Search results for: biological molecular networks

Authors: Balimu Mwiya, Mundia Muya, Chabota Kaliba, Peter Mukalula

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Factors affecting construction unit cost vary depending on a country’s political, economic, social and technological inclinations. Factors affecting construction costs have been studied from various perspectives. Analysis of cost factors requires an appreciation of a country’s practices. Identified cost factors provide an indication of a country’s construction economic strata. The purpose of this paper is to identify the essential factors that affect unit cost estimation and their breakdown using artificial neural networks. Twenty-five (25) identified cost factors in road construction were subjected to a questionnaire survey and employing SPSS factor analysis the factors were reduced to eight. The 8 factors were analysed using the neural network (NN) to determine the proportionate breakdown of the cost factors in a given construction unit rate. NN predicted that political environment accounted 44% of the unit rate followed by contractor capacity at 22% and financial delays, project feasibility, overhead and profit each at 11%. Project location, material availability and corruption perception index had minimal impact on the unit cost from the training data provided. Quantified cost factors can be incorporated in unit cost estimation models (UCEM) to produce more accurate estimates. This can create improvements in the cost estimation of infrastructure projects and establish a benchmark standard to assist the process of alignment of work practises and training of new staff, permitting the on-going development of best practises in cost estimation to become more effective.

Keywords: construction cost factors, neural networks, roadworks, Zambian construction industry

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Authors: Hassan Masoumi, Ahad Salimi, Nazanin Barhemmat, Babak Gholami

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Artificial neural networks have gained a lot of interest as empirical models for their powerful representational capacity, multi input and output mapping characteristics. In fact, most feed-forward networks with nonlinear nodal functions have been proved to be universal approximates. In this paper, we propose a new supervised method for color image classification based on self organizing feature maps (SOFM). This algorithm is based on competitive learning. The method partitions the input space using self-organizing feature maps to introduce the concept of local neighborhoods. Our image classification system entered into RGB image. Experiments with simulated data showed that separability of classes increased when increasing training time. In additional, the result shows proposed algorithms are effective for color image classification.

Keywords: classification, SOFM algorithm, neural network, neighborhood, RGB image

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Authors: Xiuxia Sun, Yan Jin, Zilong Liu, Shiming Wei

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As a critical mineral component of shale, illite is essential in oil exploration and development due to its surface hydration characteristics and action mechanism. This paper, starting from the perspective of the molecular structure of organic matter, uses molecular dynamics simulation technology to deeply explore the interaction mechanism between organic molecules and the illite surface. In the study, we thoroughly considered the forces such as van der Waals force, electrostatic force, and steric hindrance and constructed an illite crystal model covering C8-C18 modifiers. Subsequently, we systematically analyzed surfactants' adsorption behavior and hydration characteristics with different alkyl chain numbers, lengths, and concentrations on the illite surface. The simulation results show that surfactant molecules with shorter alkyl chains present a lateral monolayer or inclined double-layer arrangement on the illite surface, and these two arrangements may coexist under different concentration conditions. In addition, with the increase in the number of alkyl chains, the interlayer spacing of illite increases significantly. In contrast, the change in alkyl chain length has a limited effect on surface properties. It is worth noting that the change in functional group structure has a particularly significant effect on the wettability of the illite surface, and its influence even exceeds the change in the alkyl chain structure. This discovery gives us a new perspective on understanding and regulating the wetting properties. The results obtained are consistent with the XRD analysis and wettability experimental data in this paper, further confirming the reliability of the research conclusions. This study deepened our understanding of illite's hydration characteristics and mechanism. We provided new ideas and directions for the molecular design and application development of oilfield chemicals.

Keywords: illite, surfactant, hydration, wettability, adsorption

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Authors: M. Omer Faruk, A. M. A. M. Zonaed Siddiki, M. Fazal Karim, Md. Masuduzzaman, S. Chowdhury, Md. Shafiqul Islam, M. Alamgir Hossain

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The dog tapeworms Echinococcus granulosus develop hydatid cysts in various organs in human and domestic animals worldwide including Bangladesh. The aim of this study was to identify and characterize the genotype of E. granulosus isolated from cattle using 12S rRNA and Cytochrome oxidase 1 (COX 1) genes. A total of 43 hydatid cyst samples were collected from 390 examined cattle samples derived from slaughterhouses. Among them, three cysts were fertile. Genomic DNA was extracted from germinal membrane and/or protoscoleces followed by PCR amplification of mitochondrial 12S rRNA and Cytochrome oxidase 1 gene fragments. The sequence data revealed existence of G1 (64.28%) and possible G3 (21.43%) genotypes for the first time in Bangladesh. The study indicates that common sheep strain G1 is the dominant subtype of E. granulosus in Chittagong region of Bangladesh. This will increase our understanding of the epidemiology of hydatidosis in the southern part of the country and will be useful to plan suitable control measures in the long run.

