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Search results for: VARIABLE-FIDELITY MODELING
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Molecular dynamics study of 4-OH-phenylacetyl- D -Y(Me)FQNRPR-NH 2 selectivity to V1a receptor
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A hypothesis for GPCR activation
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Attaching an alkali metal atom to an alkaline earth metal oxide (BeO, MgO, or CaO) yields a triatomic metal oxide with reduced ionization potential and redirected polarity
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Functionalization of the transition metal oxides FeO, CoO, and NiO with alkali metal atoms decreases their ionization potentials by 3–5 eV
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R&D in a post centrally-planned economy: The macroeconomic effects in Poland
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Molecular dynamics of fentanyl bound to μ-opioid receptor
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Instability of 2,2-di(pyridin-2-yl)acetic acid. Tautomerization versus decarboxylation
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Computational studies of intermolecular interactions in aqueous solutions of poly(vinylmethylether)
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Long range molecular dynamics study of regulation of eukaryotic glucosamine-6-phosphate synthase activity by UDP-GlcNAc
PublicationGlucosamine-6-phosphate (GlcN-6-P) synthase catalyses the first and practically irreversible step in hexosamine metabolism. The final product of this pathway, uridine 5' diphospho N-acetyl-D-glucosamine (UDPGlcNAc), is an essential substrate for assembly of bacterialand fungal cell walls. Moreover, the enzyme is involved in phenomenon of hexosamine induced insulin resistance in type II diabetes, which makes it a potential target...
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Molecular dynamics simulations of the growth of poly(chloro-para-xylylene) films
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A unified coarse-grained model of biological macromolecules based on mean-field multipole–multipole interactions
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A Hierarchical Multiscale Approach to Protein Structure Prediction: Production of Low‐Resolution Packing Arrangements of Helices and Refinement of the Best Models with a United‐Residue Force Field
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Study of the Interactions between Neurophysin II and Dipeptide Ligand by Means of Molecular Dynamics
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Optimal Distribution of the Nonoverlapping Conducting Disks
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Conductivity of Fibre Composites with Fractures on the Boundary of Inclusions
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Molecular dynamics simulations of the growth of poly (chloro-para-xylylene) films.
PublicationParylene C, poly(chloro-para-xylylene) is the most widely used member of the parylene family due to its excellent chemical and physical properties. In this work we analyzed the formation of the parylene C film using molecular mechanics and molecular dynamics methods. A five unit chain is necessary to create a stable hydrophobic cluster and to adhere to a covered surface. Two scenarios were deemed to take place. The obtained results...
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A first-principles study of electronic and magnetic properties of 4d transition metals doped in Wurtzite GaN for spintronics applications
PublicationWe studied the electronic and magnetic properties of wurtzite GaN (w-GaN) doped with different concentrations of the 4d transition metal ions Nb, Mo, and Ru. We incorporated spin-polarized plane-wave density functional theory within an ultrasoft pseudopotential formalism. The 4d transition metals were doped at different geometrical sites to determine the geometry with the lowest total energy and the one that induced the largest...
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Polymerization of chloro-p-xylylenes, quantum-chemical study
PublicationThe p-xylylene monomers of parylene N, C and D have similar high polymerization reactivity. For effective copolymerization processes this fact is basically a draw- back and for instance the copolymerization with styrene doesn't go at all (Corley et al. J Pol Sc 13(68):137156, 1954). Substitution of terminal hydrogen atoms by chlorine atoms reduces reactivity dramatically. 7,7,8,8-tetrachloro-p- xylylene and 2,5,7,7,8,8-hexachloro-p-xylylene...
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The effective elastic properties of human trabecular bone may be approximated using micro-finite element analyses of embedded volume elements.
PublicationBoundary conditions (BCs) and sample size affect the measured elastic properties of cancellous bone. Samples too small to be representative appear stiffer under kinematic uniform BCs (KUBCs) than under periodicity-compatible mixed uniform BCs (PMUBCs). To avoid those effects, we propose to determine the effective properties of trabecular bone using an embedded configuration. Cubic samples of various sizes (2.63, 5.29, 7.96, 10.58...
