Search results for: MOLECULAR MODELING,MOLECULES,NEURAL NETWORKS,SOLVENTS,VISCOSITY
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Wiktoria Wojnicz dr hab. inż.
PeopleDSc in Mechanics (in the field of Biomechanics) - Lodz Univeristy of Technology, 2019 PhD in Mechanics (in the field of Biomechanics) - Lodz Univeristy of Technology, 2009 (with distinction) List of papers (2009 - ) Wojnicz W., Wittbrodt E., Analysis of muscles' behaviour. Part I. The computational model of muscle. Acta of Bioengineering and Biomechanics, Vol. 11, No.4, 2009, p. 15-21 Wojnicz W., Wittbrodt E., Analysis of...
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Wykorzystanie sztucznych sieci neuronowych do szacowania wpływu drgań na budynki jednorodzinne
PublicationW artykule przedstawiono metodę prognozowania wpływu drgań na budynki mieszkalne z wykorzystaniem sztucznych sieci neuronowych. Drgania komunikacyjne mogą doprowadzić do uszkodzenia elementów konstrukcyjnych, a nawet do awarii budynku. Najczęstszym efektem są jednak rysy, pękanie tynku i wypraw. Metody oparte na sztucznej inteligencji są przybliżone, ale stanowią wystarczająco dokładną i ekonomiczną alternatywę dla tradycyjnych...
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Optimizing Construction Engineering Management Using Metaheuristic Methods and Bayesian Networks
PublicationThe construction of buildings invariably involves time and costs, and disruptions impact ongoing construction projects. Crisis situations in management strategies, structural confusion, and finan-cial miscalculations often arise due to misguided decision-making. This article proposes a method that combines the learning of Bayesian Networks and heuristic techniques to optimize deci-sion-making processes in construction scheduling....
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Mapping the Structural and Dynamic Determinants of pH-Sensitive Heparin Binding to Granulocyte Macrophage Colony Stimulating Factor
PublicationGranulocyte macrophage colony stimulating factor (GMCSF) is an immunomodulatory cytokine that is harnessed as a therapeutic. GMCSF is known to interact with other clinically important molecules, such as heparin, suggesting that endogenous and administered GMCSF has the potential to modulate orthogonal treatment outcomes. Thus, molecular level characterization of GMCSF and its interactions with biologically active compounds is critical...
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Sorbents modified by deep eutectic solvents in microextraction techniques
PublicationIn recent years, considerable attention has been directed towards the employment of green solvents, specifically deep eutectic solvents (DES), in liquid phase microextraction techniques. However, comprehensive and organized knowledge regarding the modification of sorbent surface structures with DES remains limited. Therefore, this paper reviews the application of DES in modifying and improving the properties of sorbents for microextraction...
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Telomerase inhibition - unfulfilled hopes in the perfect molecular target
PublicationTelomerase plays a pivotal role in cell proliferation, homeostasis, and neoplastic transformation, making it a promising molecular target for cancer chemotherapy. Of note, although hTERT has been explored thoroughly as a target, none of the promising molecules has been approved as a drug until now. The subject of research conducted as part of my doctoral dissertation is explaining the cellular and molecular mechanism of action...
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Long-range, water-mediated interaction between a moderately active antifreeze protein molecule and the surface of ice
PublicationUsing molecular dynamics simulations, we show that a molecule of moderately active antifreeze protein (type III AFP, QAE HPLC-12 isoform) is able to interact with ice in an indirect manner. This interaction occurs between the ice binding site (IBS) of the AFP III molecule and the surface of ice, and it is mediated by liquid water which separates these surfaces. As a result, the AFP III molecule positions itself at a specific orientation...
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Electron-impact ionization of fluoromethanes – Review of experiments and binary-encounter models
PublicationExperiments and recommended data on electron-impact ionization of methane and fluoromethanes (CH3F, CH2F2, CHF3, CF4) are reviewed and compared with binary-encounter models (Gryzinski’s, ´ Deutsch and Märk’s, and Kim and Rudd’s). A good agreement between recent experiments and the two latter classical-like models is shown. Kim and Rudd’s model (calculated presently in the restricted HartreeFock 6-31**G orbital basis) predicts well...
