Search results for: MOLECULAR MODELING,MOLECULES,NEURAL NETWORKS,SOLVENTS,VISCOSITY
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Materials science. Quantum particle approach. 2022.
e-Learning Coursesquantum methods for materials and molecular modeling.
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Material Science Quantum Particle Approach 2021
e-Learning Coursesquantum methods for materials and molecular modeling.
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Exploiting the S4–S5 Specificity of Human Neutrophil Proteinase 3 to Improve the Potency of Peptidyl Di(chlorophenyl)-phosphonate Ester Inhibitors: A Kinetic and Molecular Modeling Analysis
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The Ellenbogen's "Matter as Software" Concept for Quantum Computer Implementation: II Bonding Between the C60 and X@C60 Molecules as Available Molecular Building Blocks (MBBs) for Tip-Based Nanofabrication (TBN) of Quantum Computing Devices
PublicationThe binding energy, BE of the X@C60-X@C60 homodimer and the X@C60-Y@C60 heterodimer resulting from the bond formation between the occupied X@C60 MBB and the C60 molecule was studied by means of semiempirical PM7 calculations, where X and Y denote atoms from H to Bi, excluding Tc and lanthanides. All possible combinations of N = 68 guest atoms were considered, which resulted in K = 2346 of different calculated dimers of (X@C60-Y@C60)...
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Deep Learning Basics 2023/24
e-Learning CoursesA course about the basics of deep learning intended for students of Computer Science. It includes an introduction to supervised machine learning, the architecture of basic artificial neural networks and their training algorithms, as well as more advanced architectures (convolutional networks, recurrent networks, transformers) and regularization and optimization techniques.
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Australian Conference on Neural Networks
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International Symposium on Neural Networks
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World Congress on Neural Networks
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Piotr Szczuko dr hab. inż.
PeoplePiotr Szczuko received his M.Sc. degree in 2002. His thesis was dedicated to examination of correlation phenomena between perception of sound and vision for surround sound and digital image. He finished Ph.D. studies in 2007 and one year later completed a dissertation "Application of Fuzzy Rules in Computer Character Animation" that received award of Prime Minister of Poland. His interests include: processing of audio and video, computer...
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Zdzisław Kowalczuk prof. dr hab. inż.
PeopleZdzislaw Kowalczuk received his M.Sc. degree in 1978 and Ph.D. degree in 1986, both in Automatic Control from Technical University of Gdańsk (TUG), Gdańsk, Poland. In 1993 he received his D.Sc. degree (Dr Habilitus) in Automatic Control from Silesian Technical University, Gliwice, Poland, and the title of Professor from the President of Poland in 2003. Since 1978 he has been with Faculty of Electronics, Telecommunications and Informatics...
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Solubility Characteristics of Acetaminophen and Phenacetin in Binary Mixtures of Aqueous Organic Solvents: Experimental and Deep Machine Learning Screening of Green Dissolution Media
PublicationThe solubility of active pharmaceutical ingredients is a mandatory physicochemical characteristic in pharmaceutical practice. However, the number of potential solvents and their mixtures prevents direct measurements of all possible combinations for finding environmentally friendly, operational and cost-effective solubilizers. That is why support from theoretical screening seems to be valuable. Here, a collection of acetaminophen...
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Neurocontrolled Car Speed System
PublicationThe features of the synthesis of neural controllers for the car speed control system are considered in this article. The task of synthesis is to determine the weight coefficients of neural networks that provide the implementation of proportional and proportional-integralderivative control laws. The synthesis of controllers is based on an approach that uses a reversed model of the standard. A model of the car speed control system with...
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Computational modeling of molecularly imprinted polymers as a green approach to the development of novel analytical sorbents
PublicationThe development of novel molecularly imprinted polymers (MIP) sorbents for specific chemical compounds require a lot of tedious and time-consuming laboratory work. Significant quantities of solvents and reagents are consumed in the course of the verification of appropriate configurations of polymerization reagents. Implementation of molecular modeling in the MIP sorbent development process appears to provide a solution to this...
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Searching for Solvents with an Increased Carbon Dioxide Solubility Using Multivariate Statistics
PublicationIonic liquids (ILs) are used in various fields of chemistry. One of them is CO2 capture, a process that is quite well described. The solubility of CO2 in ILs can be used as a model to investigate gas absorption processes. The aim is to find the relationships between the solubility of CO2 and other variables—physicochemical properties and parameters related to greenness. In this study, 12 variables are used to describe a dataset...
