can indeed be adequately accounted for by the BN models proposed in this paper.

Keywords: appeal to ignorance, argument schemes, Bayesian networks, composition, division

Procedia PDF Downloads 269

Authors: Virendra Nath, Vipin Kumar

Abstract:

Background: TypeII Diabetes mellitus is a foremost health problem worldwide, predisposing to increased mortality and morbidity. Undesirable effects of the current medications have prompted the researcher to develop more potential drug(s) against the disease. The peroxisome proliferator-activated receptors (PPARs) are members of the nuclear receptors family and take part in a vital role in the regulation of metabolic equilibrium. They can induce or repress genes associated with adipogenesis, lipid, and glucose metabolism. Aims: Investigation of PPARα/γ agonistic hits were screened by hierarchical virtual screening followed by molecular dynamics simulation and knowledge-based structure-activity relation (SAR) analysis using approved PPAR α/γ dual agonist. Methods: The PPARα/γ agonistic activity of compounds was searched by using Maestro through structure-based virtual screening and molecular dynamics (MD) simulation application. Virtual screening of nuclear-receptor ligands was done, and the binding modes with protein-ligand interactions of newer entity(s) were investigated. Further, binding energy prediction, Stability studies using molecular dynamics (MD) simulation of PPARα and γ complex was performed with the most promising hit along with the structural comparative analysis of approved PPARα/γ agonists with screened hit was done for knowledge-based SAR. Results and Discussion: The silicone chip-based approach recognized the most capable nine hits and had better predictive binding energy as compared to the reference drug compound (Tesaglitazar). In this study, the key amino acid residues of binding pockets of both targets PPARα/γ were acknowledged as essential and were found to be associated in the key interactions with the most potential dual hit (ChemDiv-3269-0443). Stability studies using molecular dynamics (MD) simulation of PPARα and γ complex was performed with the most promising hit and found root mean square deviation (RMSD) stabile around 2Å and 2.1Å, respectively. Frequency distribution data also revealed that the key residues of both proteins showed maximum contacts with a potent hit during the MD simulation of 20 nanoseconds (ns). The knowledge-based SAR studies of PPARα/γ agonists were studied using 2D structures of approved drugs like aleglitazar, tesaglitazar, etc. for successful designing and synthesis of compounds PPARγ agonistic candidates with anti-hyperlipidimic potential.

Keywords: computational, diabetes, PPAR, simulation

Procedia PDF Downloads 85

Authors: Ali Rahnamoun, Adri van Duin

Abstract:

The concept of high velocity particle impact on the spacecraft surface materials has been one of the important issues in the design of such materials. Among these particles, water clusters might be the most abundant and the most important particles to be studied. The importance of water clusters is that upon impact on the surface of the materials, they can cause damage to the material and also if they are sub-cooled water clusters, they can attach to the surface of the materials and cause ice accumulation on the surface which is very problematic in spacecraft and also aircraft operations. The dynamics of the collisions between amorphous silica structures and water clusters with impact velocities of 1 km/s to 10 km/s are studied using the ReaxFF reactive molecular dynamics simulation method. The initial water clusters include 150 water molecules and the water clusters are collided on the surface of amorphous fully oxidized and suboxide silica structures. These simulations show that the most abundant molecules observed on the silica surfaces, other than reflecting water molecules, are H3O+ and OH- for the water cluster impacts on suboxide and fully oxidized silica structures, respectively. The effect of impact velocity on the change of silica mass is studied. At high impact velocities the water molecules attach to the silica surface through a chemisorption process meaning that water molecule dissociates through the interaction with silica surface. However, at low impact velocities, physisorbed water molecules are also observed, which means water molecule attaches and accumulates on the silica surface. The amount of physisorbed waters molecules at low velocities is higher on the suboxide silica surfaces. The evolution of the temperatures of the water clusters during the collisions indicates that the possibility of electron excitement at impact velocities less than 10 km/s is minimal and ReaxFF reactive molecular dynamics simulation can predict the chemistry of these hypervelocity impacts. However, at impact velocities close to 10 km/s the average temperature of the impacting water clusters increase to about 2000K, with individual molecules oocasionally reaching temperatures of over 8000K and thus will be prudent to consider the concept of electron excitation at these higher impact velocities which goes beyond the current ReaxFF ability.

