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Wyniki wyszukiwania dla: MOLECULAR MODELING,MOLECULES,NEURAL NETWORKS,SOLVENTS,VISCOSITY
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Solubility of Carbon Dioxide in Deep Eutectic Solvents Based on 3-Amino-1-Propanol and Tetraalkylammonium Salts at Low Pressure
PublikacjaDeep 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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Thermodynamics aspects of interactions between acridine derivatives and DNA
PublikacjaDNA 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
PublikacjaCysteine–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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Deep eutectic solvent-based shaking-assisted extraction for determination of bioactive compounds from Norway spruce roots
PublikacjaPolyphenolic 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
PublikacjaBackground. 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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Fusion-based Representation Learning Model for Multimode User-generated Social Network Content
PublikacjaAs 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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Buried Object Characterization Using Ground Penetrating Radar Assisted by Data-Driven Surrogate-Models
PublikacjaThis 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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The Development of a Combined Method to Quickly Assess Ship Speed and Fuel Consumption at Different Powertrain Load and Sea Conditions
PublikacjaDecision 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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Texture or Linker? Competitive Patterning of Receptor Assembly toward Ultra-Sensitive Impedimetric Detection of Viral Species at Gold-Nanotextured Titanium Surfaces
PublikacjaIn 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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Anatomy of noise in quantitative biological Raman spectroscopy
PublikacjaRaman 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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Antioxidant Interactions between Major Phenolic Compounds Found in 'Ataulfo' Mango Pulp: Chlorogenic, Gallic, Protocatechuic and Vanillic Acids
PublikacjaPhenolic 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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Low-energy positron scattering from gas-phase benzene
PublikacjaIn 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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Vacuum ultraviolet photoionization and ionic fragmentation of the isoxazole molecules
PublikacjaThe 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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Magnetic superhydrophobic melamine sponges for crude oil removal from water
PublikacjaThis 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
PublikacjaThis 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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Early warning models against bankruptcy risk for Central European and Latin American enterprises
PublikacjaThis 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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COVID-19 severity forecast based on machine learning and complete blood count data
PublikacjaProper 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
PublikacjaProper 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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Deep Features Class Activation Map for Thermal Face Detection and Tracking
PublikacjaRecently, 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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Investigating Feature Spaces for Isolated Word Recognition
PublikacjaThe 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
PublikacjaThere 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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Novel Biomass-Based Polymers: Synthesis, Characterization, and Application
PublikacjaA 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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Optimized Deep Learning Model for Flood Detection Using Satellite Images
PublikacjaThe 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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Underground Water Level Prediction in Remote Sensing Images Using Improved Hydro Index Value with Ensemble Classifier
PublikacjaThe 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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Applicability of phenolic acids as effective enhancers of cocrystals solubility of methylxanthines
PublikacjaApplicability 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
PublikacjaThree 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...
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On-line Search in Two-Dimensional Environment
PublikacjaWe consider the following on-line pursuit-evasion problem. A team of mobile agents called searchers starts at an arbitrary node of an unknown network. Their goal is to execute a search strategy that guarantees capturing a fast and invisible intruder regardless of its movements using as few searchers as possible. As a way of modeling two-dimensional shapes, we restrict our attention to networks that are embedded into partial grids:...
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A Perspective on Fast-SPICE Simulation Technology
PublikacjaThis chapter presents an introduction to the area of accelerated transistor-level (‘fast-SPICE’) simulation for automated verification and characterization of integrated circuits (ICs) from technologist’s perspective. It starts with outlining goals, expectations and typical usage models for fast-SPICE simulators, stressing how they differ from regular SPICE tools. It continues with presenting and classifying core technologies typically...
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Extraction pathways and purification strategies towards carminic acid as natural-based food colorant: A comprehensive review
PublikacjaAs a current trend of fabricating healthier products, food manufacturing companies seek for natural-based food colorant aiming to replace the synthetic ones, which apart from meeting sensorial and organoleptic aspects, they can also act as health promoters offering additional added value. Carminic acid is a natural based food colorant typically found in several insect taxa. However, there are current approaches which pursue the...
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Hydration of N-Hydroxyurea from Ab Initio Molecular Dynamics Simulations
PublikacjaN-Hydroxyurea (HU) is an important chemotherapeutic agent used as a first-line treatment in conditions such as sickle cell disease and β-thalassemia, among others. To date, its properties as a hydrated molecule in the blood plasma or cytoplasm are dramatically understudied, although they may be crucial to the binding of HU to the radical catalytic site of ribonucleotide reductase, its molecular target. The purpose of this work...
