Search results for: molecular data

Authors: Chaimaa Messaoudi, Rachida Fissoune, Hassan Badir

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Technological advances of computer science and data analysis are helping to provide continuously huge volumes of biological data, which are available on the web. Such advances involve and require powerful techniques for data integration to extract pertinent knowledge and information for a specific question. Biomedical exploration of these big data often requires the use of complex queries across multiple autonomous, heterogeneous and distributed data sources. Semantic integration is an active area of research in several disciplines, such as databases, information-integration, and ontology. We provide a survey of some approaches and techniques for integrating biological data, we focus on those developed in the ontology community.

Keywords: biological ontology, linked data, semantic data integration, semantic web

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Authors: Amanda C. Evans

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Enabling technologies such as continuous processing (CP) approaches can provide the tools needed to control and manipulate reactivities and transform chemical reactions into micro-controlled in-flow processes. Traditional synthetic approaches can be radically transformed by the application of CP, facilitating the pairing of chemical methodologies with technologies from other disciplines. CP supports sustainable processes that controllably generate reaction specificity utilizing supramolecular interactions. Continuous photochemical processing is an emerging field of investigation. The use of light to drive chemical reactivity is not novel, but the controlled use of specific and tunable wavelengths of light to selectively generate molecular structure under continuous processing conditions is an innovative approach towards chemical synthesis. This investigation focuses on the use of circularly polarized (cp) light as a sustainable catalyst for the CP generation of asymmetric molecules. Chiral photolysis has already been achieved under batch, solid-phase conditions: using synchrotron-sourced cp light, asymmetric photolytic selectivities of up to 4.2% enantiomeric excess (e.e.) have been reported. In order to determine the optimal wavelengths to use for irradiation with cp light for any given molecular building block, CD and anisotropy spectra for each building block of interest have been generated in two different solvents (water, hexafluoroisopropanol) across a range of wavelengths (130-400 nm). These spectra are being used to support a series of CP experiments using cp light to generate enantioselectivity.

Keywords: anisotropy, asymmetry, flow chemistry, active pharmaceutical ingredients

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Authors: Thrivikraman Aswathi, S. Advaith

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As there can be cases where the use of real data is somehow limited, such as when it is hard to get access to a large volume of real data, we need to go for synthetic data generation. This produces high-quality synthetic data while maintaining the statistical properties of a specific dataset. In the present work, a generative adversarial network (GAN) is trained to produce multivariate time series (MTS) data since the MTS is now being gathered more often in various real-world systems. Furthermore, the GAN-generated MTS data is fed into a transformer-based deep learning architecture that carries out the data categorization into predefined classes. Further, the model is evaluated across various distinct domains by generating corresponding MTS data.

Keywords: GAN, transformer, classification, multivariate time series

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Authors: A. Kudrev

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The duplex Poly(A)-Poly(U) denaturation in an aqueous solutions in mixtures with the tetracationic MeTMPyP4 (Me = 2H, Zn(II); TMPyP4 is 5,10,15,20-tetrakis(N-methylpyridinium-4-yl)porphyrin), was investigated by monitoring the changes in the UV-Vis absorbance spectrum with increasing temperatures from 20°С to 70°С (рН 7.0, I=0.15M). The absorbance data matrices were analyzed with a versatile chemometric procedure that provides the melting profile (distribution of species) and the pure spectrum for each chemical species present along the heating experiment. As revealed by the increase of Tm, the duplex structure was stabilized by these porphyrins. The values of stabilization temperature ΔTm in the presence of these porphyrins are relatively large, 1.2-8.4 °C, indicating that the porphyrins contribute differently in stabilizing the duplex Poly(A)-Poly(U) structure. Remarkable is the fact that the porphyrin TMPyP4 was less effective in the stabilization of the duplex structure than the metalloporphyrin Zn(X)TMPyP4 which suggests that metallization play an important role in porphyrin-RNA binding. Molecular Dynamics Simulations has been used to illustrate melting of the duplex dsRNA bound with a porphyrin molecule.

Keywords: melting, Poly(A)-Poly(U), TMPyP4, Zn(X)TMPyP4

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Authors: Lakshmi Prayaga, Chandra Prayaga. Aaron Wade, Gopi Shankar Mallu, Harsha Satya Pola

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Synthetic data generated by Generative Adversarial Networks and Autoencoders is becoming more common to combat the problem of insufficient data for research purposes. However, generating synthetic data is a tedious task requiring extensive mathematical and programming background. Open-source platforms such as the Synthetic Data Vault (SDV) and Mostly AI have offered a platform that is user-friendly and accessible to non-technical professionals to generate synthetic data to augment existing data for further analysis. The SDV also provides for additions to the generic GAN, such as the Gaussian copula. We present the results from two synthetic data sets (CTGAN data and CTGAN with Gaussian Copula) generated by the SDV and report the findings. The results indicate that the ROC and AUC curves for the data generated by adding the layer of Gaussian copula are much higher than the data generated by the CTGAN.