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Isocyanate-Free Polyurethanes
PublicationIsocyanate-free polyurethanes (also called non-isocyanate polyurethanes, or NIPUs) are alternatives to the conventional (commercially used) polyurethanes synthesized using di- or polyisocyanates, polyols, and chain extenders with low molecular weight. The major routes of NIPUs’ synthesis involve polyaddition of cyclic carbonates and di- or polyamines, polycondensation of carbamates, and diols. The most important intermediates are...
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Metody sztucznej inteligencji do wspomagania bankowych systemów informatycznych
PublicationW pracy opisano zastosowania nowoczesnych metod sztucznej inteligencji do wspomagania bankowych systemów informatycznych. Wykorzystanie w systemach informatycznych algorytmów ewolucyjnych, harmonicznych, czy sztucznych sieci neuronowych w połączeniu z nowoczesną technologią mikroprocesorową umożliwiają zasadniczy wzrost konkurencyjności banku. Dlatego w pracy omówiono wybrane zastosowania bankowe ze szczególnym uwzględnieniem zbliżeniowych...
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A coarse‐grained approach to NMR ‐data‐assisted modeling of protein structures
PublicationThe ESCASA algorithm for analytical estimation of proton positions from coarse-grained geometry developed in our recent work has been implemented in modeling protein structures with the highly coarse-grained UNRES model of polypeptide chains (two sites per residue) and nuclear magnetic resonance (NMR) data. A penalty function with the shape of intersecting gorges was applied to treat ambiguous distance restraints, which automatically...
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Periodic and chaotic dynamics in a map‐based neuron model
PublicationMap-based neuron models are an important tool in modeling neural dynamics and sometimes can be considered as an alternative to usually computationally costlier models based on continuous or hybrid dynamical systems. However, due to their discrete nature, rigorous mathematical analysis might be challenging. We study a discrete model of neuronal dynamics introduced by Chialvo in 1995. In particular, we show that its reduced one-dimensional...
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Adaptacyjny algorytm filtracji sygnału fonokardiograficznego wykorzystujący sztuczną sieć neuronową
PublicationPodstawowym problemem podczas projektowania systemu autodiagnostyki chorób serca, bazującego na analizie sygnału fonokardiograficznego (PCG), jest konieczność zapewnienia, niezależnie od warunków zewnętrznych, sygnału o wysokiej jakości. W artykule, bazując na zdolności Sztucznej Sieci Neuronowej (SSN) do predykcji sygnałów periodycznych oraz quasi-periodycznych, został opracowany adaptacyjny algorytm filtracji dźwięków serca....
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Controlled grafting of vinylic monomers on polyolefins: a robust mathematical modeling approach
PublicationExperimental and mathematical modeling analyses were used for controlling melt free-radical grafting of vinylic monomers on polyolefins and, thereby, reducing the disturbance of undesired cross-linking of polyolefins. Response surface, desirability function, and artificial intelligence methodologies were blended to modeling/optimization of grafting reaction in terms of vinylic monomer content, peroxide initiator concentration,...
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Minimizing Distribution and Data Loading Overheads in Parallel Training of DNN Acoustic Models with Frequent Parameter Averaging
PublicationIn the paper we investigate the performance of parallel deep neural network training with parameter averaging for acoustic modeling in Kaldi, a popular automatic speech recognition toolkit. We describe experiments based on training a recurrent neural network with 4 layers of 800 LSTM hidden states on a 100-hour corpora of annotated Polish speech data. We propose a MPI-based modification of the training program which minimizes the...
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Theoretical Design of the Molecular Structure of Bent-Core Mesogens with Large Second-Order Nonlinear Optical Properties
PublicationABSTRACT: The first hyperpolarizability of two series of moleculeswith bent-shaped structures has been calculated at the ab initio level.The two series consist of carboxyl derivatives for which somemolecules are known to exhibit banana phases and of their sulfinatehomologues that have not been synthesized yet. The final purpose isto reveal the relevance or not in synthesizing these latter molecules.The strategy is based on reporting...