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Dominant Pathways of Adenosyl Radical-Induced DNA Damage Revealed by QM/MM Metadynamics
PublikacjaBrominated nucleobases sensitize double stranded DNA to hydrated electrons, one of the dominant genotoxic species produced in hypoxic cancer cells during radiotherapy. Such radiosensitizers can therefore be administered locally to enhance treatment efficiency within the solid tumor while protecting the neighboring tissue. When a solvated electron attaches to 8-bromoadenosine, a potential sensitizer, the dissociation of bromide...
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Dynamic coloring of graphs
PublikacjaDynamics is an inherent feature of many real life systems so it is natural to define and investigate the properties of models that reflect their dynamic nature. Dynamic graph colorings can be naturally applied in system modeling, e.g. for scheduling threads of parallel programs, time sharing in wireless networks, session scheduling in high-speed LAN's, channel assignment in WDM optical networks as well as traffic scheduling. In...
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Unusual Influence of Fluorinated Anions on the Stretching Vibrations of Liquid Water
PublikacjaInfrared (IR) spectroscopy is a commonly used and invaluable tool in the studies of solvation phenomena in aqueous solutions. Concurrently, ab initio molecular dynamics (AIMD) simulations deliver the solvation shell picture at a molecular detail level and allow for a consistent decomposition of the theoretical IR spectrum into underlying spatial correlations. Here, we demonstrate how the novel spectral decomposition techniques...
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A Highly Selective Biosensor Based on Peptide Directly Derived from the HarmOBP7 Aldehyde Binding Site
PublikacjaThis paper presents the results of research on determining the optimal length of a peptide chain to eectively bind octanal molecules. Peptides that map the aldehyde binding site in HarmOBP7 were immobilized on piezoelectric transducers. Based on computational studies, four Odorant Binding Protein-derived Peptides (OBPPs) with dierent sequences were selected. Molecular modelling results of ligand docking with selected peptides were...
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Targeting Spike‐ACE2 Interface of SARS‐CoV‐2 and its Omicron Variant: A Comparative Screening of Potential Inhibitors for Existing and Anticipating Variants Using Molecular Modelling Approach
PublikacjaThe recent COVID pandemic has shown major impact on public health and economic crisis. Despite the development of many vaccines and drugs against the severe acute respiratory syndrome (SARS) coronavirus 2, the pandemic still persists. The continued spread of the virus is largely driven by the emergence of viral variants such as α, β, γ, delta, epsilon spike, omicron and its subvariants (BA.1,2,3) which can evade the current vaccines...
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Effect of Acetylation and Beta‐Amylase Treatment on Complexation of Debranched Starch with Naringenin
PublikacjaStarch inclusion complexation has been shown to improve solubility of water insoluble molecules. Potato starch and Hylon VII are acetylated at two levels and then debranched alone or combined with β‐amylase hydrolysis, and its complexes with naringenin are prepared in aqueous conditions and characterized in this study. Both soluble and insoluble complexes are formed with the soluble complex present in the supernatant and the insoluble...
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Studies on applicability of new solid-phase microextraction fibers for the selective extraction and determination of short - chain monocarboksylic acids
PublikacjaShort-chain monocarobxylic acids, sometimes referred to as volatile fatty acids (VFA), are a group of low molecular weight alkyl monocarboxylic acids that are widely distributed within the environment. These molecules contain any from 2 to 8 carbon atoms and originate from the anaerobic biodegradation of organic matter such as carbohydrates, proteins, and fats. These compounds are commonly found in the effluents from animal farming,...
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Aggregation of imidazoacridinones - spectroscopic and microcalorimetric approach
PublikacjaImidazoacridinones (IA) belong to a group of polycyclic heteroaromatic antitumor compounds. IA create the aggregated form in water solution. Self-association of substances is a very important phenomenon in many fields of applied chemistry. It is also fundamental model reaction of many kinds of molecular interactions such as the micelle formation of amphiphilic substances and the binding of small organic molecules to macromolecules....
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Silica In Silico: A Molecular Dynamics Characterization of the Early Stages of Protein Embedding for Atom Probe Tomography
PublikacjaA novel procedure for the application of atom probe tomography (APT) to the structural analysis of biological systems, has been recently proposed, whereby the specimen is embedded by a silica matrix and ablated by a pulsed laser source. Such a technique, requires that the silica primer be properly inert and bio-compatible, keeping the native structural features of the system at hand, while condensing into an amorphous, glass-like...
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L1 Cell Adhesion Molecule Overexpression Down Regulates Phosphacan and Up Regulates Structural Plasticity-Related Genes Rostral and Caudal to the Complete Spinal Cord Transection
PublikacjaL1 cell adhesion molecule (L1CAM) supports spinal cord cellular milieu after contusion and compression lesions, contributing to neuroprotection, promoting axonal outgrowth, and reducing outgrowth-inhibitory molecules in lesion proximity. We extended investigations into L1CAM molecular targets and explored long-distance effects of L1CAM rostral and caudal to complete spinal cord transection (SCT) in...