Keywords: Echinococcus granulosus, Cox1, 12S rRNA, molecular characterization, Bangladesh

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Authors: Muhammad Azam, Micheal Olaolu Arowolo, Fei He, Mihail Popescu, Dong Xu

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The number of biological papers is growing quickly, which means that the number of biological pathway figures in those papers is also increasing quickly. Each pathway figure shows extensive biological information, like the names of genes and how the genes are related. However, manually annotating pathway figures takes a lot of time and work. Even though using advanced image understanding models could speed up the process of curation, these models still need to be made more accurate. To improve gene name recognition from pathway figures, we applied a Siamese network to map image segments to a library of pictures containing known genes in a similar way to person recognition from photos in many photo applications. We used a triple loss function and a triplet spatial pyramid pooling network by combining the triplet convolution neural network and the spatial pyramid pooling (TSPP-Net). We compared VGG19 and VGG16 as the Siamese network model. VGG16 achieved better performance with an accuracy of 93%, which is much higher than OCR results.

Keywords: biological pathway, image understanding, gene name recognition, object detection, Siamese network, VGG

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Authors: Lucas Wilman Crispim, Patrícia Hallack, Maikel Ballester

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This work aims at modeling electric discharges in gas mixtures. The mathematical model mimics the ignition process in a commercial spark-plug when a high voltage is applied to the plug terminals. A longitudinal unidimensional Cartesian domain is chosen for the simulation region. Energy and mass transfer are considered for a macroscopic fluid representation, while energy transfer in molecular collisions and chemical reactions are contemplated at microscopic level. The macroscopic model is represented by a set of uncoupled partial differential equations. Microscopic effects are studied within a discrete model for electronic and molecular collisions in the frame of ZDPlasKin, a plasma modeling numerical tool. The BOLSIG+ solver is employed in solving the electronic Boltzmann equation. An operator splitting technique is used to separate microscopic and macroscopic models. The simulation gas is a mixture of atomic Argon neutral, excited and ionized. Spatial and temporal evolution of such species and temperature are presented and discussed.

Keywords: CFD, electronic discharge, ignition, spark plug

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Authors: Tugce Talay, Kadir Erkan

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In this study, the necessary steps for the design of axial flow permanent magnet motors are shown. The design and analysis of the engine were carried out based on ANSYS Maxwell program. The design parameters of the ANSYS Maxwell program and the artificial neural network system were established in MATLAB and the most efficient design parameters were found with the trained neural network. The results of the Maxwell program and the results of the artificial neural networks are compared and optimal working design parameters are found. The most efficient design parameters were submitted to the ANSYS Maxwell 3D design and the cogging torque was examined and design studies were carried out to reduce the cogging torque.

Keywords: AFPM, ANSYS Maxwell, cogging torque, design optimisation, efficiency, NNTOOL

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Authors: Chanasit Chaocharoenphat

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Hibiscus sabdariffa is a herbal plant that is commonly used for home remedies in Thailand. This study aims to determine the antioxidant activity of polyphenols, as oxidative stress plays a vital role in the development of cancer, and H. sabdariffa was used in this study. The total flavonoids content was determined using the aluminium chloride colourimetric method and expressed as quercetin equivalents (QE)/g and the antioxidant capacity of the flavonoids using the 2,2-diphenyl-1-picrylhydrazyl (DPPH) and 2,2'-azino-bis(3-ethylbenzothiazoline-6-sulfonic acid) (ABTS) radical scavenging capacity assays. The IC50 values of H. sabdariffa extract were 167.14 μg/mL ± 0.843 and 77.59 μg/mL ± 0.798, respectively. In the DPPH assay, vitamin C was used as a positive control, whereas Trolox was used as a positive control in the ABTS assay. To summarise, H. sabdariffa extract contains a high concentration of total flavonoids and exhibits potent antioxidant activity. However, additional antioxidant activity assays such as superoxide dismutase (SOD), reactive oxygen species (ROS), and reactive nitrogen species (RNS) scavenging assays and in vitro antioxidant experiments should be carried out to investigate the molecular mechanism of the compound.

Keywords: ABTS assay, antioxidant activity, Gracilaria fisheri, DPPH assays, total flavonoid content

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Authors: Koray U. Erbas

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Neural networks are appealing for many applications since they are able to learn complex non-linear relationships between input and output data. As the number of neurons and layers in a neural network increase, it is possible to represent more complex relationships with automatically extracted features. Nowadays Deep Neural Networks (DNNs) are widely used in Computer Vision problems such as; classification, object detection, segmentation image editing etc. In this work, Facial Emotion Recognition task is performed by proposed Convolutional Neural Network (CNN)-based DNN architecture using FER2013 Dataset. Moreover, the effects of different hyperparameters (activation function, kernel size, initializer, batch size and network size) are investigated and ablation study results for Pooling Layer, Dropout and Batch Normalization are presented.