Keywords: synthetic data generation, generative adversarial networks, conditional tabular GAN, Gaussian copula

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Authors: Ouardi Okkacha, Kaarour Abedlkrim, Meskine Mohamed

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The effective Hamiltonians are widely used in molecular spectroscopy for the interpretation of the vibration-rotation spectra. Their construction is an ambiguous procedure due to the existence of unitary transformations that change the effective Hamiltonian but do not change its eigenvalues. As a consequence of this ambiguity, it may happen that some parameters of effective Hamiltonians cannot be recovered from experimental data in a unique way. The type of admissible transformations which keeps the operator form of the effective Hamiltonian unaltered and the number of empirically determinable parameters strongly depend on the symmetry type of a molecule (asymmetric top, spherical top, and so on) and on the degeneracy of the vibrational state. In this work, we report the study of the ambiguity of effective Hamiltonian for the fundamental degenerate states v3 of the Molecule 12CD4.

Keywords: 12CD4, high-resolution infrared spectra, tetrahedral tensorial formalism, vibrational states, rovibrational line position analysis, XTDS, SPVIEW

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Authors: Feng Tao, Ma Jing, Guo Xian, Wang Jing

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Named Data Networking (NDN) replaces IP address of traditional network with data name, and adopts dynamic cache mechanism. In the existing mechanism, however, only one-to-one search can be achieved because every data has a unique name corresponding to it. There is a certain mapping relationship between data content and data name, so if the data name is intercepted by an adversary, the privacy of the data content and user’s interest can hardly be guaranteed. In order to solve this problem, this paper proposes a one-to-many fuzzy search scheme based on order-preserving encryption to reduce the query overhead by optimizing the caching strategy. In this scheme, we use hash value to ensure the user’s query safe from each node in the process of search, so does the privacy of the requiring data content.

Keywords: NDN, order-preserving encryption, fuzzy search, privacy

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Authors: Nigatu Tadesse, Ying Liu, Juan Li, Hong Ming Liu

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Gastric carcinogenesis is a lengthy process of histopathological transition from normal to atrophic gastritis (AG) to intestinal metaplasia (GIM), dysplasia toward gastric cancer (GC). The stage of GIM identified as precancerous lesions with resistance to H-pylori eradication and recurrence after endoscopic surgical resection therapies. GIM divided in to two morphologically distinct phenotypes such as complete GIM bearing intestinal type morphology whereas the incomplete type has colonic type morphology. The incomplete type GIM considered to be the greatest risk factor for the development of GC. Studies indicated the expression of the caudal type homeobox 2 (CDX2) gene is responsible for the development of complete GIM but its progressive downregulation from incomplete metaplasia toward advanced GC identified as the risk for IM progression and neoplastic transformation. The downregulation of CDX2 gene have promoted cell growth and proliferation in gastric and colon cancers and ascribed in chemo-treatment inefficacies. CDX2 downregulated through promoter region hypermethylation in which the methylation frequency positively correlated with the dietary history of the patients, suggesting the role of diet as methyl carbon donor sources such as methionine. However, the metabolism of exogenous methionine is yet unclear. Targeting exogenous methionine metabolism has become a promising approach to limits tumor cell growth, proliferation and progression and increase treatment outcome. This review article discusses molecular alterations that could shed light on the potential of exogenous methionine metabolisms, such as gut microbiota alteration as sources of methionine to host cells, metabolic pathway signaling via PI3K/AKt/mTORC1-c-MYC to rewire exogenous methionine and signature of increased gene methylation index, cell growth and proliferation in GIM, with insights to new treatment avenue via targeting methionine metabolism, and the need for future integrated studies on molecular alterations and metabolomics to uncover altered methionine metabolism and characterization of CDX2 methylation in gastric intestinal metaplasia for potential therapeutic exploitation.

Keywords: altered methionine metabolism, Intestinal metaplesia, CDX2 gene, gastric cancer

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Authors: Chellammal Surianarayanan

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Healthcare industry is generating large amounts of data driven by various needs such as record keeping, physician’s prescription, medical imaging, sensor data, Electronic Patient Record(EPR), laboratory, pharmacy, etc. Healthcare data is so big and complex that they cannot be managed by conventional hardware and software. The complexity of healthcare big data arises from large volume of data, the velocity with which the data is accumulated and different varieties such as structured, semi-structured and unstructured nature of data. Despite the complexity of big data, if the trends and patterns that exist within the big data are uncovered and analyzed, higher quality healthcare at lower cost can be provided. Hadoop is an open source software framework for distributed processing of large data sets across clusters of commodity hardware using a simple programming model. The core components of Hadoop include Hadoop Distributed File System which offers way to store large amount of data across multiple machines and MapReduce which offers way to process large data sets with a parallel, distributed algorithm on a cluster. Hadoop ecosystem also includes various other tools such as Hive (a SQL-like query language), Pig (a higher level query language for MapReduce), Hbase(a columnar data store), etc. In this paper an analysis has been done as how healthcare big data can be processed and analyzed using Hadoop ecosystem.

