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Wyniki wyszukiwania dla: MOLECULAR MODELING,MOLECULES,NEURAL NETWORKS,SOLVENTS,VISCOSITY
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Ahmer Bin Hafeez
OsobyI have experience in Computational Biology, particularly bioinformatics, homology modeling, phylogenetics, structural biology, and drug discovery. Furthermore, I have hands-on experience with Bioinformatics software. Currently, my interest lies in translatable omics studies and drug discovery against novel protein targets involved in cancer and infectious diseases and Host-Pathogen PPIs. My aim involves the use of computational...
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Planar chiral dianthranilide and dithiodianthranilide molecules: optical resolution, chiroptical spectra, and molecular self-assembly.
PublikacjaChiralny planarnie diantranilid został rozdzielony na enancjomery przy użyciu chlorku (-)-(1S,4R)-kamfanoilu. Konfigurację absolutną (S)-enancjomeru ustalono na podstawie analizy rentgenograficznej monokryształu jego N,N'-dikamfoilopochodnej. Natomiast rozdział ditiodiantranilidu na enancjomery przeprowadzono poprzez tworzenie związków inkluzyjnych z (R,R)-1,2-diaminocykloheksanem. Otrzymanemu w ten sposób enancjomerowi przypisano...
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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
PublikacjaThe 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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3rd International Workshop on Reliable Networks Design and Modeling (RNDM 2011)
Publikacjaartykuł sprawozdawczy z konferencji
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Fourth International Workshop on Reliable Networks Design and Modeling (RNDM 2012)
Publikacjaartykuł 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
PublikacjaRenal 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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Accidental wow defect evaluation using sinusoidal analysis enhanced by artificial neural networks
PublikacjaArtykuł 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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Detecting Objects of Various Categories in Optical Remote Sensing Imagery Using Neural Networks
PublikacjaThe 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
PublikacjaPrzedyskutowano 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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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
PublikacjaPrezentowane 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.
OsobySławomir J. Ambroziak urodził się w 1982 r. Uzyskał tytuł zawodowy magistra inżyniera w zakresie systemów i usług radiokomunikacyjnych w roku 2008, w 2013 r. uzyskał stopień doktora nauk technicznych w dyscyplinie telekomunikacja, w specjalności radiokomunikacja, natomiast w 2020 r. uzyskał stopień doktora habilitowanego. Od 2008 r. jest pracownikiem Katedry Systemów i Sieci Radiokomunikacyjnych na Wydziale Elektroniki, Telekomunikacji...
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When Neural Networks Meet Decisional DNA: A Promising New Perspective for Knowledge Representation and Sharing
PublikacjaABSTRACT 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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Determination of Odour Interactions in Gaseous Mixtures Using Electronic Nose Methods with Artificial Neural Networks
PublikacjaThis 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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Identification and molecular modeling of a novel lipase from an Antarctic soil metagenomic library.
PublikacjaIn 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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Interaction of amphotericin B and its selected derivatives with membranes: molecular modeling studies
PublikacjaJest 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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Modeling and Simulation for Exploring Power/Time Trade-off of Parallel Deep Neural Network Training
PublikacjaIn 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
PublikacjaArtykuł 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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Age Prediction from Low Resolution, Dual-Energy X-ray Images Using Convolutional Neural Networks
PublikacjaAge 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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Field Calibration of Low-Cost Particulate Matter Sensors Using Artificial Neural Networks and Affine Response Correction
PublikacjaDue 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
PublikacjaObject 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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Application of neural networks for identification of forcedness having effect on magnitude of turbine rotor vibration using rotor trajectory.
PublikacjaW 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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Free volume in physical absorption of carbon dioxide in ionic liquids: Molecular dynamics supported modeling
PublikacjaUnderstanding 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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Molecular modeling and evaluation of novel dibenzopyrrole derivatives as telomerase inhibitors and potential drug for cancer therapy
PublikacjaDuring 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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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
PublikacjaFor 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.
OsobyUrodzony 07.04.1984 roku w Gdańsku. W 2012 roku obronił z wyróżnieniem doktorat, w 2017 roku uzyskał habilitację na podstawie osiągnięcia naukowego „Opracowanie służących do oceny uciążliwości środowiskowej procedur analitycznych i rozpuszczalników”. Pracuje w Katedrze Chemii Analitycznej od 2012 roku. Jego zainteresowania naukowe łączą analitykę chemiczną, zwłaszcza analityka związków organicznych w próbkach środowiskowych, z...
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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
PublikacjaThis 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.
PublikacjaW 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
PublikacjaIn 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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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
PublikacjaNystatin 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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Pharmacological Classification and Activity Evaluation of Furan and Thiophene Amide Derivatives Applying Semi-Empirical ab initio Molecular Modeling Methods
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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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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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