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Search results for: PROTEIN STRUCTURE PREDICTION, MULTISCALE MODELING, UNRES FORCE FIELD, FREE AND BIOINFORMATICS-ASSISTED MODELING, REPLICA-EXCHANGE MOLECULAR DYNAMICS
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Synthesis, Chemical Characterization and Multiscale Biological Evaluation of a dimericcRGD Peptide for Targeted Imaging of αVβ3 Integrin Activity
PublicationCyclic peptides containing the Arg-Gly-Asp (RGD) sequence have been shown to specifically bind the angiogenesis biomarker α V β3 integrin. We report the synthesis, chemical characterization, and biological evaluation of two novel dimeric cyclic RGD-based molecular probes for the targeted imaging of α V β3 activity (a radiolabeled version, 64Cu-NOTA-PEG4-cRGD2, for PET imaging, and a fluorescent version, FITC-PEG4-cRGD2, for in...
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Phase Transition in a Sequence-Structure Channel
PublicationWe study an interesting channel which maps binary sequences to self-avoiding walks in the two-dimensional grid, inspired by a model of protein folding from statistical physics. The channel is characterized by a Boltzmann/Gibbs distribution with a free parameter corresponding to temperature. We estimate the conditional entropy between the input sequence and the output fold, giving an upper bound which exhibits an unusual phase transition...
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Molecular structures of two E-azobenzocrown ethers
PublicationRentgenowska analiza strukturalna monokryształów posłużyła do scharakteryzowania struktury izomerów E dwóch azobenzokoron: 13- i 16-członowej. Oba związki krystalizują w układzie jednoskośnym. W komórce elementarnej, w każdym przypadku znajdują się dwie niezależne cząsteczki, różniące się konformacją, szczególnie łańcucha eterowego. Porównując konformacje ''wolnych'' makrocykli z konformacjami ich kompleksów z jonami metali wskazano,...
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Integrated multiscale 3d imaging geographic information system using acoustic data
PublicationW artykule zaprezentowano prototyp zintegrowanego systemu informacji geograficznej do trójwymiarowej wizualizacji danych uzyskanych metodami akustycznymi. System wykorzystuje dane pochodzące z systemów wielowiązkowych, sonarów bocznych oraz echosond jednowiązkowych. Otrzymane wyniki zostały zaprezentowane w postaci trójwymiarowych interaktywnych scen obszaru Zatoki Gdańskiej.
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Validation of Interpolation Algorithms for Multiscale UV-VIS Imaging Using UAV Spectrometer
PublicationIn this study, we present a comparison of popular methods for the interpolation of irregular spatial data in order to determine the applicability of each algorithm for hyperspectral reflectance estimation. The algorithms were benchmarked against a very high-resolution orthoimage from an RGB camera and medium-resolution satellite imagery from Sentinel-2A. We tested five interpolation algorithms: Triangulated Irregular Network (TIN),...
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Word Structure
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Electronic Structure
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Structure and Bonding
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Problems in estimation of hand grip force based on EMG signal
PublicationThere has recently been a significant increase in the number of publications on and applications of bioelectric signals for diagnostic purposes. While the use of ECG (electrocardiography) is not surprising, the use of signals from registration of brain activity (EEG) and muscles activity (EMG) still finds new applications in various fields. The authors focus on the use of EMG signals for estimating hand grip force. Currently,...
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OIL-ASSISTED THERMO-MECHANICAL RECLAMATION OF GROUND TIRE RUBBER
PublicationNowadays, it is crucial to seek for the methods of by-products and waste utilization, considering both environmental and economic factors. The example of waste material generated in the massive amounts, which requires the attention is ground tire rubber generated during recycling of post-consumer car tires. It can be applied as a filler into different polymer matrices, but to enhance its effectivity proper modifications should...
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[NCh-bio] Advances in Biotechnology: Protein Folding and Assembly
e-Learning Courses{mlang pl} Dyscyplina: nauki chemiczne Zajęcia obowiązkowe dla doktorantów I i II roku z obszaru biotechnologii Prowadzący: dr hab. Gracjana Klein-Raina, prof. PG Liczba godzin: 15 Forma zajęć: wykład {mlang} {mlang en} Discipline: chemical sciences Obligatory course for 1st and 2nd-year PhD students from biotechnology area Academic teachers: dr hab. Gracjana Klein-Raina, prof. PG Total hours of training: 15 teaching...
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Polymeric materials in medicine – structure and desing 2023/24
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Stability & Dynamics of Ship and Offshore Structures II W2021/22
e-Learning CoursesLecture and Lab classes - Stability & Dynamics of Ship and Offshore Structures II W2021/22
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Blockchain based Secure Data Exchange between Cloud Networks and Smart Hand-held Devices for use in Smart Cities
PublicationIn relation to smart city planning and management, processing huge amounts of generated data and execution of non-lightweight cryptographic algorithms on resource constraint devices at disposal, is the primary focus of researchers today. To enable secure exchange of data between cloud networks and mobile devices, in particular smart hand held devices, this paper presents Blockchain based approach that disperses a public/free key...
