Search results for: molecular logic gates

Authors: S. Valarmathi, P. B. Harathi, R. Sridhar, S. Balasubramanian

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Machine learning tools in medical diagnosis is increasing due to the improved effectiveness of classification and recognition systems to help medical experts in diagnosing breast cancer. In this study, ID3 chooses the splitting attribute with the highest gain in information, where gain is defined as the difference between before the split versus after the split. It is applied for age, location, taluk, stage, year, period, martial status, treatment, heredity, sex, and habitat against Very Serious (VS), Very Serious Moderate (VSM), Serious (S) and Not Serious (NS) to calculate the gain of information. The ranked histogram gives the gain of each field for the breast cancer data. The doctors use TNM staging which will decide the risk level of the breast cancer and play an important decision making field in fuzzy logic for perception based measurement. Spatial risk area (taluk) of the breast cancer is calculated. Result clearly states that Coimbatore (North and South) was found to be risk region to the breast cancer than other areas at 20% criteria. Weighted value of taluk was compared with criterion value and integrated with Map Object to visualize the results. ID3 algorithm shows the high breast cancer risk regions in the study area. The study has outlined, discussed and resolved the algorithms, techniques / methods adopted through soft computing methodology like ID3 algorithm for prognostic decision making in the seriousness of the breast cancer.

Keywords: ID3 algorithm, breast cancer, fuzzy logic, MATLAB

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Authors: S. Padmapriya, V. Lakshmi Prabha

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In this paper, an efficient reconfigurable fixed-point Least Mean Square Adaptive FIR filter is proposed. The proposed architecture has two methods of operation: one is area efficient design and the other is optimized power. Pipelining of the adder blocks and partial product generator are used to achieve low area and reversible logic is used to obtain low power design. Depending upon the input samples and filter coefficients, one of the techniques is chosen. Least-Mean-Square adaptation is performed to update the weights. The architecture is coded using Verilog and synthesized in cadence encounter 0.18μm technology. The synthesized results show that the area reduction ratio of the proposed when compared with conventional technique is about 1.2%.

Keywords: adaptive filter, carry select adder, least mean square algorithm, reversible logic

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Authors: T. Rajamäki

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In clean room environment molecular contamination in very small concentrations can cause significant harm for the components and processes. This is commonly referred as airborne molecular contamination (AMC). There is a shortage of high sensitivity continuous measurement data for existence and behavior of several of these contaminants. Accordingly, in most cases correlation between concentration of harmful molecules and their effect on processes is not known. In addition, the formation and distribution of contaminating molecules are unclear. In this work sensitive optical techniques are applied in clean room facilities for investigation of concentrations, forming mechanisms and effects of contaminating molecules. Special emphasis is on reactive acid and base gases ammonia (NH3) and hydrogen fluoride (HF). They are the key chemicals in several operations taking place in clean room processes.

Keywords: AMC, clean room, concentration, reactive gas

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Authors: Mosaab A. Omara, Layla O. Elmajdoubb, Mohammad Saleh Al-Aboodyc, Ahmed ElSifyd, Ahmed O. Elkhtamd

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The aim of this study is to present the molecular characterization of cysticercus tenuicolis of Taenia hydatigena from livestock isolates in Egypt, using the amplification of sequencing of the mt-CO1 gene. We introduce a detailed image of the Cysticercus tenuicolis infection in ruminant animals in Upper Egypt. Cysticercus tenuicolis inhabits such organs in ruminants as the omentum, viscera, and liver. In the present study, the infection rate of Cysticercus tenuicolis was found to be 16% and 19% in sheep and goat sample respectively. Firstly we report one larval stage of Taenia hydatigena detected in the camel liver in Egypt. Cysticercus tenuicolis infection manifested a higher prevalence in females than in males. Those above 2 years of age manifested a higher infection rate than younger animals. The preferred site for the infection was the omentum: a 70% preference in sheep and a 68% preference in goat samples. The molecular characterization using the mitochondrial cytochrome c oxidase subunit 1 (CO1) gene of isolates from sheep, goats and camels corresponded to T. hydatigena. For this study, molecular characterizations of T. hydatigena were done for the first time in Egypt. Molecular tools are of great assistance in characterizing the Cysticercus tenuicolis parasite especially when the morphological character cannot be detected because the metacestodes are frequently confused with infection by the Hydatid cyst, especially when these occur in the visceral organs. In the present study, Cysticercus tenuicolis manifested high identity in the goat and sheep samples, while differences were found more frequently in the camel samples (10 pairbase). Clearly molecular diagnosis for Cysticercus tenuicolis infection significantly helps to differentiate it from such other metacestodes.