Keywords: convolutional neural network, deep learning, deep learning based FER, facial emotion recognition

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Authors: C. I. Boshoff, S. Steenkamp-Jonker

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Cystic echinococcosis (CE), caused by Echinococcus granulosus is an important parasitic infection in livestock worldwide, with severe zoonotic potential. It is important to understand the variability of Echinococcus granulosus, as genotype variations may influence lifecycle patterns, development rate, and transmission. Cystic Echinococcus samples were collected from domestic animals in Eastern Cape Province, South Africa. A molecular study was performed on 14 hydatid cysts obtained from caprine, ovine and bovine livers in order to determine the Echinococcus granulosus strain present in these hosts. The sequencing of the mitochondrial cytochrome C oxidase subunit I (coxI) gene of the hydatid cysts produced sequences of 400 bp for each sample analysed. These sequences were aligned with those present in GenBank and a phylogenetic tree was constructed. Based on coxI genotype the isolates could be grouped into E. granulosus sensu stricto. The findings of the study represent a pilot molecular study on Echinococcus from domestic animals undertaken in South Africa.

Keywords: Echinococcus granulosus, genotypes, livestock, South Africa

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Authors: Zeina Merabi, Arij Dao

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The temporal order of information processing in the brain is an important code in many acoustic signals, including speech, music, and animal vocalizations. Despite its significance, surprisingly little is known about its underlying cellular mechanisms and network manifestations. In the songbird telencephalic nucleus HVC, a subset of neurons shows temporal combination sensitivity (TCS). These neurons show a high temporal specificity, responding differently to distinct patterns of spectral elements and their combinations. HVC neuron types include basal-ganglia-projecting HVCX, forebrain-projecting HVCRA, and interneurons (HVC¬INT), each exhibiting distinct cellular, electrophysiological and functional properties. In this work, we develop conductance-based neural network models connecting the different classes of HVC neurons via different wiring scenarios, aiming to explore possible neural mechanisms that orchestrate the combination sensitivity property exhibited by HVCX, as well as replicating in vivo firing patterns observed when TCS neurons are presented with various auditory stimuli. The ionic and synaptic currents for each class of neurons that are presented in our networks and are based on pharmacological studies, rendering our networks biologically plausible. We present for the first time several realistic scenarios in which the different types of HVC neurons can interact to produce this behavior. The different networks highlight neural mechanisms that could potentially help to explain some aspects of combination sensitivity, including 1) interplay between inhibitory interneurons’ activity and the post inhibitory firing of the HVCX neurons enabled by T-type Ca2+ and H currents, 2) temporal summation of synaptic inputs at the TCS site of opposing signals that are time-and frequency- dependent, and 3) reciprocal inhibitory and excitatory loops as a potent mechanism to encode information over many milliseconds. The result is a plausible network model characterizing auditory processing in HVC. Our next step is to test the predictions of the model.

Keywords: combination sensitivity, songbirds, neural networks, spatiotemporal integration

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Authors: Mohamed Fawzy Elzarei, Yousef Mohammed Al-Dakheel, Ali Mohamed Alseaf

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Modern molecular techniques, like single marker analysis for linked traits to these markers, can provide us with rapid and accurate genetic results. In the last two decades of the last century, the applications of molecular techniques were reached a faraway point in cattle, sheep, and pig. In goats, especially in our region, the application of molecular techniques is still far from other species. As reported by many researchers, microsatellites marker is one of the suitable markers for lie studies. The single marker linked to traits of interest is one technique allowed us to early select animals without the necessity for mapping the entire genome. Simplicity, applicability, and low cost of this technique gave this technique a wide range of applications in many areas of genetics and molecular biology. Also, this technique provides a useful approach for evaluating genetic differentiation, particularly in populations that are poorly known genetically. The expected breeding value (EBV) and yield deviation (YD) are considered as the most parameters used for studying the linkage between quantitative characteristics and molecular markers, since these values are raw data corrected for the non-genetic factors. A total of 17 microsatellites markers (from chromosomes 6, 14, 18, 20 and 23) were used in this study to search for areas that could be responsible for genetic variability for some milk traits and search of chromosomal regions that explain part of the phenotypic variance. Results of single-marker analyses were used to identify the linkage between microsatellite markers and variation in EBVs of these traits, Milk yield, Protein percentage, Fat percentage, Litter size and weight at birth, and litter size and weight at weaning. The estimates of the parameters from forward and backward solutions using stepwise regression procedure on milk yield trait, only two markers, OARCP9 and AGLA29, showed a highly significant effect (p≤0.01) in backward and forward solutions. The forward solution for different equations conducted that R2 of these equations were highly depending on only two partials regressions coefficient (βi,) for these markers. For the milk protein trait, four marker showed significant effect BMS2361, CSSM66 (p≤0.01), BMS2626, and OARCP9 (p≤0.05). By the other way, four markers (MCM147, BM1225, INRA006, andINRA133) showed highly significant effect (p≤0.01) in both backward and forward solutions in association with milk fat trait. For both litter size at birth and at weaning traits, only one marker (BM143(p≤0.01) and RJH1 (p≤0.05), respectively) showed a significant effect in backward and forward solutions. The estimates of the parameters from forward and backward solution using stepwise regression procedure on litter weight at birth (LWB) trait only one marker (MCM147) showed highly significant effect (p≤0.01) and two marker (ILSTS011, CSSM66) showed a significant effect (p≤0.05) in backward and forward solutions.