Keywords: big data analytics, Hadoop, healthcare data, towards quality healthcare

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Authors: Geetakshi Arora, Danish Malhotra

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Diabetic wounds are serious health issues and often fail to heal, leading to limb amputation that makes the life of the patient miserable. Delayed wound healing has been characterized by an increase in matrix metalloproteinase-9 (MMP-9). Thus research throughout the world has been going on to develop selective MMP-9 inhibitors for aiding diabetic wound healing. Bioactive constituents from natural sources always served as potential leads in drug development with high rates of success. Considering the need for novel selective MMP-9 inhibitors and the importance of natural bioactive compounds in drug development, we have screened a library of bioactive constituents from plant sources that were effective in diabetic wound healing on human MMP-9 (hMMP-9) using molecular docking studies. Screened constituents are ranked according to their dock score, ∆G value (binding affinity), and Ligand efficiency evaluated from FleXX docking and Hyde scoring modules available with drug designing platform LeadIT. Rhamnocitrin showed the highest correlation between dock score, ∆G value (binding affinity), and Ligand efficiency was further explored for binding interactions with hMMP-9. The overall study suggest that Rhamnocitrin is sufficiently decorated with both hydrophilic and hydrophobic substitutions that perfectly block hMMP-9 and act as a potential lead in the design and development of selective hMMP-9 inhibitors.

Keywords: MMP-9, diabetic wound, molecular docking, phytoconstituents

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Authors: Zakieh Piri, Shahla Damanabi, Peyman Rezaii Hachesoo

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Introduction: Healthcare organizations like other organizations suffer from a number of disorders such as Business Sponsor Disorder, Business Acceptance Disorder, Cultural/Political Disorder, Data Disorder, etc. As quality in healthcare care mostly depends on the quality of data, we aimed to identify data disorders and its symptoms in two teaching hospitals. Methods: Using a self-constructed questionnaire, we asked 20 questions in related to quality and usability of patient data stored in patient records. Research population consisted of 150 managers, physicians, nurses, medical record staff who were working at the time of study. We also asked their views about the symptoms and treatments for any data disorders they mentioned in the questionnaire. Using qualitative methods we analyzed the answers. Results: After classifying the answers, we found six main data disorders: incomplete data, missed data, late data, blurred data, manipulated data, illegible data. The majority of participants believed in their important roles in treatment of data disorders while others believed in health system problems. Discussion: As clinicians have important roles in producing of data, they can easily identify symptoms and disorders of patient data. Health information managers can also play important roles in early detection of data disorders by proactively monitoring and periodic check-ups of data.

Keywords: data disorders, quality, healthcare, treatment

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Authors: Byron Joseph A. Hallar, Annjeannette Alain D. Galang, Maria Visitacion N. Gumabay

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One of the unique challenges provided by the twenty-first century to Philippine higher education is the utilization of Big Data. The higher education system in the Philippines is generating burgeoning amounts of data that contains relevant data that can be used to generate the information and knowledge needed for accurate data-driven decision making. This study examines the status, relevance and future of Big Data and Analytics in Philippine higher education. The insights gained from the study may be relevant to other developing nations similarly situated as the Philippines.

Keywords: big data, data analytics, higher education, republic of the philippines, assessment

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Authors: J. Ticona Chambi, E. A. De Almeida, C. A. Andrade Raymundo Gaiotto, A. M. Do Espírito Santo, L. Infantes, S. L. Cuffini