Keywords: cysticercus tenuicolis, its2, genetic, qena, molecular and taenia hydatigena

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Authors: Somayeh Akrami, Vali-Allah Mozaffarian, Habib Onsori

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The studied region in this research, watershed Kuhkamar river, is about 112.66 square kilometers, it is located between 45º 48' 9" to 45º 2' 20" N and 38º 34' 15" to 38º 40' 28" E. The gained results of the studies on flora combinations, proved 287 plant species in 190 genera and 51 families. Asteracea with 49 and Lamiaceae with 27 plant species are the major plant families. Among collected species one interesting plant was found and determined as a new record Anemone narcissiflora L. for flora of Iran. This plant is known as a complex species that shows intraspecific speciation and is classified into about 12 subspecies and 10 varieties in world. To identify the infraspecies taxons of this species, in addition to morphological characteristics, the use of appropriate molecular markers for the better isolation of the individuals were needed.

Keywords: Anemone narcissiflora, floristic Study, kuhkamar, molecular marker

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Authors: Son Nguyen, Thanh Van, Ly Le

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Ca2+ - dependent calmodulin kinase IIa (CaMKIIa) has recently been found to associate with protein tau missorting and polymerization in Alzheimer’s Disease (AD). However, there has yet inhibitors targeting CaMKIIa to investigate the correlation between CaMKIIa activity and protein tau polymer formation. Combining virtual screening and our statistics in binding contribution scoring function (BCSF), we rationally identified potential compounds that bind to specific CaMKIIa active site and specificity-affinity distribution of the ligand within the active site. Using molecular dynamics simulation, we identified structural stability of CaMKIIa and potent inhibitors, and site-directed bonding, separating non-specific and specific molecular interaction features. Despite of variation in confirmation of simulation time, interactions of the potent inhibitors were found to be strongly associated with the unique chemical features extracted from molecular binding poses. In addition, competitive inhibitors within CaMKIIa showed an important molecular recognition pattern toward specific ligand features. Our approach combining virtual screening with BCSF may provide an universally applicable method for precise identification in the discovery of compounds.

Keywords: Alzheimer’s disease, Ca 2+ -dependent calmodulin kinase IIa, protein tau, molecular docking

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Authors: Vahid Asadzadeh, Amin Ataee

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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

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Authors: Fathi Soliman

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With the ultimate goal of developing the separation of n-paraffin as phase change material (PCM) by means of molecular dynamic simulations, we attempt to predict the solubility of aromatic n-paraffin in two organic solvents: Butyl Acetate (BA) and Methyl Iso Butyl Ketone (MIBK). A simple model of aromatic paraffin: 2-hexadecylantharacene with amorphous molecular structure and periodic boundary conditions was constructed. The results showed that MIBK is the best solvent to separate ultra-pure phase change materials and this data was compatible with experimental data done to separate ultra-pure n-paraffin from waste petroleum aromatic paraffin wax, the separated n-paraffin was characterized by XRD, TGA, GC and DSC, moreover; data revealed that the n-paraffin separated by using MIBK is better as PCM than that separated using BA.

Keywords: molecular dynamics simulation, n-paraffin, organic solvents, phase change materials, solvent extraction

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Authors: Muchun Yu, Xue Gao, Qian Chen

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As a novel passive vibration isolation technology, molecular spring isolator (MSI) is investigated in this paper. An MSI consists of water and hydrophobic zeolites as working medium. Under periodic excitation, water molecules intrude into hydrophobic pores of zeolites when the pressure rises and water molecules extrude from hydrophobic pores when pressure drops. At the same time, energy is stored, released and dissipated. An MSI of piston-cylinder structure was designed in this work. Experiments were conducted to investigate the stiffness properties of MSI. The results show that MSI exhibits high-static-low dynamic (HSLD) stiffness. Furthermore, factors such as the quantity of zeolites, temperature, and ions in water are proved to have an influence on the stiffness properties of MSI.