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Introduction to the ONDM 2022 special issue
PublicationThis JOCN special issue contains extended versions of selected papers presented at the 26th International Conference on Optical Network Design and Modeling (ONDM 2022), which took place 16–19 May 2022 at Warsaw University of Technology, Warsaw, Poland. The topics covered by the papers represent trends in optical networking research: application of machine learning to network management, cross-layer network performance optimization,...
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THE ROLE OF INFERENCE IN MOBILE MEDICAL APPLICATION DESIGN
PublicationIn the early 21st century, artificial intelligence began to be used to process medical information. However, before this happened, predictive models used in healthcare could only consider a limited number of variables, and only in properly structured and organised medical data. Today, advanced tools based on machine learning techniques - which, using artificial neural networks, can explore extremely complex relationships - and...
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A Novel Method for the Deblurring of Photogrammetric Images Using Conditional Generative Adversarial Networks
PublicationThe visual data acquisition from small unmanned aerial vehicles (UAVs) may encounter a situation in which blur appears on the images. Image blurring caused by camera motion during exposure significantly impacts the images interpretation quality and consequently the quality of photogrammetric products. On blurred images, it is difficult to visually locate ground control points, and the number of identified feature points decreases...
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Mangiferin Affects Melanin Synthesis by an Influence on Tyrosinase: Inhibition, Mechanism of Action and Molecular Docking Studies
PublicationMangiferin is a strong antioxidant that presents a wide range of biological activities. The aim of this study was to evaluate, for the first time, the influence of mangiferin on tyrosinase, an enzyme responsible for melanin synthesis and the unwanted browning process of food. The research included both the kinetics and molecular interactions between tyrosinase and mangiferin. The research proved that mangiferin inhibits tyrosinase...
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Collaborative Data Acquisition and Learning Support
PublicationWith the constant development of neural networks, traditional algorithms relying on data structures lose their significance as more and more solutions are using AI rather than traditional algorithms. This in turn requires a lot of correctly annotated and informative data samples. In this paper, we propose a crowdsourcing based approach for data acquisition and tagging with support for Active Learning where the system acts as an...
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Signal Processing in the Investigation of Two-phase Liquid-gas Flow by Gamma-ray Absorption
Publicationn this paper, the use of the gamma-absorption method applied in the investigation of the two-phase liquid-gas flow in the pipeline is described. An example of its application to the air transported by water in a horizontal pipeline is evaluated. In the measurements, Am-241 radioactive sources and probes with Nal (Tl) scintillation crystals have been used. The signals from the radiometric set were used to determine the velocity...
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Evaluating Performance and Accuracy Improvements for Attention-OCR
PublicationIn this paper we evaluated a set of potential improvements to the successful Attention-OCR architecture, designed to predict multiline text from unconstrained scenes in real-world images. We investigated the impact of several optimizations on model’s accuracy, including employing dynamic RNNs (Recurrent Neural Networks), scheduled sampling, BiLSTM (Bidirectional Long Short-Term Memory) and a modified attention model. BiLSTM was...
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On the relationship between the structural and volumetric properties of solvated metal ions in O-donor solvents using new structural data in amide solvents
PublicationThe structures of the N,N-dimethylformamide (dmf), N,N-dimethylacetamide (dma), and N,N-dimethylpropionamide (dmp) solvated strontium and barium ions have been determined in solution using large angle X-ray scattering and EXAFS spectroscopy. The strontium ion has a mean coordination number (CN) between 6.2 and 6.8, and the barium ion has a mean CN between 7.1 and 7.8 in these amide solvents. The non-integer numbers indicates that...
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The Effect of Sterols on Amphotericin B Self-Aggregation in a Lipid Bilayer as Revealed by Free Energy Simulations
PublicationAmphotericin B (AmB) is an effective but toxic antifungal drug, known to increase the permeability of the cell membrane, presumably by assembling into transmembrane pores in a sterol-dependent manner. The aggregation of AmB molecules in a phospholipid bilayer is, thus, crucial for the drug’s activity. To provide an insight into the molecular nature of this process, here, we report an atomistic molecular dynamics simulation study...