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Artificial Neural Networks in Engineering Conference
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European Symposium on Artificial Neural Networks
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IEEE International Conference on Neural Networks
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International Conference on Artificial Neural Networks
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Neural Approximators for Variable-Order Fractional Calculus Operators (VO-FC)
PublicationThe paper presents research on the approximation of variable-order fractional operators by recurrent neural networks. The research focuses on two basic variable-order fractional operators, i.e., integrator and differentiator. The study includes variations of the order of each fractional operator. The recurrent neural network architecture based on GRU (Gated Recurrent Unit) cells functioned as a neural approximation for selected...
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Andrzej Stateczny prof. dr hab. inż.
PeopleProf. Dr. Andrzej Stateczny is a Professor of Gdansk Technical University Poland and President of Marine Technology Ltd. His research interests are mainly centered on navigation, hydrography and geoinformatics. Current RF research activities include radar navigation, comparative navigation, hydrography, artificial intelligence methods focused on image processing and multisensory data fusion. He has been the Principal Investigator...
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Polyacrylamide substrate viscosity impact on temozolomide activity in glioblastoma cells by flow cytometry and rheological measurements
Open Research DataDataset includes raw data on cell lines LN-229 and LN-18 treated with temozolomide measured by flow cytometry, rheometry and cell projections. It also includes calculations necessary for creation of figures and conclusions based on those figures in the publication titiled: "Substrate viscosity impairs temozolomide-mediated inhibition of glioblastoma...
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Experimental and Theoretical Insights into the Intermolecular Interactions in Saturated Systems of Dapsone in Conventional and Deep Eutectic Solvents
PublicationSolubility is not only a crucial physicochemical property for laboratory practice but also provides valuable insight into the mechanism of saturated system organization, as a measure of the interplay between various intermolecular interactions. The importance of these data cannot be overstated, particularly when dealing with active pharmaceutical ingredients (APIs), such as dapsone. It is a commonly used anti-inflammatory and...
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Analytical data on molecular umbrella: cispentacin and molecular umbrella: fluorescent probe conjugates
Open Research DataAnalytical data (NMR, MS, FTIR) for nine conjugates of molecular umbrella with cispentacin, Lys(Mca) or Nap-NH2. The conjugates have been rationally designed as potential antifungal agents. 1H NMR and 13C NMR spectra were obtained at 500 MHz Varian Unity Plus spectrometer and the deuterated solvents were used as internal locks. High-resolution mass...
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Transport properties of aqueous ionic liquid microemulsions: influence of the anion type and presence of the cosurfactant
PublicationTransport properties, viz. specific conductivity, dynamic viscosity and apparent diffusion coefficients, were measured as a function of water content in aqueous ionic liquid microemulsions containing 1-butyl-3- methylimidazolium hexafluorophosphate, [BMIM][PF6] and bis(trifluoromethanesulphonyl)imide, [BMIM][Tf2N], stabilized by the nonionic surfactant TX-100, or its mixture with a cosurfactant, i.e. butanol. The investigation covered...
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Experimental and Theoretical Screening for Green Solvents Improving Sulfamethizole Solubility
PublicationSolubility enhancement of poorly soluble active pharmaceutical ingredients is of crucial importance for drug development and processing. Extensive experimental screening is limited due to the vast number of potential solvent combinations. Hence, theoretical models can offer valuable hints for guiding experiments aimed at providing solubility data. In this paper, we explore the possibility of applying quantum-chemistry-derived...
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IEEE International Joint Conference on Neural Networks
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Conference on Artificial Neural Networks and Expert systems
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International Conference on Engineering Applications of Neural Networks
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Solvent Screening for Solubility Enhancement of Theophylline in Neat, Binary and Ternary NADES Solvents: New Measurements and Ensemble Machine Learning
PublicationTheophylline, a typical representative of active pharmaceutical ingredients, was selected to study the characteristics of experimental and theoretical solubility measured at 25 °C in a broad range of solvents, including neat, binary mixtures and ternary natural deep eutectics (NADES) prepared with choline chloride, polyols and water. There was a strong synergistic effect of organic solvents mixed with water, and among the experimentally...