Keywords: hydrophobic zeolites, molecular spring, stiffness, vibration isolation

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Authors: Samuel O. Alamu, Seong W. Lee, Blaise Kalmia, Marc J. Louise Caballes, Xuejun Qian

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The application of combustion technologies for thermal conversion of biomass and solid wastes to energy has been a major solution to the effective handling of wastes over a long period of time. Lab-scale biomass combustion systems have been observed to be economically viable and socially acceptable, but major concerns are the environmental impacts of the process and deviation of temperature distribution within the combustion chamber. Both high and low combustion chamber temperature may affect the overall combustion efficiency and gaseous emissions. Therefore, there is an urgent need to develop a control system which measures the deviations of chamber temperature from set target values, sends these deviations (which generates disturbances in the system) in the form of feedback signal (as input), and control operating conditions for correcting the errors. In this research study, major components of the feedback control system were determined, assembled, and tested. In addition, control algorithms were developed to actuate operating conditions (e.g., air velocity, fuel feeding rate) using ladder logic functions embedded in the Programmable Logic Controller (PLC). The developed control algorithm having chamber temperature as a feedback signal is integrated into the lab-scale swirling fluidized bed combustor (SFBC) to investigate the temperature distribution at different heights of the combustion chamber based on various operating conditions. The air blower rates and the fuel feeding rates obtained from automatic control operations were correlated with manual inputs. There was no observable difference in the correlated results, thus indicating that the written PLC program functions were adequate in designing the experimental study of the lab-scale SFBC. The experimental results were analyzed to study the effect of air velocity operating at 222-273 ft/min and fuel feeding rate of 60-90 rpm on the chamber temperature. The developed temperature-based feedback control system was shown to be adequate in controlling the airflow and the fuel feeding rate for the overall biomass combustion process as it helps to minimize the steady-state error.

Keywords: air flow, biomass combustion, feedback control signal, fuel feeding, ladder logic, programmable logic controller, temperature

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Authors: Farahnaz Karami

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Routing is an important, challenging task in mobile ad hoc networks due to node mobility, lack of central control, unstable links, and limited resources. An ant colony has been found to be an attractive technique for routing in Mobile Ad Hoc Networks (MANETs). However, existing swarm intelligence based routing protocols find an optimal path by considering only one or two route selection metrics without considering correlations among such parameters making them unsuitable lonely for routing real time applications. Fuzzy logic combines multiple route selection parameters containing uncertain information or imprecise data in nature, but does not have multipath routing property naturally in order to provide load balancing. The objective of this paper is to design a routing algorithm using fuzzy logic and ant colony that can solve some of routing problems in mobile ad hoc networks, such as nodes energy consumption optimization to increase network lifetime, link failures rate reduction to increase packet delivery reliability and providing load balancing to optimize available bandwidth. In proposed algorithm, the path information will be given to fuzzy inference system by ants. Based on the available path information and considering the parameters required for quality of service (QoS), the fuzzy cost of each path is calculated and the optimal paths will be selected. NS2.35 simulation tools are used for simulation and the results are compared and evaluated with the newest QoS based algorithms in MANETs according to packet delivery ratio, end-to-end delay and routing overhead ratio criterions. The simulation results show significant improvement in the performance of these networks in terms of decreasing end-to-end delay, and routing overhead ratio, and also increasing packet delivery ratio.

Keywords: mobile ad hoc networks, routing, quality of service, ant colony, fuzzy logic

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Authors: Shahabeddin Sotudian, M. H. Fazel Zarandi, I. B. Turksen