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Synthetic strategies in construction of organic macromolecular carrier–drug conjugates
PublicationMany metabolic inhibitors, considered potential antimicrobial or anticancer drug candidates, exhibit verylimited ability to cross the biological membranes of target cells. The restricted cellular penetration ofthose molecules is often due to their highhydrophilicity. One of the possible solutions to this problem is aconjugation of an inhibitor with a molecular organic nanocarrier. The conjugate thus formed should beable to penetrate...
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Diaryl Sulfide Derivatives as Potential Iron Corrosion Inhibitors: A Computational Study
PublicationThe present work aimed to assess six diaryl sulfide derivatives as potential corrosion inhibitors. These derivatives were compared with dapsone (4,4′-diaminodiphenyl sulfone), a common leprosy antibiotic that has been shown to resist the corrosion of mild steel in acidic media with a corrosion efficiency exceeding 90%. Since all the studied compounds possess a common molecular backbone (diphenyl sulfide), dapsone was taken as the...
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Mechanism of antifreeze protein functioning and the “anchored clathrate water” concept
PublicationIn liquid water, there is a natural tendency to form aggregates that consist of water molecules linked by hydrogen bonds. Such spontaneously formed aggregates are surrounded by a "sea" of disordered water molecules, with both forms remaining in equilibrium. The process of creating water aggregates also takes place in the solvation water of proteins, but in this case the interactions of water molecules with the protein surface shift...
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On the Structure and Volumetric Properties of Solvated Lanthanoid(III) Ions in Amide Solutions
PublicationThe coordination chemistry and the volumetric properties of three representative lanthanoid(III) ions lanthanum-(III), gadolinium(III), and lutetium(III) have been studied in three amide solvents with gradually increasing spatial demand upon coordination: N,N-dimethylformamide (dmf)
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Thermal self-action effects of acoustic beam in a vibrationally relaxing gas
PublicationThermal self-action of acoustic beam in a molecular gas with excited internal degrees of molecules’ freedom, is studied. This kind of thermal self-action differs from that in a Newtonian fluid. Heating or cooling of a medium takes place due to transfer of internal vibrational energy. Equilibrium and non-equilibrium gases, which may be acoustically active, are considered. A beam in an acoustically active gas is self-focusing unlike...
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Ionization and ionic fragmentation of tetrahydrofuran molecules by electron collisions
PublicationElectron impact ionization and ionic fragmentation of tetrahydrofuran molecules in the gas phase were studied in the energy range from ionization threshold up to 150 eV using the technique of mass spectrometry. The cation mass spectra, ionization and ionic fragmentation efficiencies were measured over this energy range. Well-resolved mass peaks were detected in the mass range 10-72 amu and assigned to corresponding ionic molecular...
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Excited-state proton transfer and geminate recombination in the molecular cage of β-cyclodextrin
PublicationExcited-state proton transfer and geminate recombination in aqueous heptakis(2,6-di-O-methyl)-β-cyclodextrin have been compared with those in water by monitoring the photoinduced prototropic tautomerization of 6-hydroxyquinoline, which occurs via forming anionic intermediate. Enol deprotonation decelerates by 18 times whereas its reverse process accelerates slightly with encapsulation. The imine protonation of the intermediate...
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Zastosowanie sieci neuronowych do detekcji impulsów o znanym kształcie w obecności silnego szumu i trendu
PublicationDetekcja impulsów w odebranym sygnale radiowym, zwłaszcza w obecności silnego szumu oraz trendu, jest trudnym zadaniem. Artykuł przedstawia propozycje rozwiązań wykorzystujących sieci neuronowe do detekcji impulsów o znanym kształcie w obecności silnego szumu i trendu. Na potrzeby realizacji tego zadania zaproponowano dwie architektury. W pracy przedstawiono wyniki badań wpływu kształtu impulsu, mocy zakłóceń szumowych oraz trendu...