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Thermophysical study of the binary mixtures of triethyl phosphate with N-methylformamide, N,N-dimethylformamide and N,N-dimethylacetamide – Experimental and theoretical approach
PublicationDensities at (293.15, 298.15, 303.15 and 308.15) K, and viscosities and ultrasonic velocities at 298.15 K of binary liquid mixtures of triethyl phosphate with N-methylformamide, N,N-dimethylformamide and N,N-dimethylacetamide have been measured over the entire range of composition at p = 0.1 MPa. From the experimental data, values of excess molar volume, excess isentropic compressibility, viscosity deviation and excess Gibbs energy...
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Determination of changes in viscosity of chitosan solutions depending on shear rate.
Open Research DataThe rheological characteristics of chitosan solutions were based on viscosity measurements using a Brookfield viscometer, using LV SC4 - 25 spindles and shear rates from 4 to 53 s-1 (Fig. 1). Chitosan solutions with different molecular weights (low, medium and high) were prepared in concentrations from 1.5 to 3.0% in 0.5M acetic acid. The data allowed...
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Chemometrics for Selection, Prediction, and Classification of Sustainable Solutions for Green Chemistry—A Review
PublicationIn this review, we present the applications of chemometric techniques for green and sustainable chemistry. The techniques, such as cluster analysis, principal component analysis, artificial neural networks, and multivariate ranking techniques, are applied for dealing with missing data, grouping or classification purposes, selection of green material, or processes. The areas of application are mainly finding sustainable solutions...
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A dipole-driven path for electron and positron attachments to gas-phase uracil and pyrimidine molecules: a quantum scattering analysis
PublicationElectron and positron scattering processes in the gas-phase are analysed for uracil and pyrimidine molecules using a multichannel quantum approach at energies close to threshold. The special effects on the scattering dynamics induced by the large dipole moments in both molecules on the spatial features of the continuum leptonic wavefunctions are here linked to the possible bound states of the Rydberg-like molecular anions or ‘positroned’...
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Novel 2-(2-arylmethylthio-4-chloro-5-methylbenzenesulfonyl)-1-(1,3,5-triazin-2-ylamino)guanidine derivatives: Inhibition of human carbonic anhydrase cytosolic isozymes I and II and the transmembrane tumor-associated isozymes IX and XII, anticancer activity, and molecular modeling studies
PublicationA series of novel 2-(2-arylmethylthio-4-chloro-5-methylbenzenesulfonyl)-1-(6-substituted-4-chloro-1,3,5-triazin-2-ylamino)guanidine derivatives 9–20 have been synthesized by substitution of chlorine atom at the 1,3,5-triazine ring in compounds 5–8 with 3- or 4-aminobenzenesulfonamide and 4-(aminomethyl)benzenesulfonamide hydrochloride. All the synthesized compounds were evaluated for their inhibitory activity toward hCA I, II,...
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International Conference on Artificial Neural Networks and Genetic Algorithms
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International Work-Conference on Artificial and Natural Neural Networks
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IEEE International Workshop on Neural Networks for Signal Processing
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Application of gas chromatographic data and 2D molecular descriptors for accurate global mobility potential prediction
PublicationMobility is a key feature affecting the environmental fate, which is of particular importance in the case of persistent organic pollutants (POPs) and emerging pollutants (EPs). In this study, the global mobility classification artificial neural networks-based models employing GC retention times (RT) and 2D molecular descriptors were constructed and validated. The high usability of RT was confirmed based on the feature selection...
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Enzymatic cross-linking of β-lactoglobulin in solution and at air–water interface: Structural constraints
PublicationEffective and controlled use of cross-linking enzymes in structure engineering of food systems depends on characterization of the favorable conditions for enzyme-substrate complex and the limiting factors for the desired modification. In this respect, we analyzed the susceptibility of bovine β-lactoglobulin (BLG) to enzymatic cross-linking by Trichoderma reesei tyrosinase (TrTyr) and transglutaminase (TG). Changes in BLG molecular...
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A Novel Method of Endotoxins Removal from Chitosan Hydrogel as a Potential Bioink Component Obtained by CO2 Saturation
PublicationThe article presents a new approach in the purification of chitosan (CS) hydrogel in order to remove a significant amount of endotoxins without changing its molecular weight and viscosity. Two variants of the method used to purify CS hydrogels from endotoxins were investigated using the PyroGene rFC Enzymatic Cascade assay kit. The effect of the CS purification method was assessed in terms of changes in the dynamic viscosity of...