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Hepatitis is one of the most common and dangerous diseases that affects humankind, and exposes millions of people to serious health risks every year. Diagnosis of Hepatitis has always been a challenge for physicians. This paper presents an effective method for diagnosis of hepatitis based on interval Type-II fuzzy. This proposed system includes three steps: pre-processing (feature selection), Type-I and Type-II fuzzy classification, and system evaluation. KNN-FD feature selection is used as the preprocessing step in order to exclude irrelevant features and to improve classification performance and efficiency in generating the classification model. In the fuzzy classification step, an “indirect approach” is used for fuzzy system modeling by implementing the exponential compactness and separation index for determining the number of rules in the fuzzy clustering approach. Therefore, we first proposed a Type-I fuzzy system that had an accuracy of approximately 90.9%. In the proposed system, the process of diagnosis faces vagueness and uncertainty in the final decision. Thus, the imprecise knowledge was managed by using interval Type-II fuzzy logic. The results that were obtained show that interval Type-II fuzzy has the ability to diagnose hepatitis with an average accuracy of 93.94%. The classification accuracy obtained is the highest one reached thus far. The aforementioned rate of accuracy demonstrates that the Type-II fuzzy system has a better performance in comparison to Type-I and indicates a higher capability of Type-II fuzzy system for modeling uncertainty.

Keywords: hepatitis disease, medical diagnosis, type-I fuzzy logic, type-II fuzzy logic, feature selection

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

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

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

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Authors: Karitikeya Sonker

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Religion as a discrete system through its lawful internal working produces an output in the form of realised spatial order with its social logic and a social order with its spatial logic. Thus, it appears to exhibit its duality of spatial and trans-spatial. The components of this system share a relevance forming a collective. This shared relevance creates meaning forming a group where all collectives share one identity. This group with its new social order and its spatial logic revive the already existing spatial order. These religious groups do so having a tendency to expand resulting in the production of space in a situation of encounter where they have found relevance. But an encounter without a lawful internal working of a discrete system results in anomaly because groups do not find relevance due to the absence of collective identity. Events happen all around. One of the main reasons we could say that something became an event is because of conflict. Conflict not in its definitive sense but any occurrence that happens because of an intervention that creates an event worth remembering. The unfolding of such events creates Cities and Urban spaces which exhibit their duality of spatial and trans-spatial by behaving as a discrete system. This system through its lawful internal working produces an output in the form of realized spatial order with its social logic and a social order with spatial logic. The components of this system form a collective through a shared a relevance. This shared relevance creates meaning forming a group where all collectives share one identity. This group with its new social order and its spatial logic revives the already existing spatial order. These groups do so having a tendency to expand resulting in the production of space in a situation of encounter where they have found relevance. But an encounter without a lawful internal working of the discrete system results in anomaly because groups do not find relevance due to the absence of collective identity. This paper makes an effort to explore one such even in the case of Babri Mosque and Ramjanmabhumi, Ayodhya to explain the anomaly as transposition of social and spatial. The paper through the case studies makes an attempt to generate an equation explaining the two different situations of religious encounters, former reviving the social and spatial order and the other resulting in anomaly. Through the case study, it makes an attempt to generate an equation explaining the two different situations of religious encounters, former reviving the social and spatial order and the other resulting in anomaly.

Keywords: Babri Masjid, Ayodhya, conflict, religion

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Authors: Roberto Rosenhaim, Marcos Antonio Crus Moreira, Robson da Cunha, Gerson Gomes Cunha

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This work provides details on the wind speed behavior within cities of Arraial do Cabo and São Pedro da Aldeia located in the Lakes Region of the State of Rio de Janeiro, Brazil. This region has one of the best potentials for wind power generation. In interurban layer, wind conditions are very complex and depend on physical geography, size and orientation of buildings and constructions around, population density, and land use. In the same context, the fundamental surface parameter that governs the production of flow turbulence in urban canyons is the surface roughness. Such factors can influence the potential for power generation from the wind within the cities. Moreover, the use of wind on a small scale is not fully utilized due to complexity of wind flow measurement inside the cities. It is difficult to accurately predict this type of resource. This study demonstrates how fuzzy logic can facilitate the assessment of the complexity of the wind potential inside the cities. It presents a decision support tool and its ability to deal with inaccurate information using linguistic variables created by the heuristic method. It relies on the already published studies about the variables that influence the wind speed in the urban environment. These variables were turned into the verbal expressions that are used in computer system, which facilitated the establishment of rules for fuzzy inference and integration with an application for smartphones used in the research. In the first part of the study, challenges of the sustainable development which are described are followed by incentive policies to the use of renewable energy in Brazil. The next chapter follows the study area characteristics and the concepts of fuzzy logic. Data were collected in field experiment by using qualitative and quantitative methods for assessment. As a result, a map of the various points is presented within the cities studied with its wind viability evaluated by a system of decision support using the method multivariate classification based on fuzzy logic.

