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Search results for: MOLECULAR MODELING,MOLECULES,NEURAL NETWORKS,SOLVENTS,VISCOSITY
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Copolymerization of Styrene and Pentadecylphenylmethacrylate (PDPMA): Synthesis, Characterization, Thermomechanical and Adhesion Properties
PublicationThe copolymerization of styrene (St) with a bioderived monomer, pentadecylphenylmethacrylate (PDPMA), via atom transfer radical polymerization (ATRP) was studied in this work.The copolymerization reactivity ratio was calculated using the composition data obtained from1HNMR spectroscopy, applying Kelen-Tudos and Finemann-Ross methods. The reactivity ratio of styrene (r1=0.93) and PDPMA (r2=0.05) suggested random copolymerization...
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Antifungal Activity of Homoaconitate and Homoisocitrate Analogs
PublicationThirteen structural analogs of two initial intermediates of the L-alpha-aminoadipate pathway of L-lysine biosynthesis in fungi have been designed and synthesized, including fluoro- and epoxy-derivatives of homoaconitate and homoisocitrate. Some of the obtainedcompounds exhibited at milimolar range moderate enzyme inhibitory properties against homoaconitase and/or homoisocitrate dehydrogenase of Candida albicans. The structural...
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Enhancing Resilience of FSO Networks to Adverse Weather Conditions
PublicationOptical wireless networks realized by means of gigabit optical wireless communication (OWC) systems are becoming, in a variety of applications, an important alternative, or a complementary solution, to their fiber-based counterparts. However, performance of the OWC systems can be considerably degraded in periods of unfavorable weather conditions, such as heavy fog, which temporarily reduce the effective capacity of the network....
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Modelling charge transfer processes in C2+ -tetrahydrofuran collision for ion-induced radiation damage in DNA building blocks
PublicationInvestigations of collision-induced processes involving carbon ions and molecules of biological interest in particular DNA building blocks, are crucial to model the effect of radiation on cells in order to improve medical treatments for cancer therapy. Using carbon ions appears to be one of the most efficient ways to increase biological effectiveness to damage cancerous cells by irradiating deep-seated tumors. Therefore, interest...
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Computational analysis of substituent effects on proton affinity and gas-phase basicity of TEMPO derivatives and their hydrogen bonding interactions with water molecules
PublicationThe study investigates the molecular structure of 2,2,6,6-tetramethylpiperidine-1-oxyl (TEMPO) and its derivatives in the gas phase using B3LYP and M06-2X functional methods. Intermolecular interactions are analyzed using natural bond orbital (NBO) and atoms in molecules (AIM) techniques. NO2-substituted TEMPO displays high reactivity, less stability, and softer properties. The study reveals that the stability of TEMPO derivatives...
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Recent advancements in molecularly imprinted polymers for the removal of heavy metal ions and dyes
PublicationContamination set off by highly toxic metal ions and dyes is a big threat to the environment and living beings. Various industries like metal plating, mining, pesticides, battery manufacturing, and dyeing release metal ions and toxic dyes directly into the water. It is necessary to remove these toxic substances from the environment. Molecular imprinting technology (MIT) got a lot of attention in the last two decades because of...
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Superexcited states in the vacuum-ultraviolet photofragmentation of isoxazole molecules
PublicationThe photofragmentation of isoxazole molecules producing excited atomic and molecular fragments has been investigated over the energy range 16-50 eV, using photon-induced fluorescence spectroscopy. The following fragments have been identified by their fluorescence: the excited hydrogen atoms H(n), n = 3-7 and the diatomic CH(A2Δ, B2Σ−), CN(B2Σ+) and C2(d3Πg) fragments. The diatomic fragments are vibrationally and highly rotationally...
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Water-mediated long-range interactions between the internal vibrations of remote proteins
PublicationIt is generally acknowledged that the mobility of protein atoms and the mobility of water molecules in the solvation layer are connected. In this article, we answer the question whether a similar interdependence exists between the motions of atoms of proteins separated by the hydration layers of variable thickness. The system consisted of a kinesin catalytic domain and a tubulin dimer. It was studied using molecular dynamics simulations....
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Inhibition of amyloid fibril formation of hen egg white lysozyme by trimethylamine N-oxide at low pH
PublicationIn vitro inhibition of the formation of fibrous aggregates of proteins (amyloids) has gained increasing attention due to the number of diseases associated with protein misfolding and fibrillation. An interesting group of compounds for which pronounced activity against this phenomenon can be expected consists of low molecular weight substances (osmolytes) which have the ability to change protein stability. Here we investigate the...