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Marek Biziuk prof. dr hab. inż.
PeopleCURRICULUM VITAE Marek BIZIUK Born 1947 MSc 1969 GUT PhD 1977 GUT DSc 1994 GUT Professor 2001 Membership of scientific society - Gdansk Scientific Society - Romanian Society of Analytical Chemistry - Engineers and Techniques of...
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Weakly Hydrated Solute of Mixed Hydrophobic–Hydrophilic Nature
PublicationInfrared (IR) spectroscopy is a commonly used and invaluable tool in studies of solvation phenomena in aqueous solutions. Concurrently, density functional theory calculations and ab initio molecular dynamics simulations deliver the solvation shell picture at the molecular detail level. The mentioned techniques allowed us to gain insights into the structure and energy of the hydrogen bonding network of water molecules around methylsulfonylmethane...
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Neural Network Subgraphs Correlation with Trained Model Accuracy
PublicationNeural Architecture Search (NAS) is a computationally demanding process of finding optimal neural network architecture for a given task. Conceptually, NAS comprises applying a search strategy on a predefined search space accompanied by a performance evaluation method. The design of search space alone is expected to substantially impact NAS efficiency. We consider neural networks as graphs and find a correlation between the presence...
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Fuzzy Divisive Hierarchical Clustering of Solvents According to Their Experimentally and Theoretically Predicted Descriptors
PublicationThe present study describes a simple procedure to separate into patterns of similarity a large group of solvents, 259 in total, presented by 15 specific descriptors (experimentally found and theoretically predicted physicochemical parameters). Solvent data is usually characterized by its high variability, dierent molecular symmetry, and spatial orientation. Methods of chemometrics can usefully be used to extract and explore accurately...
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Topical delivery of pharmaceutical and cosmetic macromolecules using microemulsion systems
PublicationMicroemulsions are transparent, thermodynamically stable colloidal systems. Over the recent years, they have been increasingly investigated due to their potential as skin delivery vehicles for a wide range of drug molecules. The nanoscale particle size and the specificity of microemulsion components are the main features determining the skin permeation process. However, in order to effectively cross the skin barrier, the active...
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Influence of addition of carbon nanotubes on rheological properties of selected liquid lubricants - a computer simulation study
PublicationThis work is motivated by the improvement of anti-friction properties of lubricants by addition of CNTs proved experimentally in literature. In particular, a methodology is developed to compute the shear viscosity of liquid lubricants (Propylene Glycol) based on Molecular Dynamics simulation. Non-Equilibrium molecular dynamics (NEMD) approach is used with a reactive force field ReaxFF implemented in LAMMPS. The simulations are...
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From Linear Classifier to Convolutional Neural Network for Hand Pose Recognition
PublicationRecently gathered image datasets and the new capabilities of high-performance computing systems have allowed developing new artificial neural network models and training algorithms. Using the new machine learning models, computer vision tasks can be accomplished based on the raw values of image pixels instead of specific features. The principle of operation of deep neural networks resembles more and more what we believe to be happening...
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Lignocellulosic waste biosorbents infused with deep eutectic solvents for biogas desulfurization
PublicationThis paper introduces an innovative method for treating biogas streams, employing lignocellulosic biosorbents infused with environmentally friendly solvents known as deep eutectic solvents (DES). The primary focus of this study was the elimination of volatile organosulfur compounds (VSCs) from model biogas. Biosorbents, including energetic poplar wood, antipka tree, corncobs, and beech wood, were used, each with varying levels...
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Paweł Rościszewski dr inż.
PeoplePaweł Rościszewski received his PhD in Computer Science at Gdańsk University of Technology in 2018 based on PhD thesis entitled: "Optimization of hybrid parallel application execution in heterogeneous high performance computing systems considering execution time and power consumption". Currently, he is an Assistant Professor at the Faculty of Electronics, Telecommunications and Informatics, Gdańsk University of Technology, Poland....
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Spectroscopic and photophysical properties of ZNTPP in a room temperature ionic liquid
PublicationThe steady-state absorption and emission spectra and the time-resolved Soret- and Q-band excited fluorescence profiles of the model metalloporphyrin, ZnTPP, have been measured in a highly purified sample of the common room temperature ionic liquid, [bmim][PF(6)]. S(2)-S(0) emission resulting from Soret-band excitation behaves in a manner completely consistent with that of molecular solvents of the same polarizability. The ionic...