Keywords: behavior of winds, wind power, fuzzy logic, sustainable development

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Authors: Lola Rosalia Saavedra Guzman, Plamen Neytchev Netchev

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In general, agnosticism is perceived as an uncertainty between a well-structured (religious) belief (in some Christian or pagan deity) and its absolute and total absence, often causing the suspicion that an agnostic is an atheist, which is "reinsured" in case if their personal belief is wrong. All of this, along with the prevailing view among the naturalists that science has already demonstrated the inexistence of God, has compelled us to seek the foundation of agnosticism and faith in the contemporary formal human logic, advanced mathematics, and the natural sciences. Along the way, we will find that no natural science can demonstrate the existence of God, nor could it discard it for rational considerations, which show that there is something beyond. After all, it seems that the human intellect is insufficient to respond surely with yes or no to the existence of higher intelligences leaving unconditional faith as the only path to God for Christians and transcendent techniques, for pagan religious beliefs.

Keywords: agnosticism, formal logic, axioms and postulates, Gödel theorems, and logical faults

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Authors: Mahmoud A. Abdulhamid

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Poly(ether-ether-ketone) (PEEK) has received increased attention due to its outstanding performance in different membrane applications including gas and liquid separation. However, it suffers from a semi-crystalline morphology, bad solubility and low porosity. To fabricate membranes from PEEK, the usage of harsh acid such as sulfuric acid is essential, regardless its hazardous properties. In this work, we report the molecular design of poly(ether-ether-ketones) (iPEEKs) with intrinsic porosity character, by incorporating kinked units into PEEK backbone such as spirobisindane, Tröger's base, and triptycene. The porous polymers were used to fabricate stable membranes for organic solvent nanofiltration application. To better understand the mechanism, we conducted molecular dynamics simulations to evaluate the possible interactions between the polymers and the solvents. Notable enhancement in separation performance was observed confirming the importance of molecular engineering of high-performance polymers. The iPEEKs demonstrated good solubility in polar aprotic solvents, a high surface area of 205–250 m² g⁻¹, and excellent thermal stability. Mechanically flexible nanofiltration membranes were prepared from N-methyl-2-pyrrolidone dope solution at iPEEK concentrations of 19–35 wt%. The molecular weight cutoff of the membranes was fine-tuned in the range of 450–845 g mol⁻¹ displaying 2–6 fold higher permeance (3.57–11.09 L m⁻² h⁻¹ bar⁻¹) than previous reports. The long-term stabilities were demonstrated by a 7 day continuous cross-flow filtration.

Keywords: molecular engineering, polymer synthesis, membrane fabrication, liquid separation

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Authors: Mehdi Ameur, Ahmed Essadki, Tamou Nasser

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The purpose of this paper is the evaluation of photovoltaic system with MPPT techniques. This system is developed by combining the models of established solar module and DC-DC converter with the algorithms of perturbing and observing (P&O), incremental conductance (INC) and fuzzy logic controller (FLC). The system is simulated under different climate conditions and MPPT algorithms to determine the influence of these conditions on characteristic power-voltage of PV system. According to the comparisons of the simulation results, the photovoltaic system can extract the maximum power with precision and rapidity using the MPPT algorithms discussed in this paper.

Keywords: fuzzy logic controller, FLC, hill climbing, HC, incremental conductance (INC), perturb and observe (P&O), maximum power point, MPP, maximum power point tracking, MPPT

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Authors: M. R. Ghasemi, R. Ghiasi, H. Varaee