Keywords: microsatellites marker, estimated breeding value, stepwise regression, milk traits

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Authors: Mamouni Mohammed Dhiya Eddine

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This work aims at studying the exploitation of high-speed networks of clusters for distributed storage. Parallel applications running on clusters require both high-performance communications between nodes and efficient access to the storage system. Many studies on network technologies led to the design of dedicated architectures for clusters with very fast communications between computing nodes. Efficient distributed storage in clusters has been essentially developed by adding parallelization mechanisms so that the server(s) may sustain an increased workload. In this work, we propose to improve the performance of distributed storage systems in clusters by efficiently using the underlying high-performance network to access distant storage systems. The main question we are addressing is: do high-speed networks of clusters fit the requirements of a transparent, efficient and high-performance access to remote storage? We show that storage requirements are very different from those of parallel computation. High-speed networks of clusters were designed to optimize communications between different nodes of a parallel application. We study their utilization in a very different context, storage in clusters, where client-server models are generally used to access remote storage (for instance NFS, PVFS or LUSTRE). Our experimental study based on the usage of the GM programming interface of MYRINET high-speed networks for distributed storage raised several interesting problems. Firstly, the specific memory utilization in the storage access system layers does not easily fit the traditional memory model of high-speed networks. Secondly, client-server models that are used for distributed storage have specific requirements on message control and event processing, which are not handled by existing interfaces. We propose different solutions to solve communication control problems at the filesystem level. We show that a modification of the network programming interface is required. Data transfer issues need an adaptation of the operating system. We detail several propositions for network programming interfaces which make their utilization easier in the context of distributed storage. The integration of a flexible processing of data transfer in the new programming interface MYRINET/MX is finally presented. Performance evaluations show that its usage in the context of both storage and other types of applications is easy and efficient.

Keywords: distributed storage, remote file access, cluster, high-speed network, MYRINET, zero-copy, memory registration, communication control, event notification, application programming interface

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Authors: Van-Thanh Ho, Hyoungsoon Lee, Jaiyoung Ryu

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Efficient pressure distribution within soft robotic systems, specifically to the pneumatic artificial muscle (PAM) regions, is essential to minimize energy consumption. This optimization involves adjusting reservoir pressure, pipe diameter, and branching network layout to reduce flow speed and pressure drop while enhancing flow efficiency. The outcome of this optimization is a lightweight power source and reduced mechanical impedance, enabling extended wear and movement. To achieve this, a branching network system was created by combining pipe components and intricate cross-sectional area variations, employing the principle of minimal work based on a complete virtual human exosuit. The results indicate that modifying the cross-sectional area of the branching network, gradually decreasing it, reduces velocity and enhances momentum compensation, preventing flow disturbances at separation regions. These optimized designs achieve uniform velocity distribution (uniformity index > 94%) prior to entering the connection pipe, with a pressure drop of less than 5%. The design must also consider the length-to-diameter ratio for fluid dynamic performance and production cost. This approach can be utilized to create a comprehensive PAM system, integrating well-designed tube networks and complex pneumatic models.

Keywords: pneumatic artificial muscles, pipe networks, pressure drop, compressible turbulent flow, uniformity flow, murray's law

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Authors: Aderonke Oluseun Akinwumi, Olusola A. Komolaf

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This paper gives information about the wide array of challenges facing both the electric utilities and consumers in the distribution system in developing countries, using Obafemi Awolowo University, Ile-Ife Nigeria as a case study. It also proffers cost-effective solution through remote monitoring, diagnostic and operation of distribution networks without compromising the system reliability. As utilities move from manned and unintelligent networks to completely unmanned smart grids, switching activities at substations and feeders will be managed and controlled remotely by dedicated systems hence this design. The Substation Remote Diagnostic and Operation Solution (sRDOs) would remotely monitor the load on Medium Voltage (MV) and Low Voltage (LV) feeders as well as distribution transformers and allow the utility disconnect non-paying customers with absolutely no extra resource deployment and without interrupting supply to paying customers. The aftermath of the implementation of this design improved the lifetime of key distribution infrastructure by automatically isolating feeders during overload conditions and more importantly erring consumers. This increased the ratio of revenue generated on electricity bills to total network load.

Keywords: electric utility, consumers, remote monitoring, diagnostic, system reliability, manned and unintelligent networks, unmanned smart grids, switching activities, medium voltage, low voltage, distribution transformer

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Authors: Barbara Farinon, Maurizio E. Picarella, Lorenzo Mancini, Andrea Mazzucato