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Modelling and computer animation of geodetic field work
Publication3D modelling of objects is a way of obtaining information, while the visualization of geospatial data is becoming a production task in the scope of surveying. Visualization of geospatial data provides effective tools for analysis information about the land surface, land cover, its features, properties etc. Computer animations, both 2D images and 3D are becoming additional, expected and clear form for presentation results of geodetic...
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Structural and mechanical properties of hydroxyapatite coatings formed by ion-beam assisted deposition
PublicationThe ion-beam assisted deposition (IBAD) is an advanced method capable of producing crystalline coatings at low temperatures. We determined the characteristics of hydroxyapatite Ca10(PO4)6(OH)2 target and coatings formed by IBAD using X-ray photoemission spectroscopy (XPS), X-ray diffraction (XRD), scanning electron microscopy (SEM), atomic force microscopy (AFM) and energy dispersive X-ray (EDX). The composition of the coatings'...
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Physical modeling in sands in a wide range of stress level: Application to the calibration of CPTU i DMT tests.
PublicationPraca dotyczy badań modelowych w gruntach niespoistych ze szczególnym uwzględnieniem wpływu wysokiego poziomu naprężenia na zachowanie się podłoża gruntowego. Praca składa się z siedmiu rozdziałów. W pierwszym z nich opisano zachowanie się piasku w szerokim zakresie naprężeń z uwzględnieniem ściśliwości, kruszenia się ziaren, nieliniowości obwiedni zniszczenia oraz nieliniowości modułu odkształcenia związanych z poziomem naprężenia...
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Seismic response and performance prediction of steel buckling-restrained braced frames using machine-learning methods
PublicationNowadays, Buckling-Restrained Brace Frames (BRBFs) have been used as lateral force-resisting systems for low-, to mid-rise buildings. Residual Interstory Drift (RID) of BRBFs plays a key role in deciding to retrofit buildings after seismic excitation; however, existing formulas have limitations and cannot effectively help civil engineers, e.g., FEMA P-58, which is a conservative estimation method. Therefore, there is a need to...
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Convenient and efficient N-methylation of secondary amines under solvent-free ball milling conditions
PublicationIn the present work, we report the development of a rapid, efcient, and solvent-free procedure for the N-methylation of secondary amines under mechanochemical conditions. After optimization of the milling parameters, a vibrational ball mill was used to synthesize 26 tertiary N-methylated amine derivatives in a short time of 20 min (30 Hz frequency) and high yields ranging from 78 to 95%. An exception was compounds having a hydroxyl...
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Crystal structure, hydrogen bonds, and lattice dynamics in kanemite from first-principles calculations
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Free Convection Heat Transfer from Horizontal Cylinders
PublicationThe results of experimental investigation of free convection heat transfer in a rectangular container are presented. The ability of the commonly accepted correlation equations to reproduce present experimental data was tested as well. It was assumed that the examined geometry fulfils the requirement of no-interaction between heated cylinder and bounded surfaces. In order to check this assumption recently published correlation equations...
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Ultrasound assisted rapid synthesis of mefenamic acid based indole derivatives under ligand free Cu-catalysis: Their pharmacological evaluation
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Ship Resistance Prediction with Artificial Neural Networks
PublicationThe paper is dedicated to a new method of ship’s resistance prediction using Artificial Neural Network (ANN). In the initial stage selected ships parameters are prepared to be used as a training and validation sets. Next step is to verify several network structures and to determine parameters with the highest influence on the result resistance. Finally, other parameters expected to impact the resistance are proposed. The research utilizes...
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BRIEFINGS IN BIOINFORMATICS
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Current Bioinformatics
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Trends in Bioinformatics
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Advances in Bioinformatics
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Review of the Air Force Academy
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Role of Glycosaminoglycans in Procathepsin B Maturation: Molecular Mechanism Elucidated by a Computational Study
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Jacek Oskarbski dr hab. inż.
PeopleAssociate professor (D.SC.Eng.) in the Department of Civil Engineering at the Gdansk University of Technology. Main research areas are traffic modeling and forecasting, transport planning, intelligent transport systems, traffic engineering, and mobility management. A graduate of the University (1994). He worked as road planner in BPBK and Transprojekt Gdański Office (1993-1996). Pposition of assistant in the Highway Engineering...
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Dynamic F-free Coloring of Graphs
PublicationA problem of graph F-free coloring consists in partitioning the vertex set of a graph such that none of the resulting sets induces a graph containing a fixed graph F as an induced subgraph. In this paper we consider dynamic F-free coloring in which, similarly as in online coloring, the graph to be colored is not known in advance; it is gradually revealed to the coloring algorithm that has to color each vertex upon request as well...
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A new index for statistical analyses and prediction of travelling ionospheric disturbances
PublicationTravelling Ionospheric Disturbances (TIDs) are signatures of atmospheric gravity waves (AGWs) observed in changes in the electron density. The analysis of TIDs is relevant for studying coupling processes in the thermosphere–ionosphere system. A new TID index is introduced, which is based on an easy extension of the commonly used approach for TID detection. This TID activity index, which can be applied for individual Global Navigation...