Keywords: spacecraft materials, hypervelocity impact, reactive molecular dynamics simulation, amorphous silica

Procedia PDF Downloads 402

Authors: Moulay Driss Mellaoui, Abdallah Imjjad, Rachid Boutiddar, Haydar Mohammad-Salim, Nivedita Acharjee, Hassan Bourzi, Souad El Issami, Khalid Abbiche, Hanane Zejli

Abstract:

We have investigated the underlying molecular processes involved in the [3+2] cycloaddition (32CA) reactions between N-methyl-C-(2-furyl) nitrone and three acetylene derivatives: 4b, 5b, and 6b. For this investigation, we utilized molecular electron density theory (MEDT) and density functional theory (DFT) methods at the B3LYP-D3/6 31G (d) computational level. These 32CA reactions, which exhibit a zwitterionic (zw-type) nature, proceed through a one-step mechanism with activation enthalpies ranging from 8.80 to 14.37 kcal mol−1 in acetonitrile and ethanol solvents. When the nitrone reacts with phenyl methyl propiolate (4b), two regioisomeric pathways lead to the formation of two products: P1,5-4b and P1,4-4b. On the other hand, when the nitrone reacts with dimethyl acetylene dicarboxylate (5b) and acetylene dicarboxylic acid (but-2-ynedioic acid) (6b), it results in the formation of a single product. Through topological analysis, we can categorize the nitrone as a zwitterionic three-atom component (TAC). Furthermore, the analysis of conceptual density functional theory (CDFT) indices classifies the 32CA reactions of the nitrone with 4b, 5b, and 6b as forward electron density flux (FEDF) reactions. The study of bond evolution theory (BET) reveals that the formation of new C-C and C-O covalent bonds does not initiate in the transition states, as the intermediate stages of these reactions display pseudoradical centers of the atoms already involved in bonding.

Keywords: 4-isoxazoline, DFT/B3LYP-D3, regioselectivity, cycloaddition reaction, MEDT, ELF

Procedia PDF Downloads 159

Authors: Drissi Mokhtaria, Chouaih Abdelkader, Fodil Hamzaoui

Abstract:

Our work is about a comparison of experimental and theoretical results of the electron charge density distribution and the electrostatic potential around the M-Nitrophenol Molecule (m-NPH) kwon for its interesting physical characteristics. The molecular experimental results have been obtained from a high-resolution X-ray diffraction study. Theoretical investigations were performed under the Gaussian program using the Density Functional Theory at B3LYP level of theory at 6-31G*. The multipolar model of Hansen and Coppens was used for the experimental electron charge density distribution around the molecule, while we used the DFT methods for the theoretical calculations. The electron charge density obtained in both methods allowed us to find out the different molecular properties such us the electrostatic potential and the dipole moment which were finally subject to a comparison leading to an outcome of a good matching results obtained in both methods.

Keywords: electron charge density, m-nitrophenol, nonlinear optical compound, electrostatic potential, optimized geometric

Procedia PDF Downloads 256

Authors: P. S. Jagadeesh Kumar, Yang Yung, Wenli Hu

Abstract:

Speech emotion classification is a dominant research field in finding a sturdy and profligate classifier appropriate for different real-life applications. This effort accentuates on classifying different emotions from speech signal quarried from the features related to pitch, formants, energy contours, jitter, shimmer, spectral, perceptual and temporal features. Tensor deep stacking neural networks were supported to examine the factors that influence the classification success rate. Facial electromyography signals were composed of several forms of focuses in a controlled atmosphere by means of audio-visual stimuli. Proficient facial electromyography signals were pre-processed using moving average filter, and a set of arithmetical features were excavated. Extracted features were mapped into consistent emotions using bilinear mapping. With facial electromyography signals, a database comprising diverse emotions will be exposed with a suitable fine-tuning of features and training data. A success rate of 92% can be attained deprived of increasing the system connivance and the computation time for sorting diverse emotional states.