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The importance of the shape of the protein–water interface of a kinesin motor domain for dynamics of the surface atoms of the protein
PublicationA single kinesin motor domain immersed in water has been investigated using molecular dynamics. It has been found that local properties of water in the solvation shell change along with the nature of the neighboring protein surface. However, a detailed analysis leads to the conclusion that the geometrical features of hydrogen bonds and overall structure of kinesin hydration water are not very different from bulk water. The local...
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Optoelectronic system for monitoring of thin diamond layers growth
PublicationDevelopment of the optoelectronic system for monitoring of diamond/DLC (Diamond-Like-Carbon) thin films growth during mu PA ECR CVD (Microwave Plasma Assisted Electron Cyclotron Resonance Chemical Vapour Deposition) process is described. The multi-point Optical Emission Spectroscopy (OES) and Raman spectroscopy were employed as non-invasive optoelectronic tools. Dissociation of H-2 molecules, excitation and ionization of hydrogen...
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Self-assembly of secondary aryl amides in cocrystals with perfluoroaryl coformers: structural analysis and synthon preferences
PublicationCooperation of aryl⋯perfluoroaryl stacking interactions and hydrogen bonds was utilized in the construction of six novel cocrystals of aromatic cis-amides with pentafluorobenzoic acid (pfba) and pentafluorophenol (pfp). They were obtained by crystallization from solution and structurally characterized. In four instances, the components form heterotetrameric motifs, in which amide:amide homodimer interacts symmetrically on two sides...
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The importance of the shape of the protein-water interface of a kinesin motor domain for dynamics of the surface atoms of the protein
PublicationSingle kinesin motor domain immersed in water has been investigated using molecular dynamics. It has been found that local properties of water in solvation shell change along with the nature of neighboring protein surface. However, a detailed analysis leads to the conclusion that the geometrical features of hydrogen bonds and overall structure of kinesin hydration water is not very different from bulk water. The local values of...
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Hydration of Simple Model Peptides in Aqueous Osmolyte Solutions
PublicationThe biology and chemistry of proteins and peptides are inextricably linked with water as the solvent. The reason for the high stability of some proteins or uncontrolled aggregation of others may be hidden in the properties of their hydration water. In this study, we investigated the effect of stabilizing osmolyte–TMAO (trimethylamine N-oxide) and destabilizing osmolyte–urea on hydration shells of two short peptides, NAGMA (N-acetyl-glycine-methylamide)...
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Interplay of hydrogen bonding and aryl-perfluoroaryl interactions in construction of supramolecular aggregates
PublicationThe stacking between aryl and perfluoroaryl units is an important class of the aromatic – aromatic interactions that has attracted rapidly growing interest in recent years. Continuing interest of our group in this subject it had been prepared three new complexes of pentafluorobenzoic acid with benzyl alcohol, 4-methylbenzyl alcohol and 4-tert-butylbenzyl alcohol and in the next step investigated their self-assembly modes by...
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Visualizing spatially decomposed intermolecular correlations in the infrared spectra of aprotic liquids
PublicationInfrared (IR) spectroscopy is commonly used to study intermolecular interactions in the liquid phase, including solvation phenomena. On the other hand, ab initio molecular dynamics (AIMD) simulations offer the possibility to obtain IR spectra from first principles. Surpassing the experiment, AIMD simulations can deliver additional information on the spatial intermolecular correlations underlying the IR spectrum of the liquid. Although...
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Monitoring the gas turbine start-up phase on the platform using a hierarchical model based on Multi-Layer Perceptron networks
PublicationVery often, the operation of diagnostic systems is related to the evaluation of process functionality, where the diagnostics is carried out using reference models prepared on the basis of the process description in the nominal state. The main goal of the work is to develop a hierarchical gas turbine reference model for the estimation of start-up parameters based on multi-layer perceptron neural networks. A functional decomposition...