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Model updating method has received increasing attention in damage detection structures based on measured modal parameters. Therefore, a probability-based damage detection (PBDD) procedure based on a model updating procedure is presented in this paper, in which a one-stage model-based damage identification technique based on the dynamic features of a structure is investigated. The presented framework uses a finite element updating method with a Monte Carlo simulation that considers the uncertainty caused by measurement noise. Enhanced ideal gas molecular movement (EIGMM) is used as the main algorithm for model updating. Ideal gas molecular movement (IGMM) is a multiagent algorithm based on the ideal gas molecular movement. Ideal gas molecules disperse rapidly in different directions and cover all the space inside. This is embedded in the high speed of molecules, collisions between them and with the surrounding barriers. In IGMM algorithm to accomplish the optimal solutions, the initial population of gas molecules is randomly generated and the governing equations related to the velocity of gas molecules and collisions between those are utilized. In this paper, an enhanced version of IGMM, which removes unchanged variables after specified iterations, is developed. The proposed method is implemented on two numerical examples in the field of structural damage detection. The results show that the proposed method can perform well and competitive in PBDD of structures.

Keywords: enhanced ideal gas molecular movement (EIGMM), ideal gas molecular movement (IGMM), model updating method, probability-based damage detection (PBDD), uncertainty quantification

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Authors: Christy Rosaline, Rathankar Roa, Waheeta Hopper

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Persistence of tuberculosis, emergence of multidrug-resistance and extensively drug-resistant forms of the disease, has increased the interest in developing new antitubercular drugs. Developing inhibitors for 3-deoxy-D-arabino-heptulosonate 7-phosphate synthase from Mycobacterium tuberculosis (MtbDAH7Ps), an enzyme involved in shikimate pathway, gives a selective target for antitubercular agents. MtbDAH7Ps was screened against ZINC database, and shortlisted compounds were subjected to induce fit docking. Prime/Molecular Mechanics Generalized Born Surface Area calculation was used to validate the binding energy of ligand-protein complex. Molecular Dynamics analysis for of the lead compounds–MtbDAH7Ps complexes showed that the backbone of MtbDAH7Ps in their complexes were stable. These results suggest that the shortlisted lead compounds ZINC04097114, ZINC15163225, ZINC16857013, ZINC06275603, and ZINC05331260 could be developed into novel drug leads to inhibit DAH7Ps in Mycobacterium tuberculosis.

Keywords: MtbDAH7Ps, Mycobacterium tuberculosis, HTVS, molecular dynamics

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Authors: Nikhil Agrawal, Adam A. Skelton

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Alzheimer’s disease (AD) is one of the most common forms of dementia, which is caused by misfolding and aggregation of amyloid beta (Aβ) peptides into amyloid-β fibrils (Aβ fibrils). To disrupt the remodeling of Aβ fibrils, a number of candidate molecules have been proposed. To study the molecular mechanisms of Aβ fibrils remodeling we performed a series of all-atom molecular dynamics simulations, a total time of 3µs, in explicit solvent. Several previously undiscovered candidate molecule-Aβ fibrils binding modes are unraveled; one of which shows the direct conformational change of the Aβ fibril by understanding the physicochemical factors responsible for binding and subsequent remodeling of Aβ fibrils by the candidate molecule, open avenues into structure-based drug design for AD can be opened.

Keywords: alzheimer’s disease, amyloid, MD simulations, misfolded protein

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Authors: Micheale Yifter Weldemichael

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Sesame (Sesamum indicum L.) is among the most important oilseed crops for its high edible oil quality and quantity. Sesame is grown for food, medicinal, pharmaceutical, and industrial uses. Sesame is also cultivated as a main cash crop in Asia and Africa by smallholder farmers. Despite the global exponential increase in sesame cultivation area, its production and productivity remain low, mainly due to biotic and abiotic constraints. Notwithstanding the efforts to solve these problems, a low level of genetic variation and inadequate genomic resources hinder the progress of sesame improvement. The objective of this paper is, therefore, to review recent advances in the area of molecular breeding and transformation to overcome major production constraints and could result in enhanced and sustained sesame production. This paper reviews various researches conducted to date on molecular breeding and genetic transformation in sesame focusing on molecular markers used in assessing the available online database resources, genes responsible for key agronomic traits as well as transgenic technology and genome editing. The review concentrates on quantitative and semi-quantitative studies on molecular breeding for key agronomic traits such as improvement of yield components, oil and oil-related traits, disease and insect/pest resistance, and drought, waterlogging and salt tolerance, as well as sesame genetic transformation and genome editing techniques. Pitfalls and limitations of existing studies and methodologies used so far are identified and some priorities for future research directions in sesame genetic improvement are identified in this review.