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Modelling of wastewater treatment plant for monitoring and control purposes by state - space wavelet networks
PublicationMost of industrial processes are nonlinear, not stationary, and dynamical with at least few different time scales in their internal dynamics and hardly measured states. A biological wastewater treatment plant falls into this category. The paper considers modelling such processes for monitorning and control purposes by using State - Space Wavelet Neural Networks (SSWN). The modelling method is illustrated based on bioreactors of...
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Explainable machine learning for diffraction patterns
PublicationSerial crystallography experiments at X-ray free-electron laser facilities produce massive amounts of data but only a fraction of these data are useful for downstream analysis. Thus, it is essential to differentiate between acceptable and unacceptable data, generally known as ‘hit’ and ‘miss’, respectively. Image classification methods from artificial intelligence, or more specifically convolutional neural networks (CNNs), classify...
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Comparing the permeability of human and porcine small intestinal mucus for particle transport studies
PublicationThe gastrointestinal mucus layer represents the last barrier between ingested food or orally administered pharmaceuticals and the mucosal epithelium. This complex gel structure plays an important role in the process of small intestinal absorption. It provides protection against hazardous particles such as bacteria but allows the passage of nutrients and drug molecules towards the intestinal epithelium. In scientific research, mucus...
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Fractional Calculus Evaluation of Hyaluronic Acid Crosslinking in a Nanoscopic Part of Articular Cartilage Model System
PublicationThis work presents a study of the mechanism of physical crosslinking of hyaluronic acid in the presence of common phospholipids in synovial joint organ systems. Molecular dynamic simulations have been executed to understand the formation of hyaluronan networks at various phospholipid concentrations. The results of the simulations suggest that the mechanisms exhibit subdiffusion characteristics. Transportation quantities derive...
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An Analysis of Neural Word Representations for Wikipedia Articles Classification
PublicationOne of the current popular methods of generating word representations is an approach based on the analysis of large document collections with neural networks. It creates so-called word-embeddings that attempt to learn relationships between words and encode this information in the form of a low-dimensional vector. The goal of this paper is to examine the differences between the most popular embedding models and the typical bag-of-words...
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Rotor Blade Geometry Optimisation in Kaplan Turbine
PublicationThe paper presents the description of method and results of rotor blade shape optimisation. The rotor blading constitutes a part ofturbine flow path. Optimisation consists in selection of the shape that minimises ratio of polytrophic loss. Shape of the blade isdefined by the mean camber line and thickness of the airfoil. Thickness is distributed around the camber line based on the ratio ofdistribution. Global optimisation was done...
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Comparing the Effectiveness of ANNs and SVMs in Forecasting the Impact of Traffic-Induced Vibrations on Building
PublicationTraffic - induced vibrations may cause damage to structural elements and may even lead to structural collapse. The aim of the article is to compare the effectiveness of algorithms in forecasting the impact of vibrations on buildings using the Machine Learning (ML) methods. The paper presents two alternative approaches by using Artificial Neural Networks (ANNs) and Support Vector Machines (SVMs). Factors that may affect traffic-induced...
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Multimodal Approach For Polysensory Stimulation And Diagnosis Of Subjects With Severe Communication Disorders
Publicationis evaluated on 9 patients, data analysis methods are described, and experiments of correlating Glasgow Coma Scale with extracted features describing subjects performance in therapeutic exercises exploiting EEG and eyetracker are presented. Performance metrics are proposed, and k-means clusters used to define concepts for mental states related to EEG and eyetracking activity. Finally, it is shown that the strongest correlations...
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Obtaining a Well-Trained Artificial Intelligence Algorithm from Cross-Validation in Endoscopy
PublicationThe article shortly discusses endoscopic video analysis problems and artificial intelligence algorithms supporting it. The most common method of efficiency testing of these algorithms is to perform intensive cross-validation. This allows for accurately evaluate their performance of generalization. One of the main problems of this procedure is that there is no simple and universal way of obtaining a specific instance of a well-trained...
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Dataset Related Experimental Investigation of Chess Position Evaluation Using a Deep Neural Network
PublicationThe idea of training Articial Neural Networks to evaluate chess positions has been widely explored in the last ten years. In this paper we investigated dataset impact on chess position evaluation. We created two datasets with over 1.6 million unique chess positions each. In one of those we also included randomly generated positions resulting from consideration of potentially unpredictable chess moves. Each position was evaluated...
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Impact of Visual Image Quality on Lymphocyte Detection Using YOLOv5 and RetinaNet Algorithms
PublicationLymphocytes, a type of leukocytes, play a vital role in the immune system. The precise quantification, spatial arrangement and phenotypic characterization of lymphocytes within haematological or histopathological images can serve as a diagnostic indicator of a particular lesion. Artificial neural networks, employed for the detection of lymphocytes, not only can provide support to the work of histopathologists but also enable better...