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The solubility of active pharmaceutical ingredients (APIs) is challenging for the pharmaceutical industry. The new multicomponent crystalline forms as cocrystal and solvates present an opportunity to improve the solubility of APIs. Commonly, the procedure to obtain multicomponent crystalline forms of a drug starts by screening the drug molecule with the different coformers/solvents. However, it is necessary to develop methods to obtain multicomponent forms in an efficient way and with the least possible environmental impact. The Hansen Solubility Parameters (HSPs) is considered a tool to obtain theoretical knowledge of the solubility of the target compound in the chosen solvent. H-Bond Propensity (HBP), Molecular Complementarity (MC), Coordination Values (CV) are tools used for statistical prediction of cocrystals developed by the Cambridge Crystallographic Data Center (CCDC). The HSPs and the CCDC tools are based on inter- and intra-molecular interactions. The curcumin (Cur), target molecule, is commonly used as an anti‐inflammatory. The demethoxycurcumin (Demcur) and bisdemethoxycurcumin (Bisdcur) are natural analogues of Cur from turmeric. Those target molecules have differences in their solubilities. In this way, the work aimed to analyze and compare different tools for multicomponent forms prediction (solvates) of Cur, Demcur and Biscur. The HSP values were calculated for Cur, Demcur, and Biscur using the chemical group contribution methods and the statistical optimization from experimental data. The HSPmol software was used. From the HSPs of the target molecules and fifty solvents (listed in the HSP books), the relative energy difference (RED) was determined. The probability of the target molecules would be interacting with the solvent molecule was determined using the CCDC tools. A dataset of fifty molecules of different organic solvents was ranked for each prediction method and by a consensus ranking of different combinations: HSP, CV, HBP and MC values. Based on the prediction, 15 solvents were selected as Dimethyl Sulfoxide (DMSO), Tetrahydrofuran (THF), Acetonitrile (ACN), 1,4-Dioxane (DOX) and others. In a starting analysis, the slow evaporation technique from 50°C at room temperature and 4°C was used to obtain solvates. The single crystals were collected by using a Bruker D8 Venture diffractometer, detector Photon100. The data processing and crystal structure determination were performed using APEX3 and Olex2-1.5 software. According to the results, the HSPs (theoretical and optimized) and the Hansen solubility sphere for Cur, Demcur and Biscur were obtained. With respect to prediction analyses, a way to evaluate the predicting method was through the ranking and the consensus ranking position of solvates already reported in the literature. It was observed that the combination of HSP-CV obtained the best results when compared to the other methods. Furthermore, as a result of solvent selected, six new solvates, Cur-DOX, Cur-DMSO, Bicur-DOX, Bircur-THF, Demcur-DOX, Demcur-ACN and a new Biscur hydrate, were obtained. Crystal structures were determined for Cur-DOX, Biscur-DOX, Demcur-DOX and Bicur-Water. Moreover, the unit-cell parameter information for Cur-DMSO, Biscur-THF and Demcur-ACN were obtained. The preliminary results showed that the prediction method is showing a promising strategy to evaluate the possibility of forming multicomponent. It is currently working on obtaining multicomponent single crystals.

Keywords: curcumin, HSPs, prediction, solvates, solubility

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Authors: G. Julius P. Roy, Prateek Saxena, Sanjeev Singh

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Power distribution utilities two decades ago would collect data from its customers not later than a period of at least one month. The origin of SmartGrid and AMI has subsequently increased the sampling frequency leading to 1000 to 10000 fold increase in data quantity. This increase is notable and this steered to coin the tern Big Data in utilities. Power distribution industry is one of the largest to handle huge and complex data for keeping history and also to turn the data in to significance. Majority of the utilities around the globe are adopting SmartGrid technologies as a mass implementation and are primarily focusing on strategic interdependence and synergies of the big data coming from new information sources like AMI and intelligent SCADA, there is a rising need for new models of data management and resurrected focus on analytics to dissect data into descriptive, predictive and dictatorial subsets. The goal of this paper is to is to bring load disaggregation into smart energy toolkit for commercial usage.

Keywords: data management, analytics, energy data analytics, smart grid, smart utilities

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Authors: Jiajia Yao, Guanlin Wu, Fang Liu, Junshuai Xue, Yue Hao

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This study reports on the epitaxial growth of a GaN-based resonant tunneling diode (RTD) structure with stable and repeatable double negative differential resistance (NDR) characteristics at room temperature on a c-plane GaN-on-sapphire template using plasma-assisted molecular beam epitaxy (PA-MBE) technology. In this structure, two independent AlN/GaN RTDs are epitaxially connected in series in the vertical growth direction through a silicon-doped GaN layer. As the collector electrode bias voltage increases, the two RTDs respectively align the ground state energy level in the quantum well with the 2DEG energy level in the emitter accumulation well to achieve quantum resonant tunneling and then reach the negative differential resistance (NDR) region. The two NDR regions exhibit similar peak current densities and peak-to-valley current ratios, which are 230 kA/cm² and 249 kA/cm², 1.33 and 1.38, respectively, for a device with a collector electrode mesa diameter of 1 µm. The consistency of the NDR is much higher than the results of on-chip discrete RTD device interconnection, resulting from the smaller chip area, fewer interconnect parasitic parameters, and less process complexity. The methods and results presented in this paper show the brilliant prospects of GaN RTDs in the development of multi-value logic digital circuits.