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Italy is notoriously a secondary center of diversification for cultivated tomatoes (Solanum lycopersicum L.). The study of phenotypic and genetic diversity in landrace collections is important for germplasm conservation and biodiversity protection. Here, we set up to study the germplasm collected in the region of Lazio in Central Italy with a focus on the distinctiveness among landraces and the attribution of membership to unnamed accessions. Our regional collection included 30 accessions belonging to six different locally recognized landraces and 21 unnamed accessions. All accessions were gathered in Lazio and belonged to the collection held at the Regional Agency for the Development and Innovation of Agriculture in Lazio (ARSIAL, in the application of the Regional Act n. 15/2000, funded by Lazio Rural Development Plan 2014 – 2020 Agro-environmental Measure, Action 10.2.1) and at the University of Tuscia. We included 13 control genotypes as references. The collection showed wide phenotypic variability for several traits, such as fruit weight (range 14-277 g), locule number (2-12), shape index (0.54-2.65), yield (0.24-3.08 kg/plant), and soluble solids (3.4-7.5 °B). A few landraces showed uncommon phenotypes, such as potato leaf, colorless fruit epidermis, or delayed ripening. Multivariate analysis of 25 cardinal phenotypic variables grouped the named varieties and allowed to assign of some of the unnamed to recognized groups. A case study for distinctiveness is presented for the flattened-ribbed types that presented overlapping distribution according to the phenotypic data. Molecular markers retrieved by previous studies revealed differences compared to the phenotyping clustering, indicating that the named varieties “Scatolone di Bolsena” and “Pantano Romanesco” belong to the Marmande group, together with the reference landrace from Tuscany “Costoluto Fiorentino”. Differently, the landrace “Spagnoletta di Formia e Gaeta” was clearly distinct from the former at the molecular level. Therefore, a genotypic analysis of the analyzed collection appears needed to better define the molecular distinctiveness among the flattened-ribbed accessions, as well as to properly attribute the membership group of the unnamed accessions.

Keywords: distinctiveness, flattened-ribbed fruits, regional landraces, tomato

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Authors: Purva Joshi, Rohit Thanki, Omar Hanif

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Unmanned aerial vehicles (UAVs) are becoming increasingly important in various industrial applications and sectors. Nowadays, a multi UAV network is used for specific types of communication (e.g., military) and monitoring purposes. Therefore, it is critical to reducing propagation delay during communication between UAVs, which is essential in a multi UAV network. This paper presents how the propagation delay between the base station (BS) and the UAVs is reduced using a searching algorithm. Furthermore, the iterative-based K-nearest neighbor (k-NN) algorithm and Travelling Salesmen Problem (TSP) algorthm were utilized to optimize the distance between BS and individual UAV to overcome the problem of propagation delay in multi UAV networks. The simulation results show that this proposed method reduced complexity, improved reliability, and reduced propagation delay in multi UAV networks.

Keywords: multi UAV network, optimal distance, propagation delay, K - nearest neighbor, traveling salesmen problem

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Authors: Won-Seok Kim, Hyung-Ik Shin

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Self-rated health (SRH) is a subjective assessment of individual health and has been identified as a strong predictor for mortality and morbidity. However few studies have been directed to the factors associated with SRH in persons with disabilities (PWD). We used data of 7th Korean national survey for 5307 PWD in 2008. Multiple logistic regression analysis was performed to find out independent risk factors for poor SRH in PWD. As a result, indicators of physical condition (poor instrumental ADL), socioeconomic disadvantages (poor education, economically inactive, low self-rated social class, medicaid in health insurance, presence of unmet need for hospital use) and social participation and networks (no use of internet service) were selected as independent risk factors for poor SRH in final model. Findings in the present study would be helpful in making a program to promote the health and narrow the gap of health status between the PWD.

Keywords: disabilities, risk factors, self-rated health, socioeconomic disadvantages, social networks

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Authors: Chaitanya Chawla, Divya Panwar, Gurneesh Singh Anand, M. P. S Bhatia

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This paper presents a deep-learning mechanism for classifying computer generated images and photographic images. The proposed method accounts for a convolutional layer capable of automatically learning correlation between neighbouring pixels. In the current form, Convolutional Neural Network (CNN) will learn features based on an image's content instead of the structural features of the image. The layer is particularly designed to subdue an image's content and robustly learn the sensor pattern noise features (usually inherited from image processing in a camera) as well as the statistical properties of images. The paper was assessed on latest natural and computer generated images, and it was concluded that it performs better than the current state of the art methods.

Keywords: image forensics, computer graphics, classification, deep learning, convolutional neural networks

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Authors: L. J. Díaz, M. A. Hernández, A. K. Molina, A. Bermúdez, C. Crane, V. M. Pabón

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One of the most important biological indicators that show the exposure to the radiation is the micronuclei (MN). This technique is using to determinate the radiation effects in blood cultures as a biological control and a complement to the physics dosimetry. In Colombia the necessity to apply this analysis has emerged due to the current biological indicator most used is the chromosomal aberrations (CA), that is why it is essential the MN technique’s standardization and validation to have enough tools to improve the radioprotection topic in the country. Besides, this technique will be applied on the construction of a dose-response curve, that allow measure an approximately dose to irradiated people according to MN frequency found. Inside the steps that carried out to accomplish the standardization and validation is the statistic analysis from the lectures of “in vitro” peripheral blood cultures with different analysts, also it was determinate the best culture medium and conditions for the MN can be detected easily.