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Analysis of the Capability of Deep Learning Algorithms for EEG-based Brain-Computer Interface Implementation
PublicationMachine learning models have received significant attention for their exceptional performance in classifying electroencephalography (EEG) data. They have proven to be highly effective in extracting intricate patterns and features from the raw signal data, thereby contributing to their success in EEG classification tasks. In this study, we explore the possibilities of utilizing contemporary machine learning algorithms in decoding...
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Structural factors affecting affinity of cytotoxic oxathiole-fused chalcones toward tubulin
PublicationSynthesis, in vitro cytotoxic activity, and interaction with tubulin of (E)-1-(6-alkoxybenzo[d][1,3]oxathiol- 5-yl)-3-phenylprop-2-en-1-one derivatives (2) are described. Some of the compounds demonstrated cytotoxic activity at submicromolar concentrations, and the activity could be related to interaction with tubulin at the colchicine binding site. Interaction of selected derivatives with tubulinwas evaluated using molecular modeling,...
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Influence of User Mobility on System Loss and Depolarization in a BAN Indoor Scenario
PublicationIn this article, an analysis of system loss and depolarization in body area networks (BANs) for body-toinfrastructure (B2I) communications based on a measurement campaign in the 5.8 GHz band in an indoor environment is performed. Measurements were performed with an off-body antenna transmitting linearly polarized signals and dual-polarized receiving antennas carried by the user on the body. A normal distribution with a mean of...
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Solubility of Carbon Dioxide in Deep Eutectic Solvents Based on 3-Amino-1-Propanol and Tetraalkylammonium Salts at Low Pressure
PublicationDeep eutectic solvents (DESs) became an object of a great interest as an alternative to ionic liquids (ILs) and commonly used in CO2 capture amine solutions. In the present study, five different DESs based on 3-amino-1-propanol as physical-chemical CO2 absorbents were used. The composition was chosen in order to estimate the effects of hydrogen bond acceptor:hydrogen bond donor (HBA:HBD) molar ratio, anion type and length of alkyl...
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Green monoterpenes based deep eutectic solvents for effective BTEX absorption from biogas
PublicationThe combustion of biogas which contains significant amounts of monoaromatic hydrocarbons, i.e. benzene, ethylbenzene, toluene, and xylene (BTEX) can cause many technological, environmental, and health problems. Therefore, in these studies, a new physical absorption method based on deep eutectic solvents (DES) consisting of monoterpenes and carboxylic acids was developed for BTEX removal. A total of 39 DES were synthesized, of which...
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Thermodynamics aspects of interactions between acridine derivatives and DNA
PublicationDNA is a molecular target for many anticancer and antiviral drugs. Therefore, a clear understanding of the interaction of small molecules with DNA is important in the rational design of ligands that can bind to DNA with high affinity and selectivity. There are several methods to investigate interactions between drug and DNA. Some of them measure changing into DNA structures, such as lengthening and untwisting of helix of DNA. Other...
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Non-ergodic fragmentation upon collision-induced activation of cysteine–water cluster cations
PublicationCysteine–water cluster cations Cys(H2O)3,6 + and Cys(H2O)3,6H+ are assembled in He droplets and probed by tandem mass spectrometry with collision-induced activation. Benchmark experimental data for this biologically important system are complemented with theory to elucidate the details of the collisioninduced activation process. Experimental energy thresholds for successive release of water are compared to water dissociation energies...
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Fusion-based Representation Learning Model for Multimode User-generated Social Network Content
PublicationAs mobile networks and APPs are developed, user-generated content (UGC), which includes multi-source heterogeneous data like user reviews, tags, scores, images, and videos, has become an essential basis for improving the quality of personalized services. Due to the multi-source heterogeneous nature of the data, big data fusion offers both promise and drawbacks. With the rise of mobile networks and applications, UGC, which includes...
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Deep eutectic solvent-based shaking-assisted extraction for determination of bioactive compounds from Norway spruce roots
PublicationPolyphenolic compounds play an essential role in plant growth, reproduction, and defense mechanisms against pathogens and environmental stresses. Extracting these compounds is the initial step in assessing phytochemical changes, where the choice of extraction method significantly influences the extracted analytes. However, due to environmental factors, analyzing numerous samples is necessary for statistically significant results,...
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Predicting sulfanilamide solubility in the binary mixtures using a reference solvent approach
PublicationBackground. Solubility is a fundamental physicochemical property of active pharmaceutical ingredients. The optimization of a dissolution medium aims not only to increase solubility and other aspects are to be included such as environmental impact, toxicity degree, availability, and costs. Obtaining comprehensive...