Keywords: MBE, AlN/GaN, RTDs, double NDR

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Authors: P. Srinivasa Rao, K. Venkatesh Sharma, G. Sadhya Devi, V. Nagesh

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Privacy Preserving Data Publication is the main concern in present days because the data being published through the internet has been increasing day by day. This huge amount of data was named as Big Data by its size. This project deals the privacy preservation in the context of Big Data using a data warehousing solution called hive. We implemented Nearest Similarity Based Clustering (NSB) with Bottom-up generalization to achieve (v,l)-anonymity. (v,l)-Anonymity deals with the sensitivity vulnerabilities and ensures the individual privacy. We also calculate the sensitivity levels by simple comparison method using the index values, by classifying the different levels of sensitivity. The experiments were carried out on the hive environment to verify the efficiency of algorithms with Big Data. This framework also supports the execution of existing algorithms without any changes. The model in the paper outperforms than existing models.

Keywords: sensitivity, sensitive level, clustering, Privacy Preserving Data Publication (PPDP), bottom-up generalization, Big Data

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Authors: Behnam Tavakkol

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Uncertain data mining algorithms use different ways to consider uncertainty in data such as by representing a data object as a sample of points or a probability distribution. Fuzzy methods have long been used for clustering traditional (certain) data objects. They are used to produce non-crisp cluster labels. For uncertain data, however, besides some uncertain fuzzy k-medoids algorithms, not many other fuzzy clustering methods have been developed. In this work, we develop a fuzzy kernel k-medoids algorithm for clustering uncertain data objects. The developed fuzzy kernel k-medoids algorithm is superior to existing fuzzy k-medoids algorithms in clustering data sets with non-linearly separable clusters.

Keywords: clustering algorithm, fuzzy methods, kernel k-medoids, uncertain data

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Authors: V. Radulescu, S. Dumitru

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Introduction: Determination of the temperature field inside a fluid in motion has many practical issues, especially in the case of turbulent flow. The phenomenon is greater when the solid walls have a different temperature than the fluid. The turbulent heat and mass transfer have an essential role in case of the thermal pollution, as it was the recorded during the damage of the Thermoelectric Power-plant Oradea (closed even today). Basic Methods: Solving the theoretical turbulent thermal pollution represents a particularly difficult problem. By using the semi-empirical theories or by simplifying the made assumptions, based on the experimental measurements may be assured the elaboration of the mathematical model for further numerical simulations. The three zones of flow are analyzed separately: the vicinity of the solid wall, the turbulent transition zone, and the turbulent core. For each area are determined the distribution law of temperature. It is determined the dependence of between the Stanton and Prandtl numbers with correction factors, based on measurements experimental. Major Findings/Results: The limitation of the laminar thermal substrate was determined based on the theory of Landau and Levice, using the assumption that the longitudinal component of the velocity pulsation and the pulsation’s frequency varies proportionally with the distance to the wall. For the calculation of the average temperature, the formula is used a similar solution as for the velocity, by an analogous mediation. On these assumptions, the numerical modeling was performed with a gradient of temperature for the turbulent flow in pipes (intact or damaged, with cracks) having 4 different diameters, between 200-500 mm, as there were in the Thermoelectric Power-plant Oradea. Conclusions: It was made a superposition between the molecular viscosity and the turbulent one, followed by addition between the molecular and the turbulent transfer coefficients, necessary to elaborate the theoretical and the numerical modeling. The concept of laminar boundary layer has a different thickness when it is compared the flow with heat transfer and that one without a temperature gradient. The obtained results are within the margin of error of 5%, between the semi-empirical classical theories and the developed model, based on the experimental data. Finally, it is obtained a general correlation between the Stanton number and the Prandtl number, for a specific flow (with associated Reynolds number).

Keywords: experimental measurements, numerical correlations, thermal pollution through pipelines, turbulent thermal flow

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Authors: Lotanna Ezeonu, Jason P. Robbins, Ziyu Tang, Xiaofang Yang, Bruce E. Koel, Simon G. Podkolzin

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The interaction of organic molecules with metal surfaces is of interest in numerous technological applications, such as catalysis, bone replacement, and biosensors. Acetic acid is one of the main products of bio-oils produced from the pyrolysis of hemicellulosic feedstocks. However, their high oxygen content makes them unsuitable for use as fuels. Hydrodeoxygenation is a proven technique for catalytic deoxygenation of bio-oils. An understanding of the energetics and control of the bond-breaking sequences of biomass-derived oxygenates on metal surfaces will enable a guided optimization of existing catalysts and the development of more active/selective processes for biomass transformations to fuels. Such investigations have been carried out with the aid of ultrahigh vacuum and its concomitant techniques. The high catalytic activity of platinum in biomass-derived oxygenate transformations has sparked a lot of interest. We herein exploit infrared reflection absorption spectroscopy(IRAS), temperature-programmed desorption(TPD), and density functional theory(DFT) to study the adsorption and decomposition of acetic acid on a Pt(111) surface, which was then compared with Ni(111), a model non-noble metal. We found that acetic acid adsorbs molecularly on the Pt(111) surface, interacting through the lone pair of electrons of one oxygen atomat 90 K. At 140 K, the molecular form is still predominant, with some dissociative adsorption (in the form of acetate and hydrogen). Annealing to 193 K led to complete dehydrogenation of molecular acetic acid species leaving adsorbed acetate. At 440 K, decomposition of the acetate species occurs via decarbonylation and decarboxylation as evidenced by desorption peaks for H₂,CO, CO₂ and CHX fragments (x=1, 2) in theTPD.The assignments for the experimental IR peaks were made using visualization of the DFT-calculated vibrational modes. The results showed that acetate adsorbs in a bridged bidentate (μ²η²(O,O)) configuration. The coexistence of linear and bridge bonded CO was also predicted by the DFT results. Similar molecular acid adsorption energy was predicted in the case of Ni(111) whereas a significant difference was found for acetate adsorption.