Keywords: micronuclei, radioprotection, standardization, validation

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Authors: Ria Ghosh, Soumendra Singh, Dipanjan Mukherjee, Susmita Mondal, Monojit Das, Uttam Pal, Aniruddha Adhikari, Aman Bhushan, Surajit Bose, Siddharth Sankar Bhattacharyya, Debasish Pal, Tanusri Saha-Dasgupta, Maitree Bhattacharyya, Debasis Bhattacharyya, Asim Kumar Mallick, Ranjan Das, Samir Kumar Pal

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Drug delivery to a target without adverse effects is one of the major criteria for clinical use. Herein, we have made an attempt to explore the delivery efficacy of SDS surfactant in a monomer and micellar stage during the delivery of the model drug, Toluidine Blue (TB) from the micellar cavity to DNA. Molecular recognition of pre-micellar SDS encapsulated TB with DNA occurs at a rate constant of k1 ~652 s 1. However, no significant release of encapsulated TB at micellar concentration was observed within the experimental time frame. This originated from the higher binding affinity of TB towards the nano-cavity of SDS at micellar concentration which does not allow the delivery of TB from the nano-cavity of SDS micelles to DNA. Thus, molecular recognition controls the extent of DNA recognition by TB which in turn modulates the rate of delivery of TB from SDS in a concentration-dependent manner.

Keywords: DNA, drug delivery, micelle, pre-micelle, SDS, toluidine blue

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Authors: Ulas Vural, M. Ergun Okay, E. Mesut Yildiz

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Telecommunication service providers demand accurate and precise prediction of customer churn probabilities to increase the effectiveness of their customer relation services. The large amount of customer data owned by the service providers is suitable for analysis by machine learning methods. In this study, expenditure data of customers are analyzed by using an artificial neural network (ANN). The ANN model is applied to the data of customers with different billing duration. The proposed model successfully predicts the churn probabilities at 83% accuracy for only three months expenditure data and the prediction accuracy increases up to 89% when the nine month data is used. The experiments also show that the accuracy of ANN model increases on an extended feature set with information of the changes on the bill amounts.

Keywords: customer relationship management, churn prediction, telecom industry, deep learning, artificial neural networks

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Authors: Sundaram Arulmozhiraja, Kanade Shimizu, Yuta Yamamoto, Satoshi Ichikawa, Maenaka Katsumi, Hiroaki Tokiwa

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Drug discovery is shifting from small molecule based drugs targeting local active site to middle molecules (MM) targeting large, flat, and groove-shaped binding sites, for example, protein-protein interface because at least half of all targets assumed to be involved in human disease have been classified as “difficult to drug” with traditional small molecules. Hence, MMs such as peptides, natural products, glycans, nucleic acids with various high potent bioactivities become important targets for drug discovery programs in the recent years as they could be used for ‘undruggable” intracellular targets. Cell membrane permeability is one of the key properties of pharmacodynamically active MM drug compounds and so evaluating this property for the potential MMs is crucial. Computational prediction for cell membrane permeability of molecules is very challenging; however, recent advancement in the molecular dynamics simulations help to solve this issue partially. It is expected that MMs with high membrane permeability will enable drug discovery research to expand its borders towards intracellular targets. Further to understand the chemistry behind the permeability of MMs, it is necessary to investigate their conformational changes during the permeation through membrane and for that their interactions with the membrane field should be studied reliably because these interactions involve various non-bonding interactions such as hydrogen bonding, -stacking, charge-transfer, polarization dispersion, and non-classical weak hydrogen bonding. Therefore, parameters-based classical mechanics calculations are hardly sufficient to investigate these interactions rather, quantum mechanical (QM) calculations are essential. Fragment molecular orbital (FMO) method could be used for such purpose as it performs ab initio QM calculations by dividing the system into fragments. The present work is aimed to study the cell permeability of middle molecules using molecular dynamics simulations and FMO-QM calculations. For this purpose, a natural compound syringolin and its analogues were considered in this study. Molecular simulations were performed using NAMD and Gromacs programs with CHARMM force field. FMO calculations were performed using the PAICS program at the correlated Resolution-of-Identity second-order Moller Plesset (RI-MP2) level with the cc-pVDZ basis set. The simulations clearly show that while syringolin could not permeate the membrane, its selected analogues go through the medium in nano second scale. These correlates well with the existing experimental evidences that these syringolin analogues are membrane-permeable compounds. Further analyses indicate that intramolecular -stacking interactions in the syringolin analogues influenced their permeability positively. These intramolecular interactions reduce the polarity of these analogues so that they could permeate the lipophilic cell membrane. Conclusively, the cell membrane permeability of various middle molecules with potent bioactivities is efficiently studied using molecular dynamics simulations. Insight of this behavior is thoroughly investigated using FMO-QM calculations. Results obtained in the present study indicate that non-bonding intramolecular interactions such as hydrogen-bonding and -stacking along with the conformational flexibility of MMs are essential for amicable membrane permeation. These results are interesting and are nice example for this theoretical calculation approach that could be used to study the permeability of other middle molecules. This work was supported by Japan Agency for Medical Research and Development (AMED) under Grant Number 18ae0101047.