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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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Binding free energy of selected anticancer compounds to DNA - theoreticalcalculations
PublicationPraca dotyczy swobodnej energii wiązania z DNA trzech związków o działaniu przeciwnowotworowym (mitoksantronu i dwóch pochodnych pirymidoakrydyny). Obliczenia wykorzystywały metody Poissona-Boltzmanna (udział elektrostatyczny) i metody SASA (udział nieelektrostatyczny). W wyniku badań zaproponowano struktury kompleksów jakie tworzą badane ligandy z DNA.
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Young’s modulus distribution in the FEM models of bone tissue
PublicationThis paper presents how differences of Young’s modulus in adjacent finite elements typical for organic materials such as bone tissue, influence stress calculating. Emphasizing high computational cost of variable Young’s modulus in parts of the model, where the number of finite elements has been raised, the authors wants to prove that new model of finite element which has variable Young’s modulus in its volume needs to be created....
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Computationally Efficient Multi-Objective Optimization of and Experimental Validation of Yagi-Uda Antenna
PublicationIn this paper, computationally efficient multi-objective optimization of antenna structures is discussed. As a design case, we consider a multi-parameter planar Yagi-Uda antenna structure, featuring a driven element, three directors, and a feeding structure. Direct optimization of the high-fidelity electromagnetic (EM) antenna model is prohibitive in computational terms. Instead, our design methodology exploits response surface...
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TECHNIKI CAD W INŻYNIERII ELEKTRYCZNEJ - WYBRANE ZAGADNIENIA
PublicationW pracy przedstawiono różne techniki CAD (ang. Computer Aided Design) wykorzystywane w inżynierii elektrycznej dla potrzeb komputerowego modelowania 3D przetworników elektromechanicznych. Wirtualne modele 3D różnych urządzeń są użyteczne nie tylko przy opracowywaniu dokumentacji technicznej ale są także wykorzystywane w obliczeniach inżynierskich:...
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Rafał Ossowski dr inż.
PeopleRafał Ossowski (born June 8th, 1973 in Chojnice) – expert in soil mechanics and geotechnics, mainly in field of numerical modeling and research on anthropogenic soils. Author and coauthor of publications on numerical modeling in soil mechanics, field soil investigation and application of anthropogenic soils in context of so-called "green geotechnics". In 1992–1997 he studied at the Faculty of Hydrotechnics GUT (renamed: Faculty...
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Adenoma of nipple - Female, 33 - Tissue image [4120730022879831]
Open Research DataThis is the histopathological image of BREAST tissue sample obtained in Medical University Gdańsk and deposited in ZMDL-GUMED. The sample image was taken using: Pannoramic 250 3DHistech slide scanner (20x magnification) and saved to DICOM format.
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Linear Micropolar Elasticity Analysis of Stresses in Bones Under Static Loads
PublicationWe discuss the finite element modeling of porous materials such as bones using the linear micropolar elasticity. In order to solve static boundary-value problems, we developed new finite elements, which capture the micropolar behavior of the material. Developed elements were implemented in the commercial software ABAQUS. The modeling of a femur bone with and without implant under various stages of healing is discussed in details
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Quantum superadditivity in linear optics networks: Sending bits via multiple-access Gaussian channels
PublicationSuperadditivity effects of communication capacities are known in the case of discrete variable quantum channels. We describe the continuous variable analog of one of these effects in the framework of Gaussian multiple access channels (MACs). Classically, superadditivity-type effects are strongly restricted: For example, adding resources to one sender is never advantageous to other senders in sending their respective information...
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Analysis of possible application of high-temperature nuclear reactors to contemporary large-output steam power plants on ships
PublicationThis paper is aimed at analysis of possible application of helium to cooling high-temperature nuclear reactor to be used for generating steam in contemporary ship steam-turbine power plants of a large output with taking into account in particular variable operational parameters. In the first part of the paper types of contemporary ship power plants are presented. Features of today applied PWR reactors and proposed HTR reactors...