Keywords: speech emotion classification, tensor deep stacking neural networks, facial electromyography, bilinear mapping, audio-visual stimuli

Procedia PDF Downloads 236

Authors: Tarek Aboueldahab, Amin Mohamed Nassar

Abstract:

Wind energy is a fluctuating energy source unlike conventional power plants, thus, it is necessary to accurately predict short term wind speed to integrate wind energy in the electricity supply structure. To do so, we present a hybrid artificial intelligence model of short term wind speed prediction based on passive aggregation of the particle swarm optimization and neural networks. As a result, improvement of the prediction accuracy is obviously obtained compared to the standard artificial intelligence method.

Keywords: artificial intelligence, neural networks, particle swarm optimization, passive aggregation, wind speed prediction

Procedia PDF Downloads 433

Authors: Samir Al-Zobaidi

Abstract:

This study attempts to understand the effect of different UV irradiation methods on the intercalation of LDPE/MMT nanocomposites, and its molecular behavior at certain isothermal crystallization temperature. Three different methods of UV exposure were employed using single composition of LDPE/MMT nanocomposites. All samples were annealed for 5 hours at a crystallization temperature of 100°C. The crystallization temperature was chosen to be at large supercooling temperature to ensure quick and complete crystallization. The raw material of LDPE consisted of two stable monoclinic and orthorhombic phases according to XRD results. The thermal behavior of both phases acted differently when UV exposure method was changed. The monoclinic phase was more dependent on the method used compared to the orthorhombic phase. The intercalation of clay, as well as, the non-isothermal crystallization temperature, has also shown a clear dependency on the type of UV exposure. A third phase that is thermally less stable was also observed. Its respond to UV irradiation was greater since it contains low molecular weight entities which make it more vulnerable to any UV exposure.

Keywords: LDPE/MMt nanocomposites, crystallization, UV irradiation, intercalation

Procedia PDF Downloads 368

Authors: K. Frahtia, I. Mihoubi, S. Picot

Abstract:

Leishmaniasis is a group of parasitic disease with a varied clinical expression caused by flagellate protozoa of the Leishmania genus. These diseases are transmitted to humans and animals by the sting of a vector insect, the female sandfly. Among the groups of dipteral disease vectors, Phlebotominae occupy a prime position and play a significant role in human pathology, such as leishmaniasis that affects nearly 350 million people worldwide. The vector control operation launched by health services throughout the country proves to be effective since despite the prevalence of the disease remains high especially in rural areas, leishmaniasis appears to be declining in Algeria. In this context, this study mainly concerns molecular detection of Leishmania from the vector. Furthermore, a molecular diagnosis has also been made on skin samples taken from patients in the region of Constantine, located in the North-East of Algeria. Concerning the vector, 5858 sandflies were captured, including 4360 males and 1498 females. Male specimens were identified based on their morphological. The morphological identification highlighted the presence of the Phlebotomus genus with a prevalence of 93% against 7% represented by the Sergentomyia genus. About the identified species, P. perniciosus is the most abundant with 59.4% of the male identified population followed by P. longicuspis with 24.7% of the workforce. P. perfiliewi is poorly represented by 6.7% of specimens followed by P. papatasi with 2.2% and 1.5% S. dreyfussi. Concerning skin samples, 45/79 (56.96%) collected samples were found positive by real-time PCR. This rate appears to be in sharp decline compared to previous years (alert peak of 30,227 cases in 2005). Concerning the detection of Leishmania from sandflies by RT-PCR, the results show that 3/60 PCR performed genus are positive with melting temperatures corresponding to that of the reference strain (84.1 +/- 0.4 ° C for L. infantum). This proves that the vectors were parasitized. On the other side, identification by RT-PCR species did not give any results. This could be explained by the presence of an insufficient amount of leishmanian DNA in the vector, and therefore support the hypothesis of the regression of leishmaniasis in Constantine.

