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Wyniki wyszukiwania dla: XRD MOLECULAR STRUCTURES
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Thermodynamics and kinetics of amphotericin B self-association in aqueous solution characterized in molecular detail
PublikacjaAmphotericin B (AmB) is a potent but toxic drug commonly used to treat systemic mycoses. Its efficiency as a therapeutic agent depends on its ability to discriminate between mammalian and fungal cell membranes. The association of AmB monomers in an aqueous environment plays an important role in drug selectivity, as oligomers formed prior to membrane insertion – presumably dimers – are believed to act differently on fungal (ergosterol-rich)...
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Patryk Ziółkowski dr inż.
OsobyAbsolwent Wydziału Inżynierii Lądowej i Środowiska Politechniki Gdańskiej, w specjalności Konstrukcje Budowlane i Inżynierskie. Pracuje na stanowisku adiunkta w Katedrze Konstrukcji Inżynierskich. Brał udział w projektach międzynarodowych, w tym projektach dla Ministerstwa Transportu stanu Alabama (2015), jest także laureatem grantu Fundacji Kościuszkowskiej na prowadzanie badań w USA, który zrealizował w 2018 roku. Współautor...
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Image-based numerical modeling of the tensile deformation behavior and mechanical properties of additive manufactured Ti–6Al–4V diamond lattice structures
PublikacjaThis work concerns the numerical modeling of the deformation process and mechanical properties of structures obtained by the additive method laser power bed fusion (LPBF). The investigation uses diamond structures of Ti–6Al–4V titanium implantation alloy with various relative densities. To model the process of tensile deformation of the materials, geometric models were used, mapping the realistic shape of the examined structures....
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On Improved-Reliability Design Optimization of High-Frequency Structures Using Local Search Algorithms
PublikacjaThe role of numerical optimization has been continuously growing in the design of high-frequency structures, including microwave and antenna components. At the same time, accurate evaluation of electrical characteristics necessitates full-wave electromagnetic (EM) analysis, which is CPU intensive, especially for complex systems. As rigorous optimization routines involve repetitive EM simulations, the associated cost may be significant....
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Investigating the Effects of Geometrical Parameters of Re-Entrant Cells of Aluminum 7075-T651 Auxetic Structures on Fatigue Life
PublikacjaIn this study, the effects of two geometrical parameters of the re-entrant auxetic cells, namely, internal cell angle (θ) and H/L ratio in which H is the cell height, and L is the cell length, have been studied on the variations of Poisson’s ratio and fatigue life of Aluminum 7075-T6 auxetic structures. Five different values of both the H/L ratio and angle θ were selected. Numerical simulations and fatigue life predictions have...
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Silica In Silico: A Molecular Dynamics Characterization of the Early Stages of Protein Embedding for Atom Probe Tomography
PublikacjaA novel procedure for the application of atom probe tomography (APT) to the structural analysis of biological systems, has been recently proposed, whereby the specimen is embedded by a silica matrix and ablated by a pulsed laser source. Such a technique, requires that the silica primer be properly inert and bio-compatible, keeping the native structural features of the system at hand, while condensing into an amorphous, glass-like...
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Formation of Protein Networks between Mucins: Molecular Dynamics Study Based on the Interaction Energy of the System
PublikacjaMolecular dynamics simulations have been performed for a model aqueous solution of mucin. As mucin is a central part of lubricin, a key component of synovial fluid, we investigate its ability to form cross-linked networks. Such network formation could be of major importance for the viscoelastic properties of the soft-matter system and crucial for understanding the lubrication mechanism in articular cartilage. Thus,the inter- and...
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Prediction of Overall In Vitro Microsomal Stability of Drug Candidates Based on Molecular Modeling and Support Vector Machines. Case Study of Novel Arylpiperazines Derivatives
PublikacjaOther than efficacy of interaction with the molecular target, metabolic stability is the primary factor responsible for the failure or success of a compound in the drug development pipeline. The ideal drug candidate should be stable enough to reach its therapeutic site of action. Despite many recent excellent achievements in the field of computational methods supporting drug metabolism studies, a well-recognized procedure to model...
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The XRD diffraction patterns of Ce0.9Gd0.1O2 prepared using modified Pechini/EDTA method
Dane BadawczeThe dataset includes XRD patterns of Ce0.9Gd0.1O2-s nanopowder (nanoparticles) prepared using modified Pechini method consisting of CA (citric acid), PEG (propylene glycol) and EDTA. Exact amount of metal nitrates were dissolved in water followed by addition of gelling agents and heated to 100C. Obtained gel was calcined at 600C for 4h. The powder...