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Kriging-assisted hybrid reliability design and optimization of offshore wind turbine support structure based on a portfolio allocation strategy
PublicationIn recent years, offshore wind power generation technology has developed rapidly around the world, making important contributions to the further development of renewable energy. When designing an Offshore Wind Turbine (OWT) system, the uncertainties in parameters and different types of constraints need to be considered to find the optimal design of these systems. Therefore, the Reliability-Based Design Optimization (RBDO) method...
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The Dynamics of Trade Relations between Ukraine and Romania: Modelling and Forecasting
PublicationThe article examines the monthly dynamics of exports, imports and balance of trade between Ukraine and Romania in the period from 2005 to 2021. Time series from 2015 to 2021 were used for modelling and forecasting (since the date the European Union–Ukraine Association Agreement took effect). Adequate models of the dynamics series of the Box-Jenkins methodology were built: additive models with seasonal component ARIMA (Autoregressive...
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Arbutin: Isolation, X-ray structure and computional studies
PublicationArbutin, an active component originated from Serratula quinquefolia for skin-whitening use and treating skin related allergic inflammation, was characterized by microanalysis, FTIR, UV-Vis, multinuclear NMR spectroscopy, and single crystal X-ray diffraction method. The geometries of the studied compound were optimized in singlet states using the density functional theory (DFT) method with B3LYP functional. Electronic spectra were...
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NUMERICAL ESTIMATION OF HULL HYDRODYNAMIC DERIVATIVES IN SHIP MANOUVERING PREDICTION
PublicationOperating in crowded waterways pose a risk of accidents and disasters due to maneuvering limitations of the ship. In order to predict ship’s maneuvering characteristics at the design stage, model tests are often executed as the most accurate prediction tool. Two approaches can be distinguished here: free running model tests and numerical simulations based on planar motion model with the use of hydrodynamic derivatives obtained...
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The Role of Molecular Structure in Monte Carlo Simulations of the Secondary Electron Yield and Backscattering Coefficient from Methacrylic Acid
PublicationIn this paper, we show the influence of the chemical structure of four different conformers on the secondary electron emission and backscattering of an electron beam from a gel of methacrylic acid. The conformers have different permanent dipole moments, which determines the cross sections for elastic collisions with electrons. The cross sections are used in Monte Carlo simulations of an electron beam, which enters the gel of methacrylic...
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Motion Trajectory Prediction in Warehouse Management Systems: A Systematic Literature Review
PublicationBackground: In the context of Warehouse Management Systems, knowledge related to motion trajectory prediction methods utilizing machine learning techniques seems to be scattered and fragmented. Objective: This study seeks to fill this research gap by using a systematic literature review approach. Methods: Based on the data collected from Google Scholar, a systematic literature review was performed, covering the period from 2016...
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Molecular Simulations of Rhodopsin Tetrameter
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The role of tungsten in formation of active sites for no SCR on the V-W-O catalyst surface — quantum chemical modeling (DFT)
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NOx emission from a two-stroke ship engine. Part 1: Modeling aspect
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Improvement of the Rhizoremediation efficiency of PAHs contaminated soil under cysteine treatment along with modeling
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Numerical and physical modeling of water flow over the ogee weir of the new Niedów barrage
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Determination of Complex Permeability of Silicon Steel for Use in High-Frequency Modeling of Power Transformers
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Population Modeling of Filgrastim PK-PD in Healthy Adults Following Intravenous and Subcutaneous Administrations
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Modeling of effect of plastic deformation on Barkhausen noise and magnetoacoustic emission in iron with 2% silicon
PublicationW modelowaniu zaadaptowano model Alessandro-Beatrice-Bertotti-Montorsi dla opisu ruchu granic nie-180 stopniowych oraz model Jiles-Atherton dla opisu wpływu plastycznej deformacji na natężenie efektu Barkhausena oraz emisji magnetoakustcznej.
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<title>Modeling of broadband light source to use with optical coherent tomography system</title>
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Comparative modeling of shear zone patterns in granular bodies with finite and discrete element method
PublicationW artykule przedstawiono wyniki numeryczne naporu piasku na ściankę szczelną. Obliczenia wykonano stosując metodę elementów dyskretnych i skończonych na bazie mikropolarnego hipoplastycznego prawa materiałowego. Porównanie obu podejść wykonano na poziomie makro i mikro. Wyniki numeryczne porównano także z wynikami doświadczalnymi.
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Geospatial Modeling of the Tombolo Phenomenon in Sopot using Integrated Geodetic and Hydrographic Measurement Methods
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Modeling the electrical characteristics of P3HT:PCBM bulk heterojunction solar cells: Influence of the interface recombination
PublicationThe interface recombination of charge carriers located in the material with lower permittivity (Szmytkowski 2009 Chem.Phys.Lett. 470 123) has been implemented for the first time to calculate the electrical characteristics of the donor-acceptor P3HT:PCBM bulk heterojunction solar cell. In order to estimate the photocurrent density in this system, a simple analytical formula has been derived. We have obtained a very good agreement...