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Autonomous pick-and-place system based on multiple 3Dsensors and deep learning
PublikacjaGrasping objects and manipulating them is the main way the robot interacts with its environment. However, for robots to operate in a dynamic environment, a system for determining the gripping position for objects in the scene is also required. For this purpose, neural networks segmenting the point cloud are usually applied. However, training such networks is very complex and their results are unsatisfactory. Therefore, we propose...
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Autonomous Perception and Grasp Generation Based on Multiple 3D Sensors and Deep Learning
PublikacjaGrasping objects and manipulating them is the main way the robot interacts with its environment. However, for robots to operate in a dynamic environment, a system for determining the gripping position for objects in the scene is also required. For this purpose, neural networks segmenting the point cloud are usually applied. However, training such networks is very complex and their results are unsatisfactory. Therefore, we propose...
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Playback detection using machine learning with spectrogram features approach
PublikacjaThis paper presents 2D image processing approach to playback detection in automatic speaker verification (ASV) systems using spectrograms as speech signal representation. Three feature extraction and classification methods: histograms of oriented gradients (HOG) with support vector machines (SVM), HAAR wavelets with AdaBoost classifier and deep convolutional neural networks (CNN) were compared on different data partitions in respect...
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Performance and Energy Aware Training of a Deep Neural Network in a Multi-GPU Environment with Power Capping
PublikacjaIn this paper we demonstrate that it is possible to obtain considerable improvement of performance and energy aware metrics for training of deep neural networks using a modern parallel multi-GPU system, by enforcing selected, non-default power caps on the GPUs. We measure the power and energy consumption of the whole node using a professional, certified hardware power meter. For a high performance workstation with 8 GPUs, we were...
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MobileNet family tailored for Raspberry Pi
PublikacjaWith the advances in systems-on-a-chip technologies, there is a growing demand to deploy intelligent vision systems on low-cost microcomputers. To address this challenge, much of the recent research has focused on reducing the model size and computational complexity of contemporary convolutional neural networks (CNNs). The state-of-the-art lightweight CNN is MobileNetV3. However, it was designed to achieve a good trade-off between...
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How to Sort Them? A Network for LEGO Bricks Classification
PublikacjaLEGO bricks are highly popular due to the ability to build almost any type of creation. This is possible thanks to availability of multiple shapes and colors of the bricks. For the smooth build process the bricks need to properly sorted and arranged. In our work we aim at creating an automated LEGO bricks sorter. With over 3700 different LEGO parts bricks classification has to be done with deep neural networks. The question arises...
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Performance tuning of chitosan-based membranes by protonated 2-Pyrrolidone-5-carboxylic acid-sulfolane DES for effective water/ethanol separation by pervaporation
PublikacjaToday, the applicability of deep eutectic solvents (DES) in various fields, including membrane science and technology, is extensively investigated. In pioneering works, we have implemented different DES as a component of chitosan (CS)-based flat membranes for pervaporation (PV) separation. Herein, we present a new protonated (by sulphuric acid) 2-Pyrrolidone-5-carboxylic acid: sulfolane DES, as a green additive for its chemical...
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On the Possibility of the Amphotericin B-Sterol Complex Formation in Cholesterol- and Ergosterol-Containing Lipid Bilayers: A Molecular Dynamics Study
PublikacjaAmphotericin B (AmB) is a well-known membrane-active antibiotic that has been used to treat systemicfungal infections for more than 45 years. Therapeutic application of AmB is based on the fact that it is moreactive against ergosterol-containing membranes of fungal cells than against mammalian membranes withcholesterol. In this paper, we examine the hypothesis according to which the selectivity of the AmB's membraneaction originates...
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BETWEEN IDEA AND INTERPRETATION - DESIGN PROCESS AUGMENTATION
PublikacjaThe following paper investigates the idea of reducing the human digital intervention to a minimum during the advanced design process. Augmenting the outcome attributes beyond the designer's capabilities by computational design methods, data collection, data computing and digital fabrication, altogether imitating the human design process. The primary technical goal of the research was verification of restrictions and abilities used...
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Prediction of maximum tensile stress in plain-weave composite laminates with interacting holes via stacked machine learning algorithms: A comparative study
PublikacjaPlain weave composite is a long-lasting type of fabric composite that is stable enough when being handled. Open-hole composites have been widely used in industry, though they have weak structural performance and complex design processes. An extensive number of material/geometry parameters have been utilized for designing these composites, thereby an efficient computational tool is essential for that purpose. Different Machine Learning...