Keywords: Algeria, molecular diagnostic, phlebotomus, real time PCR

Procedia PDF Downloads 259

Authors: Feng Wang, Vladislav Vasilyev

Abstract:

Ferrocene (Fe(C5H5)2, i.e., di-cyclopentadienyle iron (FeCp2) or Fc) is a unique example of ‘wrong but seminal’ in chemistry history. It has significant applications in a number of areas such as homogeneous catalysis, polymer chemistry, molecular sensing, and nonlinear optical materials. However, the ‘molecular carousel’ has been a ‘notoriously difficult example’ and subject to long debate for its conformation and properties. Ferrocene is a dynamic molecule. As a result, understanding of the dynamical properties of ferrocene is very important to understand the conformational properties of Fc. In the present study, molecular dynamic (MD) simulations are performed. In the simulation, we use 5 geometrical parameters to define the overall conformation of Fc and all the rest is a thermal noise. The five parameters are defined as: three parameters d---the distance between two Cp planes, α and δ to define the relative positions of the Cp planes, in which α is the angle of the Cp tilt and δ the angle the two Cp plane rotation like a carousel. Two parameters to position the Fe atom between two Cps, i.e., d1 for Fe-Cp1 and d2 for Fe-Cp2 distances. Our preliminary MD simulation discovered the five parameters behave differently. Distances of Fe to the Cp planes show that they are independent, practically identical without correlation. The relative position of two Cp rings, α, indicates that the two Cp planes are most likely not in a parallel position, rather, they tilt in a small angle α≠ 0°. The mean plane dihedral angle δ ≠ 0°. Moreover, δ is neither 0° nor 36°, indicating under those conditions, Fc is neither in a perfect eclipsed structure nor a perfect staggered structure. The simulations show that when the temperature is above 80K, the conformers are virtually in free rotations, A very interesting result from the MD simulation is the five C-Fe bond distances from the same Cp ring. They are surprisingly not identical but in three groups of 2, 2 and 1. We describe the pentagon formed by five carbon atoms as ‘turtle swimming’ for the motion of the Cp rings of Fc as shown in their dynamical animation video. The Fe- C(1) and Fe-C(2) which are identical as ‘the turtle back legs’, Fe-C(3) and Fe-C(4) which are also identical as turtle front paws’, and Fe-C(5) ---’the turtle head’. Such as ‘turtle swimming’ analog may be able to explain the single substituted derivatives of Fc. Again, the mean Fe-C distance obtained from MD simulation is larger than the quantum mechanically calculated Fe-C distances for eclipsed and staggered Fc, with larger deviation with respect to the eclipsed Fc than the staggered Fc. The same trend is obtained for the five Fe-C-H angles from same Cp ring of Fc. The simulated mean IR spectrum at 7K shows split spectral peaks at approximately 470 cm-1 and 488 cm-1, in excellent agreement with quantum mechanically calculated gas phase IR spectrum for eclipsed Fc. As the temperature increases over 80K, the clearly splitting IR spectrum become a very board single peak. Preliminary MD results will be presented.

