Search results for: MOLECULAR MODELING,MOLECULES,NEURAL NETWORKS,SOLVENTS,VISCOSITY
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The Ellenbogen's “Matter as Software” Concept for Quantum Computer Implementation. C60 and X@C60 Molecules as Available Molecular Building Blocks (MBBs) for Tip-Based Nanofabrication (TBN) of Quantum Computing Devices
PublicationThe TBN bottom-up strategy of building quantum devices from C60 and X@C60 MBBs is proposed as an extension of the Ellenbogen's “Matter as Software” idea to quantum information processing. The capped SW or DW CNT STM tip is considered as device for manipulating C60 and X@C60 molecules. In this article, the possibility of using easily available on the market C60 Fullerene and endohedral X@C60 molecules together with commercial CNT...
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Modeling and optimizing the removal of cadmium by Sinapis alba L. from contaminated soil via Response Surface Methodology and Artificial Neural Networks during assisted phytoremediation with sewage sludge
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Fourth International Workshop on Reliable Networks Design and Modeling (RNDM 2012)
Publicationartykuł sprawozdawczy z konferencji
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3rd International Workshop on Reliable Networks Design and Modeling (RNDM 2011)
Publicationartykuł sprawozdawczy z konferencji
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The Effectiveness of Using a Pretrained Deep Learning Neural Networks for Object Classification in Underwater Video
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Modelling changes in the energy efficiency of buildings using neural networks on the example of Zielona Góra
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Prediction of Early Childhood Caries Based on Single Nucleotide Polymorphisms Using Neural Networks
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Enhancing Renal Tumor Detection: Leveraging Artificial Neural Networks in Computed Tomography Analysis
PublicationRenal cell carcinoma is one of the most common cancers in Europe, with a total incidence rate of 18.4 cases per 100 000 population. There is currently significant overdiagnosis (11% to 30.9%) at times of planned surgery based on radiological studies. The purpose of this study was to create an artificial neural network (ANN) solution based on computed tomography (CT) images as an additional tool to improve the differentiation of...
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Detecting Objects of Various Categories in Optical Remote Sensing Imagery Using Neural Networks
PublicationThe effective detection of objects in remote sensing images is of great research importance, so recent years have seen a significant progress in deep learning techniques in this field. However, despite much valuable research being conducted, many challenges still remain. A lot of research projects focus on detecting objects of a single category (class), while correctly detecting objects of different categories is much harder. The...
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Application of artificial neural networks (ANN) as multiple degradation classifiers in thermal and flow diagnostics
PublicationPrzedyskutowano problem zwiększenia dokładności rozpoznawania wielokrotnych degradacji eksploatacyjnych urządzeń składowych dużych obiektów energetycznych. Zastosowani sieć neuronową (SSN) o skokowych funkcjach przejścia. Sprawdzono możliwości przyspieszenia treningu sieci neuronowych. Zastosowano modułową metodę budowy SSN, polegającą na dedykowaniu pojedynczej sieci do rozpoznawania tylko jednego typu degradacji.
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Accidental wow defect evaluation using sinusoidal analysis enhanced by artificial neural networks
PublicationArtykuł przedstawia metodę do wyznaczania charakterystyki pasożytniczych modulacji częstotliwości (kołysanie) obecnych w archiwalnych nagraniach dźwiękowych. Prezentowane podejście wykorzystuje śledzenie zmian sinusoidalnych komponentów dźwięku które odzwierciedlają przebieg kołysania. Analiza sinusoidalna wykorzystana jest do ekstrakcji składowych tonalnych ze zniekształconych nagrań dźwiękowych. Dodatkowo, w celu zwiększenia...
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Processing and Maturation of Cathepsin C Zymogen: A Biochemical and Molecular Modeling Analysis
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Molecular modeling of amphotericin B - ergosterol primary complex in water II
PublicationPrezentowane badania dotyczą oddziaływania antybiotyku polienowego anfoterycyny B (AmB) i ergosterolu (ERG) (typowego sterolu błonowego komórek grzybowych) na poziomie molekularnym. W odróżnieniu od badanego poprzednio kompleksu binarnego analizowany obecnie kompleks AnB/ERG/AmB charakteryzuje się zdecydowanie wiekszą stabilnością i wzglednie sztywną, sandwiczową geometrią. Za trwałość i geometrie kompleksu odpowiedzialne są oddziaływania...