Keywords: acetic acid, platinum, nickel, infared-absorption spectrocopy, temperature programmed desorption, density functional theory

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Authors: Nirmala Gopal, Sheetal Bhoola, Audecious Mugwagwa

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This paper discusses the continued infringement and exploitation of data by non-state actors for destructive purposes, emphasizing radical terrorist organizations. It will discuss how terrorist organizations access and use data to foster their nefarious agendas. It further examines how cybersecurity, designed as a tool to curb data exploitation, is ineffective in raising global citizens' concerns about how their data can be kept safe and used for its acquired purpose. The study interrogates several policies and data protection instruments, such as the Data Protection Act, Cyber Security Policies, Protection of Personal Information(PPI) and General Data Protection Regulations (GDPR), to understand data use and storage in democratic states. The study outcomes point to the fact that international cybersecurity and cybercrime legislation, policies, and conventions have not curbed violations of data access and use by radical terrorist groups. The study recommends ways to enhance cybersecurity and reduce cyber risks using democratic principles.

Keywords: cybersecurity, data exploitation, terrorist organizations, data democracy

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Authors: Eugenia Jilinguirian

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In the healthcare industry, data mining is essential since it transforms the field by collecting useful data from large datasets. Data mining is the process of applying advanced analytical methods to large patient records and medical histories in order to identify patterns, correlations, and trends. Healthcare professionals can improve diagnosis accuracy, uncover hidden linkages, and predict disease outcomes by carefully examining these statistics. Additionally, data mining supports personalized medicine by personalizing treatment according to the unique attributes of each patient. This proactive strategy helps allocate resources more efficiently, enhances patient care, and streamlines operations. However, to effectively apply data mining, however, and ensure the use of private healthcare information, issues like data privacy and security must be carefully considered. Data mining continues to be vital for searching for more effective, efficient, and individualized healthcare solutions as technology evolves.

Keywords: data mining, healthcare, big data, individualised healthcare, healthcare solutions, database

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Authors: Yunus Doğan, Ahmet Durap

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Coastal regions are the one of the most commonly used places by the natural balance and the growing population. In coastal engineering, the most valuable data is wave behaviors. The amount of this data becomes very big because of observations that take place for periods of hours, days and months. In this study, some statistical methods such as the wave spectrum analysis methods and the standard statistical methods have been used. The goal of this study is the discovery profiles of the different coast areas by using these statistical methods, and thus, obtaining an instance based data set from the big data to analysis by using data mining algorithms. In the experimental studies, the six sample data sets about the wave behaviors obtained by 20 minutes of observations from Mersin Bay in Turkey and converted to an instance based form, while different clustering techniques in data mining algorithms were used to discover similar coastal places. Moreover, this study discusses that this summarization approach can be used in other branches collecting big data such as medicine.

Keywords: clustering algorithms, coastal engineering, data mining, data summarization, statistical methods

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Authors: Shubham Dwivedi, Raghavender Medishetti, Rita Rani, Aarti Sevilimedu, Pushkar Kulkarni, Yogeeswari Perumal

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Autism Spectrum Disorder (ASD) is a complex neurodevelopmental disorder of early onset, characterized by impaired sociability, cognitive function and stereotypies. There is a significant urge to develop and establish new animal models with ASD-like characteristics for better understanding of underlying mechanisms. The aim of the present study was to develop a cost and time effective zebrafish model with quantifiable parameters to facilitate mechanistic studies as well as high-throughput screening of new molecules for autism. Zebrafish embryos were treated with valproic acid and a battery of behavioral tests (anxiety, inattentive behavior, irritability and social impairment) was performed on larvae at 7th day post fertilization, followed by study of molecular markers of autism. This model shows a significant behavioural impairment in valproic acid treated larvae in comparison to control which was again supported by alteration in few marker genes and proteins of autism. The model also shows a rescue of behavioural despair with positive control drugs. The model shows robust parameters to study behavior, molecular mechanism and drug screening approach in a single frame. Thus we postulate that our 7 days zebrafish larval model for autism can help in high throughput screening of new molecules on autism.