Keywords: ferrocene conformation, molecular dynamics simulation, conformer orientation, eclipsed and staggered ferrocene

Procedia PDF Downloads 206

Authors: Madhushi Bandara, Dharshana Kasthurirathna, Danaja Maldeniya, Mahendra Piraveenan

Abstract:

Community detection is an extremely useful technique in understanding the structure and function of a social network. Louvain algorithm, which is based on Newman-Girman modularity optimization technique, is extensively used as a computationally efficient method extract the communities in social networks. It has been suggested that the nodes that are in close geographical proximity have a higher tendency of forming communities. Variants of the Newman-Girman modularity measure such as dist-modularity try to normalize the effect of geographical proximity to extract geographically dispersed communities, at the expense of losing the information about the geographically proximate communities. In this work, we propose a method to extract geographically dispersed communities while preserving the information about the geographically proximate communities, by analyzing the ‘community network’, where the centroids of communities would be considered as network nodes. We suggest that the inter-community link strengths, which are normalized over the community sizes, may be used to identify and extract the ‘overlay communities’. The overlay communities would have relatively higher link strengths, despite being relatively apart in their spatial distribution. We apply this method to the Gowalla online social network, which contains the geographical signatures of its users, and identify the overlay communities within it.

Keywords: social networks, community detection, modularity optimization, geographically dispersed communities

Procedia PDF Downloads 222

Authors: Masoumeh Mofarrah, Amir NahanMoghadam

Abstract:

Higher oil prices and increasing oil demand are main reasons for great attention to Enhanced Oil Recovery (EOR). Comprehensive researches have been accomplished to develop, appraise and improve EOR methods and their application. Recently Artificial Intelligence (AI) gained popularity in petroleum industry that can help petroleum engineers to solve some fundamental petroleum engineering problems such as reservoir simulation, EOR project risk analysis, well log interpretation and well test model selection. This study presents a historical overview of most popular AI tools including neural networks, genetic algorithms, fuzzy logic and expert systems in petroleum industry and discusses two case studies to represent the application of two mentioned AI methods for selecting an appropriate EOR method based on reservoir characterization in feasible and effective way.

Keywords: artificial intelligence, EOR, neural networks, expert systems

Procedia PDF Downloads 394

Authors: Vahid Asadzadeh, Amin Ataee

Abstract:

Since the advent of social media, there has been a wave of optimism among researchers and civic activists about the influence of virtual networks on the democratization process, which has gradually waned. One of the lesser-known concerns is how to increase the possibility of hearing the voices of different minorities. According to the theory of media logic, the media, using their technological capabilities, act as a structure through which events and ideas are interpreted. Social media, through the use of the learning machine and the use of algorithms, has formed a kind of structure in which the voices of minorities and less popular topics are lost among the commotion of the trends. In fact, the recommended systems and algorithms used in social media are designed to help promote trends and make popular content more popular, and content that belongs to minorities is constantly marginalized. As social networks gradually play a more active role in politics, the possibility of freely participating in the reproduction and reinterpretation of structures in general and political structures in particular (as Laclau‎ and Mouffe had in mind‎) can be considered as criteria to democracy in action. The point is that the media logic of virtual networks is shaped by the rule and even the tyranny of the majority, and this logic does not make it possible to design a self-foundation and self-revolutionary model of democracy. In other words, today's social networks, though seemingly full of variety But they are governed by the logic of homogeneity, and they do not have the possibility of multiplicity as is the case in immanent radical democracies (influenced by Gilles Deleuze). However, with the emergence and increasing popularity of Clubhouse as a new social media, there seems to be a shift in the social media space, and that is the diminishing role of algorithms and systems reconditioners as content delivery interfaces. This has led to the fact that in the Clubhouse, the voices of minorities are better heard, and the diversity of political tendencies manifests itself better. The purpose of this article is to show, first, how social networks serve the elimination of minorities in general, and second, to argue that the media logic of social networks must adapt to new interpretations of democracy that give more space to minorities and human rights. Finally, this article will show how the Clubhouse serves the new interpretations of democracy at least in a minimal way. To achieve the mentioned goals, in this article by a descriptive-analytical method, first, the relation between media logic and postmodern democracy will be inquired. The political economy popularity in social media and its conflict with democracy will be discussed. Finally, it will be explored how the Clubhouse provides a new horizon for the concepts embodied in radical democracy, a horizon that more effectively serves the rights of minorities and human rights in general.