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Shaking table experimental study on the effectiveness of polymer bearings for seismic isolation of structures
PublikacjaSeismic isolation has been recognised to be a very effective way of protecting structures from damage during earthquakes. It allows us to extend the natural period of the structure and therefore avoid resonance with the ground motion. Moreover, by increasing damping in the isolation devices, more energy can be dissipated and thus the structural response can be further reduced. The aim of this paper is to show the results of the...
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Kriging metamodels and design re‐utilization for fast parameter tuning of antenna structures
PublikacjaThe paper addresses the problem of computationally efficient electromagnetic (EM)‐driven design closure of antenna structures. The foundations of the presented approach are fast kriging interpolation metamodels, utilized for two purposes: (a) producing a good starting point for further parameter tuning, and (b) yielding a reasonable Jacobian matrix estimate to jump‐start the optimization procedure. The models are rendered using...
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XRD (X-ray Diffraction) patterns of PMH, PMD and simulated MIL-53(Al)
Dane BadawczeThese data contain XRD (X-ray Diffraction) patterns of PMH, PMD and simulated MIL-53(Al). The results were recorded by a Philipsdiffractometer using Cu Ka radiation. Sample abbreviations (PMH, PMD, MIL-53(Al)) are in agreement with the markings used in the linked publication.
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Molecular biaxiality determines the helical structure – infrared measurements of the molecular order in the nematic twist-bend phase of difluoro terphenyl dimer
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A higher order transversely deformable shell-type spectral finite element for dynamic analysis of isotropic structures
PublikacjaThis paper deals with certain aspects related to the dynamic behaviour of isotropic shell-like structures analysed by the use of a higher order transversely deformable shell-type spectral finite element newly formulated and the approach known as the Time-domain Spectral Finite Element Method (TD-SFEM). Although recently this spectral approach is reported in the literature as a very powerful numerical tool used to solve various...
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Conformational studies of [Nphe5]SFTI-1 by means of 2D NMR spectroscopy in conjunction with molecular dynamics calculations
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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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Are the short cationic lipopeptides bacterial membrane disruptors? Structure-Activity Relationship and molecular dynamic evaluation
PublikacjaShort cationic lipopeptides are amphiphilic molecules that exhibit antimicrobial activity mainly against Grampositives. These compounds bind to bacterial membranes and disrupt their integrity. Here we examine the structure-activity relation (SAR) of lysine-based lipopeptides, with a prospect to rationally design more active compounds. The presented study aims to explain how antimicrobial activity of lipopeptides is affected by...
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XRD, DTA and luminescence measurements of B2O3-Bi2O3-AlF3 glasses doped with Eu3+, Tb3+ and Tm3+ ions
Dane BadawczeThe DataSet contains the XRD,DTA and luminescence measurements for the B2O3-Bi2O3-AlF3 glass system. Samples were prepared by the conventional melt quenching technique. Starting materials were melted in porcelain crucibles at 950 oC for 20 min. XRD and DTA data were collected for 50B2O3-50Bi2O3,45B2O3-45Bi2O3+10AlF3 and 40B2O3-40Bi2O3+20AlF3 glasses....
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Rapid Yield Estimation and Optimization of Microwave Structures Exploiting Feature-Based Statistical Analysis
PublikacjaIn this paper, we propose a simple, yet reliable methodology to expediteyield estimation and optimization of microwave structures. In our approach,the analysis of the entire response of the structure at hand (e.g., $S$-parameters asa function of frequency) is replaced by response surface modeling of suitablyselected feature points. On the one hand, this is sufficient to determinewhether a design satisfies given performance specifications....
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The XRD diffraction pattern of interdiffusion test in the CLO-NiO-YSZ system (30wt.%YSZ)
Dane BadawczeThe dataset includes the XRD pure diffraction pattern of the interdiffusion system consisting of CLO (Ce0.8La0.2O2), NiO and 8YSZ (8mol.% Y2O3 stabilized ZrO2). The mixture contains equal amounts of CLO and NiO as well as 30wt.% 8YSZ. Samples were sintered at 1400 oC. The reaction between CLO and YSZ is visible.
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The XRD diffraction pattern of interdiffusion test in the CLO-NiO-YSZ system (10wt.%YSZ)
Dane BadawczeThe dataset includes the XRD pure diffraction pattern of the interdiffusion system consisting of CLO (Ce0.8La0.2O2), NiO and 8YSZ (8mol.% Y2O3 stabilized ZrO2). The mixture contains equal amounts of CLO and NiO as well as 10wt.% 8YSZ. Samples were sintered at 1400 oC. The reaction between CLO and YSZ is visible.