Keywords: fragment molecular orbital theory, membrane permeability, middle molecules, molecular dynamics simulation

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Authors: Amna J. Ghith, Khaled Abu Zid, Khairia Youssef, Nasser Saad

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Backgrounds: The multikinase and vascular endothelial growth factor (VEGF) receptor inhibitors interrupt the pathway by which angiogenesis becomes established and promulgated, resulting in the inadequate nourishment of metastatic disease. VEGFR-2 has been the principal target of anti-angiogenic therapies. We disclose the new thieno pyrimidines as inhibitors of VEGFR-2 designed by a molecular modeling approach with increased synergistic activity and decreased side effects. Purpose: 2-substituted thieno pyrimidines are designed and synthesized with anticipated anticancer activity based on its in silico molecular docking study that supports the initial pharmacophoric hypothesis with a same binding mode of interaction at the ATP-binding site of VEGFR-2 (PDB 2QU5) with high docking score. Methods: A series of compounds were designed using discovery studio 4.1/CDOCKER with a rational that mimic the pharmacophoric features present in the reported active compounds that targeted VEGFR-2. An in silico ADMET study was also performed to validate the bioavailability of the newly designed compounds. Results: The Compounds to be synthesized showed interaction energy comparable to or within the range of the benzimidazole inhibitor ligand when docked with VEGFR-2. ADMET study showed comparable results most of the compounds showed absorption within (95-99) zone varying according to different substitutions attached to thieno pyrimidine ring system. Conclusions: A series of 2-subsituted thienopyrimidines are to be synthesized with anticipated anticancer activity and according to docking study structure requirement for the design of VEGFR-2 inhibitors which can act as powerful anticancer agents.

Keywords: docking, discovery studio 4.1/CDOCKER, heterocycles based anticancer agents, 2-subsituted thienopyrimidines

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Authors: Sandrine Dourdain, Cesar Lopez, Tamir Sukhbaatar, Guilhem Arrachart, Stephane Pellet-Rostaing

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A promising challenge in solvent extraction is to replace the conventional organic solvents, with ionic liquids (IL). Depending on the extraction systems, these new solvents show better efficiency than the conventional ones. Although some assumptions based on ions exchanges have been proposed in the literature, these properties are not predictable because the involved mechanisms are still poorly understood. It is well established that the mechanisms underlying solvent extraction processes are based not only on the molecular chelation of the extractant molecules but also on their ability to form supra-molecular aggregates due to their amphiphilic nature. It is therefore essential to evaluate how IL affects the aggregation properties of the extractant molecules. Our aim is to evaluate the influence of IL structure and polarity on solvent extraction mechanisms, by looking at the aggregation of the extractant molecules in IL. We compare extractant systems that are well characterized in common solvents and show thanks to SAXS and SANS measurements, that in the absence of IL ion exchange mechanisms, extraction properties are related to aggregation.

Keywords: solvent extraction in Ionic liquid, aggregation, Ionic liquids structure, SAXS, SANS

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Authors: Ezgi Kaya, A. Dilek Maden

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A topological index is a number related to graph which is invariant under graph isomorphism. In theoretical chemistry, molecular structure descriptors (also called topological indices) are used for modeling physicochemical, pharmacologic, toxicologic, biological and other properties of chemical compounds. Let G be a graph with n vertices and m edges. For a given edge uv, the quantity nu(e) denotes the number of vertices closer to u than v, the quantity nv(e) is defined analogously. The vertex PI index defined as the sum of the nu(e) and nv(e). Here the sum is taken over all edges of G. The energy of a graph is defined as the sum of the eigenvalues of adjacency matrix of G and the Laplacian energy of a graph is defined as the sum of the absolute value of difference of laplacian eigenvalues and average degree of G. In theoretical chemistry, the π-electron energy of a conjugated carbon molecule, computed using the Hückel theory, coincides with the energy. Hence results on graph energy assume special significance. The Laplacian matrix of a graph G weighted by the vertex PI weighting is the Laplacian vertex PI matrix and the Laplacian vertex PI eigenvalues of a connected graph G are the eigenvalues of its Laplacian vertex PI matrix. In this study, Laplacian vertex PI energy of a graph is defined of G. We also give some bounds for the Laplacian vertex PI energy of graphs in terms of vertex PI index, the sum of the squares of entries in the Laplacian vertex PI matrix and the absolute value of the determinant of the Laplacian vertex PI matrix.