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Interaction Between Storm Water Conduit Flow and Overland Flow for Numerical Modelling of Urban Area Inundation
PublicationNowadays we can observe increasing frequency of inundations in cities. This makes accurate predicting of inundations more important than ever. Numerical modeling of this issue requires complex approach with simultaneous calculations of pipe flow and surface flow. In this paper, after a short review of known methods used for solving pipe and surface flow, we will try to answer the question if presented methods would be sufficiently...
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Recent advances in 3D bioprinted tumor models for personalized medicine
PublicationCancerous tumors are among the most fatal diseases worldwide, claiming nearly 10 million lives in 2020. Due to their complex and dynamic nature, modeling tumors accurately is a challenging task. Current models suffer from inadequate translation between in vitro and in vivo results, primarily due to the isotropic nature of tumors and their microenvironment's relationship. To address these limitations, hydrogel-based 3D bioprinting...
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Experimental study of the post tensioned prestressed concrete corbels
PublicationThe results of experimental investigation of 6 symmetrical double prestressed corbels of variable shear span to depth ratio and variable location of prestressing bars are presented in the paper. The post ten- sioned corbels were prestressed with Macalloy 1030 bars of 25 mm in diameter. The results of the tests were compared with the cracking and load carrying capacity of corbels reinforced with passive reinforce- ment. As a result...
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Results and models for Novel high frequency components with non-conventional shape employing smooth geometry deformation of 3D solid with FFD
Open Research DataThe project aims to investigate the possibility of developing and manufacturing novel high frequency devices having non-standard geometries, allowing for improved electromagnetic performance over what is achievable with currently available design tools. The non-conventional geometry will be obtained by employing the free-form shape deformation technique...
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Residue-Pole Methods for Variability Analysis of S-parameters of Microwave Devices with 3D FEM and Mesh Deformation
PublicationThis paper presents a new approach for variability analysis of microwave devices with a high dimension of uncertain parameters. The proposed technique is based on modeling an approximation of system by its poles and residues using several modeling methods, including ordinary kriging, Adaptive Polynomial Chaos (APCE), and Support Vector Machine Regression (SVM). The computational cost is compared with the traditional Monte-Carlo...
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Port-based approach to distributed transfer function method
PublicationIn the paper there is presented an uniform, port-based approach to modeling of both lumped and distributed parameter systems. Port-based model of distributed system has been defined by application of distributed transfer function method (DTFM). The approach proposed combines versatility of port - based modeling and accuracy of distributed transfer function method. It enables to formulate appropriate input data for computer analysis...
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Cezary Orłowski prof. dr hab. inż.
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Hazards of a flooding event in the city of Gdansk and possible forms of preventing the phenomenon – case study
PublicationThe main objective is to examine the urban flood hazard in the city of Gdansk and to determine the possibilities of preventing this phenomenon. Hydrological and hydraulic modeling was used for the case study analysis of urban flood in Strzyża basin, applying the HEC-HMS and HEC-RAS systems. The result of modeling with the assumption of torrential rainfall with a duration of t = 1 h (from 35 to 58 mm) is the probability of pluvial...
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Uproszone modelowanie sieci dystrybucyjnej na potrzeby analiz przyłączeniowych
PublicationW artykule przedstawiono rozważania na temat sposobu modelowania sieci średniego (SN) i niskiego (nn) napięcia na potrzeby wykonywania analiz przyłączeniowych przez operatorów sieci dystrybucyjnej. Przeprowadzono dyskusję na temat możliwych do wykonania uproszczeń w modelowaniu sieci, które są do zaakceptowania z punktu widzenia uzyskiwanego wyniku końcowego. Głównym elementem wymuszającym uproszenia w modelowaniu jest środowisko...
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Vipin Kumar Oad mgr. inż.
PeopleVipin Kumar Oad has a Master of Science Degree in Integrated Water Resources Management (IWRM) and a Bachelor of Engineering Degree in Agriculture. During his MS studies, he achieved an opportunity to visit the United States of America and study one semester at The University of Utah, USA. Currently, he's pursuing his Ph.D. in Civil Engineering and Transport at the Gdansk University of Technology, Gdansk, Poland. His research interests...