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The XRD diffraction pattern of interdiffusion test in the CLO-NiO-YSZ system (20wt.%YSZ)
Dane BadawczeThe dataset includes the XRD pure diffraction pattern of the interdiffusion system consisting of CLO (Ce0.8La0.2O2), NiO and 8YSZ (8mol.% Y2O3 stabilized ZrO2). The mixture contains equal amounts of CLO and NiO as well as 20wt.% 8YSZ. Samples were sintered at 1400 oC. The reaction between CLO and YSZ is visible.
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Theoretical and experimental analysis of guided wave propagation in plate-like structures with sinusoidal thickness variations
PublikacjaGuided waves have attracted significant attention for non-destructive testing (NDT) and structural health monitoring (SHM) due to their ability to travel relatively long distances without significant energy loss combined with their sensitivity to even small defects. Therefore, they are commonly used in damage detection and localization applications. The main idea of incorporating guided waves in NDT and SHM is based on processing...
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Molecular basis of the osmolyte effect on protein stability: a lesson from the mechanical unfolding of lysozyme
PublikacjaOsmolytes are a class of small organic molecules that shift the protein folding equilibrium. For this reason, they are accumulated by organisms under environmental stress, and find applications in biotechnology where proteins need to be stabilized or dissolved. However, despite years of research, debate continues over the exact mechanisms underpinning the stabilizing and denaturing effect of osmolytes. Here, we simulated the mechanical...
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Solubility of dapsone in deep eutectic solvents: Experimental analysis, molecular insights and machine learning predictions
PublikacjaBackground. Dapsone (DAP) is an anti-inflammatory and antimicrobial active pharmaceutical ingredient used to treat, e.g., AIDS-related diseases. However, low solubility is a feature hampering its efficient use. Objectives. First, deep eutectic solvents...
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Mechanical properties of cement pastes containing pristine and silica-coated bismuth oxide (Bi2O3) and gadolinium oxide (Gd2O3) structures
Dane BadawczeExcel file containing raw mechanical (compressive strength) data of cement pastes containing variable amount of Bi2O3, Gd2O3, Bi2O3-SiO2 and Gd2O3-SiO2 structures. Sample designation in the Excel file is in line with sample designation in the manuscript associated with dataset.
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Accurate Modeling of Antenna Structures by Means of Domain Confinement and Pyramidal Deep Neural Networks
PublikacjaThe importance of surrogate modeling techniques has been gradually increasing in the design of antenna structures over the recent years. Perhaps the most important reason is a high cost of full-wave electromagnetic (EM) analysis of antenna systems. Although imperative in ensuring evaluation reliability, it entails considerable computational expenses. These are especially pronounced when carrying out EM-driven design tasks such...
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The XRD diffraction patterns of reduced LSCNT prepared using two methods and two sintering temperatures
Dane BadawczeThe dataset includes XRD diffraction patterns of La0.27Sr0.54Ce0.09Ni0.1Ti0.9O3-s produced using two methods, namely organic (citrate assisted) and Pechini sintered at 1000 or 1200oC under air atmosphere and reduced at 900 for 12 h in wet H2.
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Meander microstrip line with defected ground structures
PublikacjaW artykule omówiono koncepcję miniaturyzacji sekcji linii mikropaskowej poprzez modyfikację brzegu linii oraz warstwy metalizacji masy. W pracy zaprezentowano projekt oraz wyniki eksperymentu sprzęgacza gałęziowego skonstruowanego w oparciu o linię meandrową z zaburzoną warstwą metalizacji masy. Pomierzone charakterystyki transmisyjne potwierdzają atrakcyjność zastosowanych metod redukcji zajmowanej przez układ powierzchni. Osiągnięto...
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MAINTENANCE OF BASIC DRAINAGE STRUCTURES IN THE STARGARD DISTRICT
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Wavelet analysis for damage identification in composite structures
Publikacjaw pracy zaproponowano metodę analizy sygnalu opartą o transformatę falkową, pozwalajacą na identyfikcaje pęknięcia zmęczeniowego w jednowymiarowych elementach konstrukcyjnych wykonanych z materialow kompozytowych
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Factors that strengthen and weaken the identity of the cluster structures
PublikacjaThe main aim of this paper is the application of "identity" to the issues related to "clustering process" and particularly - to the cooperation in the clusters and the cluster initiatives. The authors distinguish these factors that have the greatest influence on the formation and maintenance of identity in mentioned networks of cooperation.
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Special Issue: “Non-Destructive Testing of Structures”
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Functionality stored in the structures of cyclodextrin–porphyrinoid systems
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Parameterized diagnostic module implemented in FPGA structures
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Propagation of elastic waves in shell-like structures
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Damage detection in riveted structures by laser measurements
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Two pseudopolymorphs of licl trimers with semicubane structures
PublikacjaCząsteczki tytułowych związków w ciele stałym przyjmują strukturę semikubanów - jest to pierwsza tego typu struktura dla solwatowanego chlorku litu. Jej budowę można opisać jako kuban [Li4Cl4(OPEt3)4], w którym jedna z cząsteczek LiCl została usunięta. Brak tej cząsteczki, a dokładniej mostkującego atomu Li, powoduje deformację struktury kubanu. Naroża zdeformowanego kubanu stanowią trzy atomy litu pochodzące z LiCl oraz cztery...