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Sławomir Jerzy Ambroziak dr hab. inż.
PeopleSławomir J. Ambroziak was born in Poland, in 1982. He received the M.Sc., Ph.D. and D.Sc. degrees in radio communication from Gdańsk University of Technology (Gdańsk Tech), Poland, in 2008, 2013, and 2020 respectively. Since 2008 he is with the Department of Radiocommunication Systems and Networks of the Gdańsk Tech: 2008-2013 as Research Assistant, 2013-2020 as Assistant Professor, and since 2020 as Associate Professor. He is...
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Determination of Odour Interactions in Gaseous Mixtures Using Electronic Nose Methods with Artificial Neural Networks
PublicationThis paper presents application of an electronic nose prototype comprised of eight sensors, five TGS-type sensors, two electrochemical sensors and one PID-type sensor, to identify odour interaction phenomenon in two-, three-, four- and five-component odorous mixtures. Typical chemical compounds, such as toluene, acetone, triethylamine, α-pinene and n-butanol, present near municipal landfills and sewage treatment plants were subjected...
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When Neural Networks Meet Decisional DNA: A Promising New Perspective for Knowledge Representation and Sharing
PublicationABSTRACT In this article, we introduce a novel concept combining neural network technology and Decisional DNA for knowledge representation and sharing. Instead of using traditional machine learning and knowledge discovery methods, this approach explores the way of knowledge extraction through deep learning processes based on a domain’s past decisional events captured by Decisional DNA. We compare our approach with kNN (k-nearest...
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Interaction of amphotericin B and its selected derivatives with membranes: molecular modeling studies
PublicationJest to praca przeglądowa obejmująca krytyczną analizę danych dotyczących oddziaływania amfoterycyny B (AmB) i jej wybranych, mniej toksycznych pochodnych, z błonami lipidowymi. Amfoterycyna B jest antybiotykiem przeciwgrzybowym ale ze względu na jej toksyczność trwają prace nad modyfikacjami chemicznymi tego związku. Celem molekularnym dla tego antybiotyku jest błona lipidowa i dlatego różnicowe powinowactwo AmB i jej pochodnych...
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Identification and molecular modeling of a novel lipase from an Antarctic soil metagenomic library.
PublicationIn this work, we present the construction of a metagenomic library in Escherichia coli using pUC19 vector and environmental DNA directly isolated from Antarctic topsoil and screened for lipolytic enzymes. The screening on agar supplemented with olive oil and rhodamine B revealed one clone with lipolytic activity (Lip1) out of 11,000 E. coli clones. This clone harbored a plasmid, pLip1, which has an insert of 4722 bp that has been...
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Modeling and Simulation for Exploring Power/Time Trade-off of Parallel Deep Neural Network Training
PublicationIn the paper we tackle bi-objective execution time and power consumption optimization problem concerning execution of parallel applications. We propose using a discrete-event simulation environment for exploring this power/time trade-off in the form of a Pareto front. The solution is verified by a case study based on a real deep neural network training application for automatic speech recognition. A simulation lasting over 2 hours...
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Comparison of selected clustering algorithms of raw data obtained by interferometric methods using artificial neural networks
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Highlights from RNDM 2018 – 10th Anniversary Workshop on Resilient Networks Design and Modeling
PublicationArtykuł prezentujący relację z workshopu RNDM 2018
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Pharmacological Profile and Molecular Modeling of Cyclic Opioid Analogues Incorporating Various Phenylalanine Derivatives
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Long Short-Term Memory (LSTM) neural networks in predicting fair price level in the road construction industry
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Modelling relation between oxidation resistance and tribological properties of non-toxic lubricants with the use of artificial neural networks
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Field Calibration of Low-Cost Particulate Matter Sensors Using Artificial Neural Networks and Affine Response Correction
PublicationDue to detrimental effects of atmospheric particulate matter (PM), its accurate monitoring is of paramount importance, especially in densely populated urban areas. However, precise measurement of PM levels requires expensive and sophisticated equipment. Although low-cost alternatives are gaining popularity, their reliability is questionable, attributed to sensitivity to environmental conditions, inherent instability, and manufacturing...