Keywords: abiotic stress, biotic stress, improvement, molecular breeding, oil, sesame, shattering

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Authors: Zaky Musyarof, Dwi Yono Sutarto, Dwima Rindy Atika, R. B. Fajriya Hakim

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Each country should be responsible for the safety of people, especially responsible for the safety of people living in disaster-prone areas. One of those services is provides evacuation route for them. But all this time, the selection of evacuation route is seem doesn’t well organized, it could be seen that when a disaster happen, there will be many accumulation of people on the steps of evacuation route. That condition is dangerous to people because hampers evacuation process. By some methods in Statistical analysis, author tries to give a suggestion how to prepare evacuation route which is organized and based on people habit. Those methods are association rules, sequential pattern mining, hierarchical cluster analysis and fuzzy logic.

Keywords: association rules, sequential pattern mining, cluster analysis, fuzzy logic, evacuation route

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Authors: Milica Ž. Karadžić, Lidija R. Jevrić, Sanja Podunavac-Kuzmanović, Strahinja Z. Kovačević, Anamarija I. Mandić, Katarina Penov-Gaši, Andrea R. Nikolić, Aleksandar M. Oklješa

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This study considered selection of the in silico molecular descriptors and the models for newly synthesized steroid derivatives description and their characterization using chemometric techniques. Multiple linear regression (MLR) models were established and gave the best molecular descriptors for quantitative structure-retention relationship (QSRR) modeling of the retention of the investigated molecules. MLR models were without multicollinearity among the selected molecular descriptors according to the variance inflation factor (VIF) values. Used molecular descriptors were ranked using generalized pair correlation method (GPCM). In this method, the significant difference between independent variables can be noticed regardless almost equal correlation between dependent variable. Generated MLR models were statistically and cross-validated and the best models were kept. Models were ranked using sum of ranking differences (SRD) method. According to this method, the most consistent QSRR model can be found and similarity or dissimilarity between the models could be noticed. In this study, SRD was performed using average values of experimentally observed data as a golden standard. Chemometric analysis was conducted in order to characterize newly synthesized steroid derivatives for further investigation regarding their potential biological activity and further synthesis. This article is based upon work from COST Action (CM1105), supported by COST (European Cooperation in Science and Technology).

Keywords: generalized pair correlation method, molecular descriptors, regression analysis, steroids, sum of ranking differences

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Authors: Halimi Mohamed Taher, Kordoghli Bassem, Ben Hassen Mohamed, Sakli Faouzi

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Textile industry has been an important part of many developing countries economies such as Tunisia. This industry is confronted with a challenging and increasing competitive environment. Good quality management in production process is the key factor for retaining existence especially in raw material exploitation. The present work aims to develop an intelligent system for fabric inspection. In the first step, we have studied the method used for fabric control which takes into account the default length and localization in woven. In the second step, we have used a method based on the fuzzy logic to minimize the Demerit point indicator with appropriate total rollers length, so that the quality problem becomes multi-objective. In order to optimize the total fabric quality, we have applied the genetic algorithm (GA).

Keywords: fabric control, Fuzzy logic, genetic algorithm, quality management

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Authors: Trishen Naidoo, Anthony Walker, Shaniel Davrajh, Glen Bright

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An investigation into on-line inspection was performed where research is focused on the use of varied inspection (as opposed to 100% inspection) for mass customization (MC). Manufacturers need new methods for quality control in mass customization, and these methods need to address some of the old problems such as over-inspection and bottlenecking. Due to the risks of varied inspection, many manufacturers do not implement it and rather opt for sampling methods. However, there are many advantages of varied inspection and can have applications in mass customization. A control system incorporating fuzzy logic (FL) control is used to perform the variations in inspection usage in a simulated environment. The proposed system can have a key impact in appraisal costs reduction and possibly work-in-process reduction in high variety environments.