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Texture or Linker? Competitive Patterning of Receptor Assembly toward Ultra-Sensitive Impedimetric Detection of Viral Species at Gold-Nanotextured Titanium Surfaces
PublicationIn this work, we study the electrodes with a periodic matrix of gold particles pattered by titanium dimples and modified by 3-mercaptopropionic acid (MPA) followed by CD147 receptor grafting for specific impedimetric detection of SARS-CoV-2 viral spike proteins. The synergistic DFT and MM/MD modeling revealed that MPA adsorption geometries on the Au–Ti surface have preferential and stronger binding patterns through the carboxyl...
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The Development of a Combined Method to Quickly Assess Ship Speed and Fuel Consumption at Different Powertrain Load and Sea Conditions
PublicationDecision support systems (DSS) recently have been increasingly in use during ships operation. They require realistic input data regarding different aspects of navigation. To address the optimal weather routing of a ship, which is one of the most promising field of DSS application, it is necessary to accurately predict an actually attainable speed of a ship and corresponding fuel consumption at given loading conditions and predicted...
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Buried Object Characterization Using Ground Penetrating Radar Assisted by Data-Driven Surrogate-Models
PublicationThis work addresses artificial-intelligence-based buried object characterization using 3-D full-wave electromagnetic simulations of a ground penetrating radar (GPR). The task is to characterize cylindrical shape, perfectly electric conductor (PEC) object buried in various dispersive soil media, and in different positions. The main contributions of this work are (i) development of a fast and accurate data driven surrogate modeling...
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Vacuum ultraviolet photoionization and ionic fragmentation of the isoxazole molecules
PublicationThe photofragmentation of the isoxazole molecules producing ionized atomic and molecular fragments was investigated in the photon energy range of 9e32 eV, using synchrotron radiation excitation combined with ion time-of-flight spectrometry. Twenty-one well resolved cations were identified in the mass spectra of the isoxazole, and their appearance energies were determined. The yield curves of these cations were obtained in the photon...
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Low-energy positron scattering from gas-phase benzene
PublicationIn this paper we are presenting calculations of the elastic cross section of positrons with gas-phase benzene for the energy range from 0.25 eV to 9.0 eV. The calculations are done with the molecular R-matrix method for positron-scattering from poly-atomic molecules using a scaling factor to scale the electron-positron interaction. The scaling factor influences the position of the poles of the R-matrix. We adjust the scaling factor...
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Antioxidant Interactions between Major Phenolic Compounds Found in 'Ataulfo' Mango Pulp: Chlorogenic, Gallic, Protocatechuic and Vanillic Acids
PublicationPhenolic compounds are known to have antioxidant capacity; however, there is little information about molecular interactions between particular phenolics found in fruits at different developmental stages. Therefore, the total antioxidant capacity of the phenolic compounds of a fruit may not correspond to the sum of individual antioxidant capacity given by antioxidants from that tissue. In this study, individual antioxidant capacity...
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Anatomy of noise in quantitative biological Raman spectroscopy
PublicationRaman spectroscopy is a fundamental form of molecular spectroscopy that is widely used to investigate structures and properties of molecules using their vibrational transitions. It relies on inelastic scattering of monochromatic laser light irradiating the specimen. After appropriate filtering the scattered light is dispersed onto a detector to determine the shift from the excitation wavelength, which appears in the form of...
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Magnetic superhydrophobic melamine sponges for crude oil removal from water
PublicationThis paper proposes the preparation of a new sorbent material based on melamine sponges (MS) with superhydrophobic, superoleophilic, and magnetic properties. This study involved impregnating the surface of commercially available MS with eco-friendly deep eutectic solvents (DES) and Fe3O4 nanoparticles. The DES selection was based on the screening of 105 eutectic mixtures using COSMO-RS modeling. Other parameters affecting the efficiency...
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Automatic Rhythm Retrieval from Musical Files
PublicationThis paper presents a comparison of the effectiveness of two computational intelligence approaches applied to the task of retrieving rhythmic structure from musical files. The method proposed by the authors of this paper generates rhythmic levels first, and then uses these levels to compose rhythmic hypotheses. Three phases: creating periods, creating simplified hypotheses and creating full hypotheses are examined within this study....
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Deep Features Class Activation Map for Thermal Face Detection and Tracking
PublicationRecently, capabilities of many computer vision tasks have significantly improved due to advances in Convolutional Neural Networks. In our research, we demonstrate that it can be also used for face detection from low resolution thermal images, acquired with a portable camera. The physical size of the camera used in our research allows for embedding it in a wearable device or indoor remote monitoring solution for elderly and disabled...