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Sensing Direction of Human Motion Using Single-Input-Single-Output (SISO) Channel Model and Neural Networks
PublicationObject detection Through-the-Walls enables localization and identification of hidden objects behind the walls. While numerous studies have exploited Channel State Information of Multiple Input Multiple Output (MIMO) WiFi and radar devices in association with Artificial Intelligence based algorithms (AI) to detect and localize objects behind walls, this study proposes a novel non-invasive Through-the-Walls human motion direction...
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Age Prediction from Low Resolution, Dual-Energy X-ray Images Using Convolutional Neural Networks
PublicationAge prediction from X-rays is an interesting research topic important for clinical applications such as biological maturity assessment. It is also useful in many other practical applications, including sports or forensic investigations for age verification purposes. Research on these issues is usually carried out using high-resolution X-ray scans of parts of the body, such as images of the hands or images of the chest. In this...
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Application of neural networks for identification of forcedness having effect on magnitude of turbine rotor vibration using rotor trajectory.
PublicationW pracy dokonano analizy zastosowania sieci neuronowych do wyznaczenia wartości wymuszeń wpływających na wielkość drgań wirnika używając trajektorii jako parametr określający drgania. Badania przeprowadzono na powietrznej, jednostopniowej turbinie modelowej. Przemieszczenia poziome i pionowe wirnika turbiny mierzono przy pomocy systemu pomiarowego i rejestrowano na oscyloskopie cyfrowym. Przeprowadzono pomiary trajektorii ruchu...
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Molecular dynamics simulation of human neurohypophyseal hormone receptors complexed with oxytocin—modeling of an activated state
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Molecular modeling and evaluation of novel dibenzopyrrole derivatives as telomerase inhibitors and potential drug for cancer therapy
PublicationDuring previous years, many studies on synthesis, as well as on anti-tumor, anti-inflammatory and anti-bacterial activities of the pyrazole derivatives have been described. Certain pyrazole derivatives exhibit important pharmacological activities and have proved to be useful template in drug research. Considering importance of pyrazole template, in current work the series of novel inhibitors were designed by replacing central...
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Free volume in physical absorption of carbon dioxide in ionic liquids: Molecular dynamics supported modeling
PublicationUnderstanding the mechanisms underlying the carbon dioxide (CO2) absorption in ionic liquids (ILs) is the key to their efficient utilization in industrial flue gas treatment. One of the parameters considered substantially important in the process is the Free Volume. In this study, the Fractional Free Volume (FFV) of 73 ILs was calculated using Molecular Dynamics (MD). A quantitative Structure-Property Relationship (QSPR) study...
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Artificial neural networks as a tool for selecting the parameters of prototypical under sleeper pads produced from recycled rubber granulate
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Two- and three-dimensional elastic networks with rigid junctions: modeling within the theory of micropolar shells and solids
PublicationFor two- and three-dimensional elastic structures made of families of flexible elastic fibers undergoing finite deformations, we propose homogenized models within the micropolar elasticity. Here we restrict ourselves to networks with rigid connections between fibers. In other words, we assume that the fibers keep their orthogonality during deformation. Starting from a fiber as the basic structured element modeled by the Cosserat...
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The comparison of semiempirical and ab initio molecular modeling methods in activity and property evaluation of selected antimicrobial sulfonamides
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Marek Tobiszewski dr hab. inż.
PeopleBorn on April 7, 1984 in Gdańsk. In 2012, he defended his doctorate with honors, in 2017 he obtained his habilitation on the basis of the scientific achievement "Development of analytical procedures and solvents for the assessment of environmental nuisance". He has been working at the Department of Analytical Chemistry since 2012. His research interests includes analytical chemistry, especially the analytics of organic compounds...
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Bożena Kostek prof. dr hab. inż.