Keywords: appraisal costs, fuzzy logic, quality control, work-in-process

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Authors: Rishabh Srivastav, Divyam Sharma

Abstract:

We propose an algorithm to cluster categorical data named as ‘Genetic algorithm initialized rough set based fuzzy K-Modes for categorical data’. We propose an amalgamation of the simple K-modes algorithm, the Rough and Fuzzy set based K-modes and the Genetic Algorithm to form a new algorithm,which we hypothesise, will provide better Centroid Model clustering results, than existing standard algorithms. In the proposed algorithm, the initialization and updation of modes is done by the use of genetic algorithms while the membership values are calculated using the rough set and fuzzy logic.

Keywords: categorical data, fuzzy logic, genetic algorithm, K modes clustering, rough sets

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Authors: Jung-Min Yang

Abstract:

Corrective control enables us to change the stable state behavior of an asynchronous sequential machine without modifying inner logic of the machine. This paper addresses corrective control for asynchronous machines with switching capability. The considered asynchronous machine consists of a set of different submachines and switches to each machine according to a constant switching sequence. The control goal is to design a corrective controller such that the closed-loop system can match the behavior of a reference model. The reachability of the switched asynchronous machine is described by a logic calculation of the reachability of submachines. The design procedure of the proposed corrective controller is outlined, and the applicability of the proposed scheme is validated in an example.

Keywords: switched asynchronous sequential machines, corrective control, state feedback, switching sequences

Procedia PDF Downloads 453

Authors: Salah Belaidi

Abstract:

We have carried out extensive and in-depth research to search for bioactive compounds based on Algerian plants. A selection of 50 ligands from Algerian medicinal plants. Several compounds used in herbal medicine have been drawn using Marvin Sketch software. We determined the three-dimensional structures of the ligands with the MMFF94 force field in order to prepare these ligands for molecular docking. The 3D protein structure of the SARS-CoV-2 main protease was taken from the Protein Data Bank. We used AutoDockVina software to apply molecular docking. The hydrogen atoms were added during the molecular docking process, and all the twist bonds of the ligands were added using the (ligand) module in the AutoDock software. The COVID-19 main protease (Mpro) is a key enzyme that plays a vital role in viral transcription and mediating replication, so it is a very attractive drug target for SARS-CoV-2. In this work, an evaluation was carried out on the biologically active compounds present in these selected medicinal plants as effective inhibitors of the protease enzyme of COVID-19, with an in-depth computational calculation of the molecular docking using the Autodock Vina software. The top 7 ligands: Phloroglucinol, Afzelin, Myricetin-3-O- rutinosidTricin 7-neohesperidoside, Silybin, Silychristinthat and Kaempferol are selected among the 50 molecules studied which are Algerian medicinal plants, whose selection is based on the best binding energy which is relatively low compared to the reference molecule with binding affinities of -9.3, -9.3, -9, -8.9, -8 .5, 8.3 and -8.3 kcal mol-1 respectively. Then, we analyzed the ADME properties of the best7 ligands using the web server SwissADME. Two ligands (Silybin, Silychristin) were found to be potential candidates for the discovery and design of novel drug inhibitors of the protease enzyme of SARS-CoV-2. The stability of the two ligands in complexing with the Mpro protease was validated by molecular dynamics simulation; they revealed a stable trajectory in both techniques, RMSD and RMSF, by showing molecular properties with coherent interactions in molecular dynamics simulations. Finally, we conclude that the Silybin ligand forms a more stable complex with the Mpro protease compared to the Silychristin ligand.

Keywords: COVID-19, medicinal plants, molecular docking, ADME properties, molecular dynamics

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Authors: Ambrish Singh

Abstract:

The corrosion inhibition performance of pyran derivatives (AP) on mild steel in 15% HCl was investigated by electrochemical impedance spectroscopy (EIS), potentiodynamic polarization, weight loss, contact angle, and scanning electron microscopy (SEM) measurements, DFT and molecular dynamic simulation. The adsorption of APs on the surface of mild steel obeyed Langmuir isotherm. The potentiodynamic polarization study confirmed that inhibitors are mixed type with cathodic predominance. Molecular dynamic simulation was applied to search for the most stable configuration and adsorption energies for the interaction of the inhibitors with Fe (110) surface. The theoretical data obtained are, in most cases, in agreement with experimental results.

Keywords: acidizing inhibitor, pyran derivatives, DFT, molecular simulation, mild steel, EIS

Procedia PDF Downloads 191