Keywords: energy, Laplacian energy, laplacian vertex PI eigenvalues, Laplacian vertex PI energy, vertex PI index

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Authors: Richard Molyneux, Christopher Parrott, Kirill Horoshenkov

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This paper aims to demonstrate how various algorithms can be implemented within swarms of autonomous robots to provide continuous inspection within underground pipeline networks. Current methods of fault detection within pipes are costly, time consuming and inefficient. As such, solutions tend toward a more reactive approach, repairing faults, as opposed to proactively seeking leaks and blockages. The paper presents an efficient inspection method, showing that autonomous swarm robotics is a viable way of monitoring underground infrastructure. Tailored adaptations of various Vehicle Routing Problems (VRP) and path-planning algorithms provide a customised inspection procedure for complicated networks of underground pipes. The performance of multiple algorithms is compared to determine their effectiveness and feasibility. Notable inspirations come from ant colonies and stigmergy, graph theory, the k-Chinese Postman Problem ( -CPP) and traffic theory. Unlike most swarm behaviours which rely on fast communication between agents, underground pipe networks are a highly challenging communication environment with extremely limited communication ranges. This is due to the extreme variability in the pipe conditions and relatively high attenuation of acoustic and radio waves with which robots would usually communicate. This paper illustrates how to optimise the inspection process and how to increase the frequency with which the robots pass each other, without compromising the routes they are able to take to cover the whole network.

Keywords: autonomous inspection, buried pipes, stigmergy, swarm intelligence, vehicle routing problem

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Authors: Neda Seyyedi, Reza Berangi

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Voice over IP (VOIP) network, also known as Internet telephony, is growing increasingly having occupied a large part of the communications market. With the growth of each technology, the related security issues become of particular importance. Taking advantage of this technology in different environments with numerous features put at our disposal, there arises an increasing need to address the security threats. Being IP-based and playing a signaling role in VOIP networks, Session Initiation Protocol (SIP) lets the invaders use weaknesses of the protocol to disable VOIP service. One of the most important threats is denial of service attack, a branch of which in this article we have discussed as flooding attacks. These attacks make server resources wasted and deprive it from delivering service to authorized users. Distributed denial of service attacks and attacks with a low rate can mislead many attack detection mechanisms. In this paper, we introduce a mechanism which not only detects distributed denial of service attacks and low rate attacks, but can also identify the attackers accurately. We detect and prevent flooding attacks in SIP protocol using Shannon (FDP-S), Renyi (FDP-R) and Tsallis (FDP-T) entropy. We conducted an experiment to compare the percentage of detection and rate of false alarm messages using any of the Shannon, Renyi and Tsallis entropy as a measure of disorder. Implementation results show that, according to the parametric nature of the Renyi and Tsallis entropy, by changing the parameters, different detection percentages and false alarm rates will be gained with the possibility to adjust the sensitivity of the detection mechanism.

Keywords: VOIP networks, flooding attacks, entropy, computer networks

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Authors: Juan Antonio Mondragon Sanchez, Ruben Santamaria

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The DNA G-quadruplex is a four-stranded DNA structure formed by stacked planes of four base paired guanines (G-quartet). Guanine rich DNA sequences appear in many sites of genomic DNA and can potential form G-quadruplexes, such as those occurring at 3'-terminus of the human telomeric DNA. The formation and stabilization of a G-quadruplex by small ligands at the telomeric region can inhibit the telomerase activity. In turn, the ligands can be used to down regulate oncogene expression making G-quadruplex an attractive target for anticancer therapy. Many G-quadruplex ligands have been proposed with a planar core to facilitate the pi–pi stacking and electrostatic interactions with the G-quartets. However, many drug candidates are impossibilitated to discriminate a G-quadruplex from a double helix DNA structure. In this context, it is important to investigate the site topology for the interaction of a G-quadruplex with a ligand. In this work, we determine the free energy surface of a G-quadruplex-ligand to study the binding modes of the G-quadruplex (TG4T) with the daunomycin (DM) drug. The complex TG4T-DM is studied using classical molecular dynamics in combination with metadynamics simulations. The metadynamics simulations permit an enhanced sampling of the conformational space with a modest computational cost and obtain free energy surfaces in terms of the collective variables (CV). The free energy surfaces of TG4T-DM exhibit other local minima, indicating the presence of additional binding modes of daunomycin that are not observed in short MD simulations without the metadynamics approach. The results are compared with similar calculations on a different structure (the mutated mu-G4T-DM where the 5' thymines on TG4T-DM have been deleted). The results should be of help to design new G-quadruplex drugs, and understand the differences in the recognition topology sites of the duplex and quadruplex DNA structures in their interaction with ligands.

Keywords: g-quadruplex, cancer, molecular dynamics, metadynamics

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Authors: Guenther Schuh, Sebastian Woelk

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Companies face increasing challenges in research due to higher costs and risks. The intensifying technology complexity and interdisciplinarity require unique know-how. Therefore, companies need to decide whether research shall be conducted internally or externally with partners. On the other hand, research institutes meet increasing efforts to achieve good financing and to maintain high research reputation. Therefore, relevant research topics need to be identified and specialization of competency is necessary. However, additional competences for solving interdisciplinary research projects are also often required. Secured financing can be achieved by bonding industry partners as well as public fundings. The realization of faster and better research drives companies and research institutes to cooperate in organized research networks, which are managed by an administrative organization. For an effective and efficient cooperation, necessary processes, roles, tools and a set of rules need to be determined. The goal of this paper is to show the state-of-art research and to propose a governance framework for organized research networks.

Keywords: interorganizational cooperation, design of network governance, research network

Procedia PDF Downloads 353