Keywords: autism, zebrafish, valproic acid, neurodevelopment, behavioral assay

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Authors: Anny Retnowati, Elisabeth Sundari

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This research aims to elaborate the meaning of personal data protection principles on patient access to health data in medical records in Indonesia and its implications. The method uses normative legal research by examining health law in Indonesia regarding the patient's right to access their health data in medical records. The data will be analysed qualitatively using the interpretation method to elaborate on the limitation of the meaning of personal data protection principles on patients' access to their data in medical records. The results show that patients only have the right to obtain copies of their health data in medical records. There is no right to inspect directly at any time. Indonesian health law limits the principle of patients' right to broad access to their health data in medical records. This restriction has implications for the reduction of personal data protection as part of human rights. This research contribute to show that a limitaion of personal data protection may abuse the human rights.

Keywords: access, health data, medical records, personal data, protection

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Authors: Martin Böhmer, Agatha Dabrowski, Boris Otto

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The trend of digitization significantly changes the role of data for enterprises. Data turn from an enabler to an intangible organizational asset that requires management and qualifies as a tradeable good. The idea of a networked economy has gained momentum in the data domain as collaborative approaches for data management emerge. Traditional organizational knowledge consequently needs to be extended by comprehensive knowledge about data. The knowledge about data is vital for organizations to ensure that data quality requirements are met and data can be effectively utilized and sovereignly governed. As this specific knowledge has been paid little attention to so far by academics, the aim of the research presented in this paper is to conceptualize it by proposing a “data knowledge model”. Relevant model entities have been identified based on a design science research (DSR) approach that iteratively integrates insights of various industry case studies and literature research.

Keywords: data management, digitization, industry 4.0, knowledge engineering, metamodel

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Authors: A. E. Kobryn

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We present both descriptive and predictive modeling of structural properties of blends of PCBM or organic-inorganic hybrid perovskites of the type CH3NH3PbX3 (X=Cl, Br, I) with P3HT, P3BT or squaraine SQ2 dye sensitizer, including adsorption on TiO2 clusters having rutile (110) surface. In our study, we use a methodology that allows computing the microscopic structure of blends on the nanometer scale and getting insight on miscibility of its components at various thermodynamic conditions. The methodology is based on the integral equation theory of molecular liquids in the reference interaction site representation/model (RISM) and uses the universal force field. Input parameters for RISM, such as optimized molecular geometries and charge distribution of interaction sites, are derived with the use of the density functional theory methods. To compare the diffusivity of the PCBM in binary blends with P3HT and P3BT, respectively, the study is complemented with MD simulation. A very good agreement with experiment and the reports of alternative modeling or simulation is observed for PCBM in P3HT system. The performance of P3BT with perovskites, however, seems as expected. The calculated nanoscale morphologies of blends of P3HT, P3BT or SQ2 with perovskites, including adsorption on TiO2, are all new and serve as an instrument in rational design of organic/hybrid photovoltaics. They are used in collaboration with experts who actually make prototypes or devices for practical applications.

Keywords: multiscale theory and modeling, nanoscale morphology, organic-inorganic halide perovskites, three dimensional distribution

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Authors: J-C. Leneveu, A. Chereau, L. Mansart, T. Mesbah, M. Wyka

Abstract:

Extracting and interpreting information from Big Data represent a stake for years to come in several sectors such as finance. Currently, numerous methods are used (such as Technical Analysis) to try to understand and to anticipate market behavior, with mixed results because it still seems impossible to exactly predict a financial trend. The increase of available data on Internet and their diversity represent a great opportunity for the financial world. Indeed, it is possible, along with these standard financial data, to focus on exogenous data to take into account more macroeconomic factors. Coupling the interpretation of these data with standard methods could allow obtaining more precise trend predictions. In this paper, in order to observe the influence of exogenous data price independent of other usual effects occurring in classical markets, behaviors of Bitcoin users are introduced in a model reconstituting Bitcoin value, which is elaborated and tested for prediction purposes.