Keywords: algorithmic tyranny, Clubhouse, minority rights, radical democracy, social media

Procedia PDF Downloads 136

Authors: Hamza Javar Magnier, Leslie V. Woodcock

Abstract:

We report extensive molecular dynamics (MD) computational investigations into the thermodynamic description of supercritical properties for a model fluid that is the simplest realistic representation of atoms or molecules. The pair potential is a hard-sphere repulsion of diameter σ with a very short attraction of length λσ. When λ = 1.005 the range is so short that the model atoms are referred to as “adhesive spheres”. Molecular dimers, trimers …etc. up to large clusters, or droplets, of many adhesive-sphere atoms are unambiguously defined. This then defines percolation transitions at the molecular level that bound the existence of gas and liquid phases at supercritical temperatures, and which define the existence of a supercritical mesophase. Both liquid and gas phases are seen to terminate at the loci of percolation transitions, and below a second characteristic temperature (Tc2) are separated by the supercritical mesophase. An analysis of the distribution of clusters in gas, meso- and liquid phases confirms the colloidal nature of this mesophase. The general phase behaviour is compared with both experimental properties of the water-steam supercritical region and also with formally exact cluster theory of Mayer and Mayer. Both are found to be consistent with the present findings that in this system the supercritical mesophase narrows in density with increasing T > Tc and terminates at a higher Tc2 at a confluence of the primary percolation loci. The expended plot of the MD data points in the mesophase of 7 critical and supercritical isotherms in highlight this narrowing in density of the linear-slope region of the mesophase as temperature is increased above the critical. This linearity in the mesophase implies the existence of a linear combination rule between gas and liquid which is an extension of the Lever rule in the subcritical region, and can be used to obtain critical parameters without resorting to experimental data in the two-phase region. Using this combination rule, the calculated critical parameters Tc = 0.2007 and Pc = 0.0278 are found be agree with the values found by of Largo and coworkers. The properties of this supercritical mesophase are shown to be consistent with an alternative description of the phenomenon of critical opalescence seen in the supercritical region of both molecular and colloidal-protein supercritical fluids.

Keywords: critical opalescence, supercritical, square-well, percolation transition, critical parameters.

Procedia PDF Downloads 505

Authors: Suk-Hyun Yu, Heeyong Kwon

Abstract:

Recently PM-10 has become a social and global issue. It is one of major air pollutants which affect human health. Therefore, it needs to be forecasted rapidly and precisely. However, PM-10 comes from various emission sources, and its level of concentration is largely dependent on meteorological and geographical factors of local and global region, so the forecasting of PM-10 concentration is very difficult. Neural network model can be used in the case. But, there are few cases of high concentration PM-10. It makes the learning of the neural network model difficult. In this paper, we suggest a simple input balancing method when the data distribution is uneven. It is based on the probability of appearance of the data. Experimental results show that the input balancing makes the neural networks’ learning easy and improves the forecasting rates.

Keywords: artificial intelligence, air quality prediction, neural networks, pattern recognition, PM-10

Procedia PDF Downloads 219

Authors: Mohsen Dourandish

Abstract:

Iran has a huge pipeline network in every state of country which is the longest and vastest pipeline network after Russia and USA (360,000 Km high pressure pipelines and 250,000 Km distribution networks). Furthermore in recent years National Iranian Gas Company is planning to develop natural gas network to cover all cities and villages above 20 families, in a way that 97 percent of Iran population will be gas consumer by 2020. In this condition, network resiliency will be the first priority of NIGC and due to that several planning for increasing resiliency of gas network is under construction. The most important strategy of NIGC is converting tree form pattern network to loop gas networks and developing underground gas storage near main gas consuming centers. In this regard NIGC is planning for construction of over 3500 km high-pressure pipeline and also 10 TCM gas storage capacities in UGSs.

