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Search results for: Molecular dynamics simulations
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Molecular & Cellular Toxicology
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JOURNAL OF MOLECULAR EVOLUTION
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MOLECULAR IMAGING AND BIOLOGY
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JOURNAL OF MOLECULAR BIOLOGY
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JOURNAL OF MOLECULAR MODELING
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MOLECULAR AND CELLULAR BIOLOGY
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JOURNAL OF MOLECULAR LIQUIDS
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Molecular and Integrative Toxicology
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MOLECULAR ASPECTS OF MEDICINE
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MOLECULAR HUMAN REPRODUCTION
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JOURNAL OF MOLECULAR HISTOLOGY
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JOURNAL OF MOLECULAR RECOGNITION
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Molecular Medicine Reports
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MOLECULAR BIOLOGY OF THE CELL
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MOLECULAR GENETICS AND GENOMICS
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MOLECULAR CANCER THERAPEUTICS
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MOLECULAR AND BIOCHEMICAL PARASITOLOGY
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TRENDS IN MOLECULAR MEDICINE
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RMS-based damage detection in reinforced concrete beams: numerical simulations
PublicationImage-based damage detection methods using guided waves are well known and widely applied approaches in structural diagnostics. They are usually utilized in detection of surface damages or defects of plate-like structures. The article presents results of the study of applicability of imaging wave-based methods in detection in miniscule internal damage in the form of debonding. The investigations were carried out on numerical models...
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Modelling of soft fault propagation in sequential circuits by fuzzy-logic simulations
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Star Polymers vs. Dendrimers: Studies of the Synthesis Based on Computer Simulations
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Numerical simulations of space-time conditional random fields of ground motions
PublicationArtykuł przedstawia metodę modelowania stochastycznego efektu propagacji fali sejsmicznej z wykorzystaniem przestrzenno-czasowej funkcji korelacji pola losowego trzęsienia ziemi. Metodę wykorzystano do generacji nieznanych historii czasowych trzęsienia w wybranych punktach na podstawie znanego rejestru w jednym miejscu. Wyniki pokazały, iż zastosowanie zaproponowanej metody prowadzi do relatywnie małych błędów symulacji.
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Verification of geotechnical numerical simulations by model tests using PIV technique
PublicationPrzedstawiono metodykę i wyniki badań modelowych stateczności fundamentów bezpośrednich posadowionych w sąsiedztwie kątowych ścian oporowych. Dla takiego złożonego układu fundament - obciążenie - podłoże gruntowe wykonano badania modelowe w płaskim stanie odkształcenia na gruncie naturalnym i analogowym. Trajektorie i izopola przemieszczeń oraz progresywny rozwój kształtu i zasięgu powierzchni poślizgu określono techniką PIV.
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A simplified behavioral MOSFET model based on parameters extraction for circuit simulations.
PublicationThe paper presents results on behavior modeling of general purpose Metal-Oxide Semiconductor Field-Effect Transistor (MOSFET) for simulation of power electronics systems requiring accuracy both in steady-state and in switching conditions. Methods of parameters extraction including nonlinearity of parasitic capacitances and steady-state characteristics are based on manufacturer data sheet and externally measurable characteristics....
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Numerical simulations of transonic flow with film cooling and jet vortex generators
PublicationW pracy przedstawiono wyniki obliczeń przepływu transonicznego na stronie ssącej łopatki turbiny gazowej. Obliczenia wykonano dla geometrii komory pomiarowej w tunelu transonicznym IMP PAN, zaprojektowanej tak, aby odwzorować warunki przepływowe istniejące w palisadzie turbinowej. Przedstawiono wyniki obliczeń przepływu z zastosowaniem otworów chłodzących (film cooling) oraz strumieniowych generatorów wirów. Porównano je z danymi...
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An Enhanced Reduced Basis Method for Wideband Finite Element Method Simulations
PublicationIn this paper, we present a novel strategy for selecting expansion points in the reduced basis method. A single computation of the error estimator is used to select a few expansion points in the multi-parameter space simultaneously. The number of selected points is determined adaptively, based on the accuracy of the current reduced model. The reliability and efficiency of this proposed approach are illustrated by numerical tests...
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Reduced-Cost Microwave Design Closure by Multi-Resolution EM Simulations and Knowledge-Based Model Management
PublicationParameter adjustment through numerical optimization has become a commonplace of contemporary microwave engineering. Although circuit theory methods are ubiquitous in the development of microwave components, the initial designs obtained with such tools have to be further tuned to improve the system performance. This is particularly pertinent to miniaturized structures, where the cross-coupling effects cannot be adequately accounted...
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Virulence, antifungal susceptibility and molecular mechanisms of echinocandin resistance among Candida isolates recovered from clinical specimens
PublicationFungi of the genus Candida belong to the natural microflora of healthy individuals. However, they can also be a cause of opportunistic infections especially among patients with an impaired immune system. The first line therapy of Candida infections is based on triazoles. However, in recent years there an increase of azole resistant Candida spp., in particular C. glabrata and C. krusei, has been observed. For this reason, echinocandin...
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Combining X-ray tomogrpahy imaging and DEM simulations to investigate granular material flow during silo discharging
PublicationEven after few decades of research, the study of particle motion taking place during silo discharging hasn’t been fully addressed, both experimentally and numerically, because of nontrivial behaviors that occur during associated flow patterns. For instance, discrete element method (DEM) has shown good qualitative prediction potential of velocity profile, but, on the other hand, frequently failed to match quantitatively experimental...