Keywords: big data, bitcoin, data mining, social network, financial trends, exogenous data, global economy, behavioral finance

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Authors: Naseer Iqbal, Mukesh Kumar, Pradeep Sharma, Satya Prakash Yadav, Punit Kaur, Sujata Sharma, T. P. Singh

Abstract:

Dehydroquinase (3-dehydroquinate dehydratase, DHQD, EC 4.2.1.10) is involved in shikimate pathway and catalyzes the conversion of dehydroquinate to dehydroshikimate. Shikimate pathway is important drug target as this pathway is absent in mammals. DHQD from Acinetobacter baumannii (AbDHQD) was cloned, expressed and purified to homogeneity. The binding studies showed that compounds quinic acid and citrazinic acid bound to AbDHQD at micromolar concentrations. AbDHQD was crystallized using 30% PEG-3350, 50mM tris-HCl, and 1.0M MgSO4 at PH 8.0. Crystals of AbDHQD were stabilized by transferring them into reservoir solution to which 25% glycerol was added for data collection at 100K. The X-ray intensity data were collected to 2.0Å resolution. The crystals belong to monoclinic space group P21 with cell dimensions, a = 82.3, b = 95.3, c = 132.3Å and β = 95.7°. The structure was solved with molecular replacement method and refined to Rcryst/Rfree factors of 0.200/0.232. The structures of 12 crystallographically independent molecules in the asymmetry unit were identical with r.m.s shifts for the C atoms ranging from 0.3 Å to 0.8 Å. They formed a dodecamer with four trimers arranged in a tetrahedral manner. The classical lid adopted an open conformation although a sulfate ion was observed in the substrate binding site. As a result of which, the compounds quinic acid and citrazinic acid did not bind to AbDHQD.

Keywords: acinetobacter Bauman Nii, dehydroquinate dehydratase, dodecamer, open conformation

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Authors: Moustafa Osman Mohammed

Abstract:

This paper introduces Luhmann’s autopoietic social systems starting with the original concept of autopoiesis by biologists and scientists, including the modification of general systems based on socialized medicine. A specific type of autopoietic system is explained in the three existing groups of the ecological phenomena: interaction, social and medical sciences. This hypothesis model, nevertheless, has a nonlinear interaction with its natural environment ‘interactional cycle’ for the exchange of photon energy with molecular without any changes in topology. The external forces in the systems environment might be concomitant with the natural fluctuations’ influence (e.g. radioactive radiation, electromagnetic waves). The cantilever sensor deploys insights to the future chip processor for prevention of social metabolic systems. Thus, the circuits with resonant electric and optical properties are prototyped on board as an intra–chip inter–chip transmission for producing electromagnetic energy approximately ranges from 1.7 mA at 3.3 V to service the detection in locomotion with the least significant power losses. Nowadays, therapeutic systems are assimilated materials from embryonic stem cells to aggregate multiple functions of the vessels nature de-cellular structure for replenishment. While, the interior actuators deploy base-pair complementarity of nucleotides for the symmetric arrangement in particular bacterial nanonetworks of the sequence cycle creating double-stranded DNA strings. The DNA strands must be sequenced, assembled, and decoded in order to reconstruct the original source reliably. The design of exterior actuators have the ability in sensing different variations in the corresponding patterns regarding beat-to-beat heart rate variability (HRV) for spatial autocorrelation of molecular communication, which consists of human electromagnetic, piezoelectric, electrostatic and electrothermal energy to monitor and transfer the dynamic changes of all the cantilevers simultaneously in real-time workspace with high precision. A prototype-enabled dynamic energy sensor has been investigated in the laboratory for inclusion of nanoscale devices in the architecture with a fuzzy logic control for detection of thermal and electrostatic changes with optoelectronic devices to interpret uncertainty associated with signal interference. Ultimately, the controversial aspect of molecular frictional properties is adjusted to each other and forms its unique spatial structure modules for providing the environment mutual contribution in the investigation of mass temperature changes due to pathogenic archival architecture of clusters.

Keywords: autopoiesis, nanoparticles, quantum photonics, portable energy, photonic structure, photodynamic therapeutic system

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Authors: Taimur Khan, Zakirullah, Muhammad Shahab

Abstract:

The SARS-CoV-2 variant BA.2.86 (Omicron) has emerged with unique mutations that may increase its transmission and infectivity. This study investigates how these mutations alter the Omicron receptor-binding domain's interaction network and dynamic properties (RBD) compared to the wild-type virus, focusing on its binding affinity to the human ACE2 (hACE2) receptor. Protein-protein docking and all-atom molecular dynamics simulations were used to analyze structural and dynamic differences. Despite the structural similarity to the wild-type virus, the Omicron variant exhibits a distinct interaction network involving new residues that enhance its binding capacity. The dynamic analysis reveals increased flexibility in the RBD, particularly in loop regions crucial for hACE2 interaction. Mutations significantly alter the secondary structure, leading to greater flexibility and conformational adaptability compared to the wild type. Binding free energy calculations confirm that the Omicron RBD has a higher binding affinity (-70.47 kcal/mol) to hACE2 than the wild-type RBD (-61.38 kcal/mol). These results suggest that the altered interaction network and enhanced dynamics of the Omicron variant contribute to its increased infectivity, providing insights for the development of targeted therapeutics and vaccines.

Keywords: SARS-CoV-2, molecular dynamic simulation, receptor binding domain, vaccine

Procedia PDF Downloads 5