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Early warning models against bankruptcy risk for Central European and Latin American enterprises
PublicationThis article is devoted to the issue of forecasting the bankruptcy risk of enterprises in Latin America and Central Europe. The author has used statistical and soft computing methods to program the prediction models. It compares the effectiveness of twelve different early warningmodels for forecasting the bankruptcy risk of companies. In the research conducted, the author used data on 185 companies listed on the Warsaw Stock Exchange...
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Investigating Feature Spaces for Isolated Word Recognition
PublicationThe study addresses the issues related to the appropriateness of a two-dimensional representation of speech signal for speech recognition tasks based on deep learning techniques. The approach combines Convolutional Neural Networks (CNNs) and time-frequency signal representation converted to the investigated feature spaces. In particular, waveforms and fractal dimension features of the signal were chosen for the time domain, and...
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Data Acquisition and Processing for GeoAI Models to Support Sustainable Agricultural Practices
PublicationThere are growing opportunities to leverage new technologies and data sources to address global problems related to sustainability, climate change, and biodiversity loss. The emerging discipline of GeoAI resulting from the convergence of AI and Geospatial science (Geo-AI) is enabling the possibility to harness the increasingly available open Earth Observation data collected from different constellations of satellites and sensors...
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COVID-19 severity forecast based on machine learning and complete blood count data
PublicationProper triage of COVID-19 patients is a key factor in eective case management, especially with limited and insucient resources. In this paper, we propose a machine-aided diagnostic system to predict how badly a patient with COVID-19 will develop disease. The prognosis of this type is based on the parameters of commonly used complete blood count tests, which makes it possible to obtain data from a wide range of patients.We chose...
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COVID-19 severity forecast based on machine learning and complete blood count data
PublicationProper triage of COVID-19 patients is a key factor in eective case management, especially with limited and insucient resources. In this paper, we propose a machine-aided diagnostic system to predict how badly a patient with COVID-19 will develop disease. The prognosis of this type is based on the parameters of commonly used complete blood count tests, which makes it possible to obtain data from a wide range of patients.We chose...
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Novel Biomass-Based Polymers: Synthesis, Characterization, and Application
PublicationA wide range of polymers were prepared from biomass-derivatives, using different polymerization mechanisms. Well-defined, fully hydroxy-functional polyesters based on aliphatic diols were synthesized, using either conventional metal-based catalysts or the organic superbase 1,5,7-triazabicyclododecene (TBD). Unsaturated polyesters were also made, offering additional functionality to these biobased resins. Metal-catalyzed or enzymatic...
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Underground Water Level Prediction in Remote Sensing Images Using Improved Hydro Index Value with Ensemble Classifier
PublicationThe economic sustainability of aquifers across the world relies on accurate and rapid estimates of groundwater storage changes, but this becomes difficult due to the absence of insitu groundwater surveys in most areas. By closing the water balance, hydrologic remote sensing measures offer a possible method for quantifying changes in groundwater storage. However, it is uncertain to what extent remote sensing data can provide an...
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Optimized Deep Learning Model for Flood Detection Using Satellite Images
PublicationThe increasing amount of rain produces a number of issues in Kerala, particularly in urban regions where the drainage system is frequently unable to handle a significant amount of water in such a short duration. Meanwhile, standard flood detection results are inaccurate for complex phenomena and cannot handle enormous quantities of data. In order to overcome those drawbacks and enhance the outcomes of conventional flood detection...
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Applicability of phenolic acids as effective enhancers of cocrystals solubility of methylxanthines
PublicationApplicability of phenolic acids as potential cocrystal formers for methylxanthine derivatives was analyzed both in terms of cocrystallization probabilities and solubility advantage. The cocrystal formation abilities were evaluated using mixing enthalpy estimated within the conductor like screening model for real solvents (COSMO-RS) framework. The solubility improvement of potential cocrystals was estimated by formulation of the...
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Quest for the Molecular Basis of Improved Selective Toxicity of All-Trans Isomers of Aromatic Heptaene Macrolide Antifungal Antibiotics
PublicationThree aromatic heptaene macrolide antifungal antibiotics, Candicidin D, Partricin A (Gedamycin) and Partricin B (Vacidin) were subjected to controlled cis-trans to all trans photochemical isomerization. The obtained all-trans isomers demonstrated substantially improved in vitro selective toxicity in the Candida albicans cells: human erythrocytes model. This effect was mainly due to the diminished hemotoxicity. The molecular modeling...