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Flexible Knowledge–Vision–Integration Platform for Personal Protective Equipment Detection and Classification Using Hierarchical Convolutional Neural Networks and Active Leaning
PublicationThis work is part of an effort to develop of a Knowledge-Vision Integration Platform for Hazard Control (KVIP-HC) in industrial workplaces, adaptable to a wide range of industrial environments. The paper focuses on hazards resulted from the non-use of personal protective equipment (PPE). The objective is to test the capability of the platform to adapt to different industrial environments by simulating the process of randomly selecting...
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Application of neural networks for identification of forcedness having effect on magnitude of turbine rotor vibration using pressure distribution in blade tip clearance.
PublicationW pracy sprawdzono, czy zastosowanie sieci neuronowych umożliwia identyfikację wymuszeń powstających w wyniku funkcjonowania maszyny jak i zależnych od jej stanu mechanicznego przy zastosowaniu rozkładu ciśnienia w uszczelnieniu nadbandażowym. Przeprowadzono pomiary rozkładu ciśnienia dla różnych warunków pracy, uwzględniając zmianę mimośrodu oraz zmianę skośnego ustawienia osi wirnika względem osi korpusu. Dokonano analiz przy...
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Theoretical designing of selenium heterocyclic non-fullerene acceptors with enhanced power conversion efficiency for organic solar cells: a DFT/TD-DFT-based prediction and understanding
PublicationIn this study, we have designed and explored a new series of non-fullerene acceptors for possible applications in organic solar cells. We have designed four molecules named as APH1 to APH4 after end-capped modification of recently synthesized Y6-Se-4Cl molecule. Density functional theory and time dependent-density functional theory have been employed for computing geometric and photovoltaic parameters of the designed molecules....
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Rengel Cane Sia Doctoral Candidate
PeopleI’m Rengel, born and raised in the Philippines. As an undergraduate I did kinetic modeling on Copper-catalyzed atom transfer radical addition (ATRA). Then I was inspired to do both theoretical and experimental studies, which led me to propose my master’s thesis on Synthesis, Computational, Electrochemical, and Photoconductivity Studies on Naphthalene and its derivatives. This led to a master’s degree in Chemistry in the Mindanao...
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Molecular modeling of Gram-positive bacteria peptidoglycan layer, selected glycopeptide antibiotics and vancomycin derivatives modified with sugar moieties
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Influence of bulky 3,3′-diphenylalanine enantiomers replacing position 2 of AVP analogues on their conformations: NMR and molecular modeling studies
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Intramolecular transformation of an antifungal antibiotic nystatin A1 into its isomer, iso-nystatin A1 - structural and molecular modeling studies
PublicationNystatin A1, a polyene macrolide antifungal antibiotic, in a slightly basic or acidic solution undergoes an intramolecular transformation, yielding a structural isomer, the translactonization product, iso-nystatin A1 with lactone ring diminished by two carbon atoms. Structural evidence is provided by advanced NMR and Mass Spectrometry (MS) studies. Molecular dynamics simulations and quantum mechanics calculations gave the insight...
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Activation maps of convolutional neural networks as a tool for brain degeneration tracking in early diagnosis of dementia in Parkinson's disease based on magnetic resonance imaging
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Imidazolidine-4-one derivatives in the search for novel chemosensitizers of Staphylococcus aureus MRSA: Synthesis, biological evaluation and molecular modeling studies
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Screening of potential inhibitors for COVID-19 main protease from phytoconstituents of Tectona grandis Linn: application of molecular modeling studies
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Pharmacological Classification and Activity Evaluation of Furan and Thiophene Amide Derivatives Applying Semi-Empirical ab initio Molecular Modeling Methods
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Particle swarm optimization–artificial neural network modeling and optimization of leachable zinc from flour samples by miniaturized homogenous liquid–liquid microextraction
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Towards temperature-dependent coarse-grained potentials of side-chain interactions for protein folding simulations. I: Molecular dynamics study of a pair of methane molecules in water at various temperatures
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Molecular modeling study of tectoquinone and acteoside from Tectona grandis linn: a new SARS-CoV-2 main protease inhibitor against COVID-19
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