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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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Homoclinic orbits for an almost periodically forced singular Newtonian system in R^3
Publication. This work uses a variational approach to establish the existence of at least two homoclinic solutions for a family of singular Newtonian systems in R^3 which are subjected to almost periodic forcing in time variable
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Problemy modelowania liczby podróży generowanych i absorbowanych na przykładzie Gdańska
PublicationJedną z podstawowych danych niezbędnych do planowania elementów systemu transportowego jest informacja o liczbie podróży odbywanych na analizowanym obszarze. Dane te uzyskiwane są najczęściej za pomocą symulacyjnych modeli transportowych. Jednym z istotnych elementów i pierwszym etapem najczęściej stosowanego, klasycznego modelu czterostopniowego jest modelowanie liczby podróży generowanych i absorbowanych, podczas którego to...
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Effect of tube bundle arrangement on performance of shell-and-tube latent heat storage system
PublicationThis work presents the results of experimental investigation on charging and discharging of latent heat storage systems (LHSS) in the form of shell-and-tube heat exchangers with a variable arrays of the tube bundles. The tests included two tube arrangements – in-line and triangular (staggered), a variable number of tubes in a bundle, two pitch ratios, and different tube positions in a bundle. Three commercial products (LTP56, RT54HC,...
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On Adaptive Spectrum Estimation of Multivariate Autoregressive Locally Stationary Processes
PublicationAutoregressive modeling is a widespread parametricspectrum estimation method. It is well known that, in the caseof stationary processes with unknown order, its accuracy canbe improved by averaging models of different complexity usingsuitably chosen weights. The paper proposes an extension of thistechnique to the case of multivariate locally stationary processes.The proposed solution is based on local autoregressive...
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Bounded solutions of odd nonautonomous ODE
PublicationBorsuk-Ulam type argument is used in order to prove exstence of nontrivial bounded solutions to some nonautonomous differential euations which are odd with respect to the spatial variable. A Poincare compactification trick is also applied.
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Workers, Firms and Task Heterogeneity in International Trade Analysis: An Example of Wage Effects of Trade Within GVC.
PublicationObjective: The main aim of this article is to present how the heterogeneity of workers, firms, and tasks can be incorporated into empirical international trade analysis. In particular, we provide an empirical example in which we aim to quantify the reliance on foreign value added (FVA) within Global Value Chains (GVC) on wages. Research Design & Methods: We estimate a Mincerian wage model augmented with a measure of foreign value...
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Simulations of freshwater lens recharge and salt/freshwater interfaces using the HYDRUS and SWI2 packages for MODFLOW
PublicationThe paper presents an evaluation of the combined use of the HYDRUS and SWI2 packages for MODFLOW as a potential tool for modeling recharge in coastal aquife rs subject to saltwater intrusion. The HYDRUS package for MODFLOW solves numerically the one-dimensional form of the Richards equation describing water flow in variably- saturated media. The code computes groundwater recharge to or...
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Effect of Tube Bundle Arrangement on the Performance of PCM Heat Storage Units
PublicationThe results of comprehensive study on charging and discharging of latent heat storage systems (LHSS) are presented. The multi tube shell-and-tube unit with a variable layouts of the tube bundles are examined. Two tube arrangements – in-line and staggered are tested. A variable number of tubes and different tube positions in a bundle are investigated. Moreover, two pitch ratios are studied. Three commercially available substances...
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Taq DNA polymerase fused with DNA binding protein with increased resistance to inhibitors from clinical samples
PublicationNowadays PCR method is commonly used in molecular diagnostic. However, in many cases PCR is limited, by the presence of inhibitory substances in biological, soil or food samples Efficiency and fidelity of amplification is strongly connected with DNA polymerase and reaction conditions. To meet the requirements of modern diagnostic methods it is essential to seeking for new DNA polymerases with better properties useful in these field....
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Borderline Brenner tumor - Female, 62 - Tissue image [10010729534328621]
Open Research DataThis is the histopathological image of OVARY tissue sample obtained in Medical University Gdańsk and deposited in ZMDL-GUMED. The sample image was taken using: Pannoramic 250 3DHistech slide scanner (20x magnification) and saved to DICOM format.