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Selection of material for X-ray tomography analysis and DEM simulations: comparison between granular materials of biological and non-biological origins
PublicationPhysical properties and X-ray tomography images of five different granular materials: glass bead, glass grit, short grain white rice, sorghum and clay granules (Seramis) are investigated to select the most promising materials for numerical simulations and time-lapse X-ray tomography imaging. The examined materials represent granular materials of non-biological origin (glass bead, glass grit and Seramis) and granular plant materials...
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Molecular basis of the low activity of antitumor anthracenediones, mitoxantrone and ametantrone, in oxygen radical generation catalyzed by NADH dehydrogenase. Enzymatic and molecular modelling studies
PublicationSyntetyczne antracenodionowe leki przeciwnowotworowe, w przeciwieństwie do antybiotyków antracyklinowych, charakteryzują się słabym wytwarzaniem wolnych rodników w układach z dehydrogenazą NADH. Wyniki prezentowane w artykule wskazują, że ani potencjał redukcyjny, ani konformacja łańcuchów bocznych, ani energie orbitali granicznych (LUMO i HOMO) nie determinują zdolności antracenedionów do stymulacji wytwarzania reaktywnych form...
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An interval estimator for chlorine monitoring in drinking water distribution systems under uncertain system dynamics, inputs and chlorine concentration measurement errors
PublicationThe design of an interval observer for estimation of unmeasured state variables with application to drinking water distribution systems is described. In particular, the design process of such an observer is considered for estimation of the water quality described by the concentration of free chlorine. The interval observer is derived to produce the robust interval bounds on the estimated water quality state variables. The stability...
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JOURNAL OF ECONOMIC DYNAMICS & CONTROL
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Journal of Dynamics and Differential Equations
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Nonlinear Dynamics Psychology and Life Sciences
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International Journal of Spray and Combustion Dynamics
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Journal of Coupled Systems and Multiscale Dynamics
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Contemporary Islam-Dynamics of Muslim Life
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FDMP-Fluid Dynamics & Materials Processing
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International Journal of System Dynamics Applications
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International Journal on Food System Dynamics
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Group Dynamics: Theory, Research, and Practice
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INTERNATIONAL JOURNAL OF COMPUTATIONAL FLUID DYNAMICS
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International Journal of Structural Stability and Dynamics
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Low-Cost Design Optimization of Microwave Passives Using Multi-Fidelity EM Simulations and Selective Broyden Updates
PublicationGeometry parameters of contemporary microwave passives have to be carefully tuned in the final stages of their design process to ensure the best possible performance. For reliability reasons, the tuning has to be to be carried out at the level of full-wave electromagnetic (EM) simulations. This is because traditional modeling methods are incapable of quantifying certain phenomena that may affect operation and performance of these...
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Electron-Induced Decomposition of Uracil-5-yl O-(N,N-dimethylsulfamate): Role of Methylation in Molecular Stability
PublicationThe incorporation of modified uracil derivatives into DNA leads to the formation of radical species that induce DNA damage. Molecules of this class have been suggested as radiosensitizers and are still under investigation. In this study, we present the results of dissociative electron attachment to uracil-5-yl O-(N,N-dimethylsulfamate) in the gas phase. We observed the formation of 10 fragment anions in the studied range of electron...
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Au nanostructures coated with a ultrathin film of Al2O3 - measurements and FDTD simulations
Open Research DataGold plasmonic platforms have been coated with an ultra-thin films of aluminium oxide. Optical measurements, showing the influence of the thickness of Al2O3 on plasmon resonance position. The observed red-shift of the resonance location with the increase of the thickness of the Al2O3 film, can be explained by the change in the dielectric function of...
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Novel 1,2,3-Triazole Derivatives as Mimics of Steroidal System—Synthesis, Crystal Structures Determination, Hirshfeld Surfaces Analysis and Molecular Docking
PublicationHerein, we present the synthesis and crystal structures determination of five 4-(1-phenyl-1H-1,2,3-triazol-4-yl)phenol derivatives containing halogen atoms, 6a–e, which may be used as an excellent mimic of steroids in the drug development process. Good quality crystals obtained for all of the synthesized compounds allowed the analysis of their molecular structures. Subsequently, the determined crystal structures were used to calculate...
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Experimental and Computational Fluid Dynamics Studies on Straight and U-Bend Double Tube Heat Exchangers with Active and Passive Enhancement Methods
PublicationIn this work, the authors wanted to demonstrate the possibility to increase the heat transfer efficiency by using simple wire coil inserts to create turbulent flow in the boundary layer as well as air blowing into the annulus of the pipe. Experimental investigations were carried out for four heat exchanger constructions, i.e., plain double tube, turbulized double tube, plain U-bend double tube, U-tube with turbulator, plain double...
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Experimental and Numerical Study on Dynamics of Two Footbridges with Different Shapes of Girders
PublicationThe paper presents the experimental and numerical results of the dynamic system identification and verification of the behavior of two footbridges in Poland. The experimental part of the study involved vibration testing under different scenarios of human-induced load, impulse load, and excitations induced by vibration exciter. Based on the results obtained, the identification of dynamic parameters of the footbridges was performed...