Keywords: Iranian gas network, peak shaving, resiliency, underground gas storage

Procedia PDF Downloads 313

Authors: M. Pilgun

Abstract:

The report presents the results of a study of the specifics of speech perception by actors of video hosting services on the material of urban planning conflicts. To analyze the content, the multimodal approach using neural network technologies is employed. Analysis of word associations and associative networks of relevant stimulus revealed the evaluative reactions of the actors. Analysis of the data identified key topics that generated negative and positive perceptions from the participants. The calculation of social stress and social well-being indices based on user-generated content made it possible to build a rating of road transport construction objects according to the degree of negative and positive perception by actors.

Keywords: social media, speech perception, video hosting, networks

Procedia PDF Downloads 135

Authors: Mohanad Alhabo, Li Zhang, Naveed Nawaz

Abstract:

Small cell deployment in 5G networks is a promising technology to enhance capacity and coverage. However, unplanned deployment may cause high interference levels and high number of unnecessary handovers, which in turn will result in an increase in the signalling overhead. To guarantee service continuity, minimize unnecessary handovers, and reduce signalling overhead in heterogeneous networks, it is essential to properly model the handover decision problem. In this paper, we model the handover decision according to Multiple Attribute Decision Making (MADM) method, specifically Technique for Order Preference by Similarity to an Ideal Solution (TOPSIS). In this paper, we propose a hybrid TOPSIS method to control the handover in heterogeneous network. The proposed method adopts a hybrid weighting, which is a combination of entropy and standard deviation. A hybrid weighting control parameter is introduced to balance the impact of the standard deviation and entropy weighting on the network selection process and the overall performance. Our proposed method shows better performance, in terms of the number of frequent handovers and the mean user throughput, compared to the existing methods.

Keywords: handover, HetNets, interference, MADM, small cells, TOPSIS, weight

Procedia PDF Downloads 129

Authors: Guanghua Zhang, Fubao Wang, Weijun Duan

Abstract:

Convolution neural network (CNN) has attracted more and more attention on recent years. Especially in the field of computer vision and image classification. However, unsupervised learning with CNN has received less attention than supervised learning. In this work, we use a new powerful tool which is deep convolutional generative adversarial networks (DCGANs) to generate images from Sloan Digital Sky Survey. Training by various star and galaxy images, it shows that both the generator and the discriminator are good for unsupervised learning. In this paper, we also took several experiments to choose the best value for hyper-parameters and which could help to stabilize the training process and promise a good quality of the output.

Keywords: convolution neural network, discriminator, generator, unsupervised learning

Procedia PDF Downloads 249

Authors: Tomasz Frączek, Agata Paneth, Rafał Kamiński, Agnieszka Krakowiak, Piotr Paneth

Abstract:

Azoles are a promising class of the new generation of HIV-1 nonnucleoside reverse transcriptase inhibitors (NNRTIs). From thousands of reported compounds, many possess the same basic structure of an aryl substituted azole ring linked by a thioglycolamide chain with another aromatic ring. To find novel extensions for this primary scaffold, we explored the 5-position substitution of triazole NNRTIs using molecular docking followed by synthesis of selected compounds. We discovered that heterocyclic substituents in 5-position of the triazole ring are detrimental to the inhibitory activity of compounds with 4-membered thioglycolamide linker. This substitution seems to be viable only for compounds with a shorter 2-membered linker such as in derivatives of 4‐benzyl‐3‐(benzyl-sulfanyl)‐5‐(thiophen‐2‐yl)‐4H‐1,2,4‐triazole reported earlier. A new scaffold of 2‐[(4‐benzyl‐5‐methyl‐4H‐1,2,4‐triazol‐3‐yl)sulfanyl]‐N‐phenylacetamide has been identified in this study.