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Deep Learning-Based LOS and NLOS Identification in Wireless Body Area Networks
PublicationIn this article, the usage of deep learning (DL) in ultra-wideband (UWB) Wireless Body Area Networks (WBANs) is presented. The developed approach, using channel impulse response, allows higher efficiency in identifying the direct visibility conditions between nodes in off-body communication with comparison to the methods described in the literature. The effectiveness of the proposed deep feedforward neural network was checked on...
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Elastic scattering of electrons by water: An ab initio study
PublicationIn this work we devise a theoretical and computational method to compute the elastic scattering of electrons from a non-spherical potential, such as in the case of molecules and molecular aggregates. Its main feature is represented by the ability of calculating accurate wave functions for continuum states of polycentric systems via the solution of the Lippmann-Schwinger equation, including both the correlation effects and multi-scattering...
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Properties of water in the region between a tubulin dimer and a single motor head of kinesin
PublicationA kinesin is a molecular motor that can perform movement on a microtubule track in a stepping-like manner. This motion is connected with processes of association and dissociation of kinesin and tubulin. Water is an important participant in these kinds of molecular interactions. This is why we have decided to investigate the dynamical and structural properties of water in the region between the kinesin catalytic domain and the tubulin...
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Intermolecular Interactions of Edaravone in Aqueous Solutions of Ethaline and Glyceline Inferred from Experiments and Quantum Chemistry Computations
PublicationEdaravone, acting as a cerebral protective agent, is administered to treat acute brain infarction. Its poor solubility is addressed here by means of optimizing the composition of the aqueous choline chloride (ChCl)-based eutectic solvents prepared with ethylene glycol (EG) or glycerol (GL) in the three different designed solvents compositions. The slurry method was used for spectroscopic solubility determination in temperatures...
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Musical Instrument Identification Using Deep Learning Approach
PublicationThe work aims to propose a novel approach for automatically identifying all instruments present in an audio excerpt using sets of individual convolutional neural networks (CNNs) per tested instrument. The paper starts with a review of tasks related to musical instrument identification. It focuses on tasks performed, input type, algorithms employed, and metrics used. The paper starts with the background presentation, i.e., metadata...
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Machine Learning and Deep Learning Methods for Fast and Accurate Assessment of Transthoracic Echocardiogram Image Quality
PublicationHigh-quality echocardiogram images are the cornerstone of accurate and reliable measurements of the heart. Therefore, this study aimed to develop, validate and compare machine learning and deep learning algorithms for accurate and automated assessment of transthoracic echocardiogram image quality. In total, 4090 single-frame two-dimensional transthoracic echocardiogram...
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Study of Statistical Text Representation Methods for Performance Improvement of a Hierarchical Attention Network
PublicationTo effectively process textual data, many approaches have been proposed to create text representations. The transformation of a text into a form of numbers that can be computed using computers is crucial for further applications in downstream tasks such as document classification, document summarization, and so forth. In our work, we study the quality of text representations using statistical methods and compare them to approaches...
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AUTOMATYCZNA KLASYFIKACJA MOWY PATOLOGICZNEJ
PublicationAplikacja przedstawiona w niniejszym rozdziale służy do automatycznego wykrywania mowy patologicznej na podstawie bazy nagrań. W pierwszej kolejności przedstawiono założenia leżące u podstaw przeprowadzonych badan wraz z wyborem bazy mowy patologicznej. Zaprezentowano również zastosowane algorytmy oraz cechy sygnału mowy, które pozwalają odróżnić mowę niezaburzoną od mowy patologicznej. Wytrenowane sieci neuronowe zostały następnie...
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Encapsulation of an anticancer drug Isatin inside a host nano-vehicle SWCNT: a molecular dynamics simulation
PublicationThe use of carbon nanotubes as anticancer drug delivery cargo systems is a promising modality as they are able to perforate cellular membranes and transport the carried therapeutic molecules into the cellular components. Our work describes the encapsulation process of a common anticancer drug, Isatin (1H-indole-2,3-dione) as a guest molecule, in a capped single-walled carbon nanotube (SWCNT) host with chirality of (10,10). The...