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Wavelet Analysis for Damage Identification in Composite Structures
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Wave propagation in plate structures for crack detection
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Wave propagation in plate structures for crack detection.
PublikacjaW pracy przedstawiono analizę propagacji fali poprzecznej w płycie z pęknięciem. Do modelowania zagadnienia zastosowano metodę elementów spektralnych.
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Impedance measurements of coating properties on bridge structures
PublikacjaPomiary impedancyjne pozwalają na prostą ocenę właściwości ochronnych powłok ochronnych i wykładzin. Pomiary stosuje się w celu porównania powłok, monitorowania ich właściwości i oceny mechanizmu działania. Metodyka jest z powodzeniem stosowana w pomiarach laboratoryjnych. Pomiary terenowe są bardziej skomplikowane ponieważ wymagają w pełni kontrolowanych komputerowo przyrządów, kontroli warunków pogodowych oraz wielu innych parametrów...
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Modal FEM Analysis of Ferrite Resonant Structures
PublikacjaThe finite-element method (FEM) is applied for modal analysis of ferrite-loaded spherical resonators. To improve the efficiency of the numerical calculations, the body-of-revolution (BOR) technique is utilized. Due to the frequency-dependent ferrite permeability, FEM leads to a nonlinear eigenvalue problem that is challenging to solve. To this end, Beyn’s method is proposed. The effectiveness of the proposed approach is confirmed...
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The XRD diffraction patterns of Ce0.8La0.2O2 and CeO2 prepared using soft template method
Dane BadawczeThe dataset includes XRD patterns of Ce0.8La0.2O2-s and CeO2-s nanopowders (nanoparticles) prepared using soft template method. CTAB was used as a micelle-based templating agent. The powders were precipitated from aqueous nitrate solution using NaOH solution and 250xCMC (critcal micelle concentration) of CTAB. Precipitates were heated up to 90oC, centrifuged...
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The XRD diffraction patterns of Ce0.9Gd0.1O2 prepared using soft template precipitation method
Dane BadawczeThe dataset includes XRD patterns of Ce0.9Gd0.1O2-s nanopowder (nanoparticles) prepared using soft template precipitation method. CTAB was used as a micelle-based templating agent. The powders were precipitated from aqueous nitrate solution using NaOH solution and 25xCMC (critcal micelle concentration) of CTAB. Precipitates were heated up to 90oC,...
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Molecular Catalysis
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Molecular transformation of dissolved organic matter in manganese ore-mediated constructed wetlands for fresh leachate treatment
PublikacjaThe organic matter (OM) and nitrogen in Fresh leachate (FL) from waste compression sites pose environmental and health risks. Even though the constructed wetland (CW) can efficiently remove these pollutants, the molecular-level transformations of dissolved OM (DOM) in FL remain uncertain. This study reports the molecular dynamics of DOM and nitrogen removal during FL treatment in CWs. Two lab-scale vertical-flow CW systems were...
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Developing Polycentricity to Shape Resilient Metropolitan Structures: The Case of the Gdansk–Gdynia–Sopot Metropolitan Area
PublikacjaMaking the metropolitan area resilient, in many cases, calls for amending its spatial structures. This may take various forms, including both reshaping the metropolitan core and redeveloping the entire regional network of cities and centres, making them part of a coherent structure. The latter strategy is associated with reinforcing secondary urban centres as well as shaping new connections between them. In this case, the term...
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On Fast Multi-objective Optimization of Antenna Structures Using Pareto Front Triangulation and Inverse Surrogates
PublikacjaDesign of contemporary antenna systems is a challenging endeavor, where conceptual developments and initial parametric studies, interleaved with topology evolution, are followed by a meticulous adjustment of the structure dimensions. The latter is necessary to boost the antenna performance as much as possible, and often requires handling several and often conflicting objectives, pertinent to both electrical and field properties...
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Design-oriented modeling of antenna structures by means of two-level kriging with explicit dimensionality reduction
PublikacjaThe employment of full-wave electromagnetic (EM) analysis is a practical necessity in the design of contemporary antenna structures. This is because simpler models are generally not available or of limited accuracy. At the same time, EM-based design is computationally expensive. Consequently, the ways of accelerating tasks such as parametric optimization or uncertainty quantification have to be sought. A possible workaround that...