Keywords: docking, molecular modeling, drug design, novel scaffolds

Procedia PDF Downloads 528

Authors: Er-Yuan Chuang

Abstract:

Bio-mimetic matters have biological functionalities. This might be valuable in the development of versatile biomaterials. At biological fields, protein-based materials might be components to form a 3D network of extracellular biomolecules, containing growth factors. Also, the protein-based biomaterial provides biochemical and structural assistance of adjacent cells. In this study, we try to prepare protein based biomaterial, which was harvested from living animal. We analyzed it’s chemical, physical and biological property in vitro. Besides, in vivo bio-interaction of the prepared biomimetic matrix was tested in an animal model. The protein-based biomaterial has degradability and biocompatibility. This development could be used for tissue regenerations and be served as platform technologies.

Keywords: protein based, in vitro study, in vivo study, biomaterials

Procedia PDF Downloads 169

Authors: G. Voicu, C. D. Ghitulica, A. Cucuruz, C. Busuioc

Abstract:

In the field of tissue engineering, the compositional and microstructural features of the employed materials play an important role, with implications on the mechanical and biological behaviour of the medical devices. In this context, the development of calcium phosphate-natural biopolymer composites represents a choice of many scientific groups. Thus, tricalcium phosphate powders were synthesized by a wet method, namely co-precipitation, starting from high purity reagents. Moreover, the substitution of calcium with magnesium have been approached, in the 5-10 wt.% range. Afterwards, the phosphate powders were integrated into two types of composites with chitosan, different from morphological point of view. First, 3D porous scaffolds were obtained by a freeze-drying procedure. Second, uniform compact films were achieved by film casting. The influence of chitosan molecular weight (low, medium and high), as well as phosphate powder to polymer ratio (1:1 and 1:2) on the morphological properties, were analysed in detail. In conclusion, the reported biocomposites, prepared by a straightforward route are suitable for bone substitution or repairing applications.

Keywords: bone reconstruction, chitosan, composite scaffolds, tricalcium phosphate

Procedia PDF Downloads 231

Authors: Mohd Salmi Md Noorani, Ghada Al-Mahbashi, Sakhinah Abu Bakar

Abstract:

This paper investigates projective lag synchronization (PLS) behavior in drive response dynamical networks (DRDNs) model with identical nodes. A hybrid feedback control method is designed to achieve the PLS with mismatch and without mismatch terms. The stability of the error dynamics is proven theoretically using the Lyapunov stability theory. Finally, analytical results show that the states of the dynamical network with non-delayed coupling can be asymptotically synchronized onto a desired scaling factor under the designed controller. Moreover, the numerical simulations results demonstrate the validity of the proposed method.

Keywords: drive-response dynamical network, projective lag synchronization, hybrid feedback control, stability theory

Procedia PDF Downloads 376

Authors: K. Santacruz-Gomez, E. Silva-Campa, S. Álvarez-García, V. Mata-Haro, D. Soto-Puebla, M. Pedroza-Montero

Abstract:

Blood gamma irradiation is the only available method to prevent transfusion-associated graft versus host disease (TA-GVHD). However, when blood is irradiated, determine blood shelf time is crucial. Non-irradiated blood has a self-time from 21 to 35 days when is preserved with an anticoagulated solution and stored at 4°C. During their storage, red blood cells (RBC) undergo a series of biochemical, biomechanical and molecular changes involving what is known as storage lesion (SL). SL include loss of structural integrity of RBC, a decrease of 2,3-diphosphatidylglyceric acid levels, and an increase of both ion potassium concentration and hemoglobin (Hb). On the other hand, Atomic force Microscopy (AFM) represents a versatile tool for a nano-scale high-resolution topographic analysis in biological systems. In order to evaluate SL in irradiated and non-irradiated blood, RBC topography and morphometric parameters were obtained from an AFM XE-BIO system. Cell viability was followed using flow cytometry. Our results showed that early markers as nanoscale roughness, allow us to evaluate blood quality since another perspective.

Keywords: AFM, blood γ-irradiation, roughness, storage lesion

Procedia PDF Downloads 516