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Search results for: XRD MOLECULAR STRUCTURES
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Selected problems of stability of steel structures.
PublicationW pracy przedstawiono wyniki badań dotyczących stateczności wybranych konstrukcji stalowych. Prezentowane rozważania są oparte na klasycznych założeniach teorii prętów cienkościennych o nieodkształcalnym przekroju poprzecznym. Wyznaczono pierwszą wariację sił krytycznych pręta cienkościennego o bisymetrycznym otwartym przekroju poprzecznym uwzględniając następujące zmienne projektowe: ⎯wymiary przekroju poprzecznego, ⎯ charakterystyki...
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Modeling protein structures with the coarse-grained UNRES force field in the CASP14 experiment
PublicationThe UNited RESidue (UNRES) force field was tested in the 14th Community Wide Experiment on the Critical Assessment of Techniques for Protein Structure Prediction (CASP14), in which larger oligomeric and multimeric targets were present compared to previous editions. Three prediction modes were tested (i) ab initio (the UNRES group), (ii) contact-assisted (the UNRES- contact group), and (iii) template-assisted (the UNRES-template...
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Seismic probabilistic assessment of steel and reinforced concrete structures including earthquake-induced pounding
PublicationRecent earthquakes demonstrate that prioritizing the retrofitting of buildings should be of the utmost importance for enhancing the seismic resilience and structural integrity of urban structures. To have a realistic results of the pounding effects in modeling process of retrofitting buildings, the present research provides seismic Probability Factors (PFs), which can be used for estimating collision effects without engaging in...
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Novel 2-alkythio-4-chloro-N-[imino(heteroaryl)methyl]benzenesulfonamide Derivatives: Synthesis, Molecular Structure, Anticancer Activity and Metabolic Stability
PublicationA series of novel 2-alkythio-4-chloro-N-[imino-(heteroaryl)methyl]benzenesulfonamide derivatives, 8–24, were synthesized in the reaction of the N-(benzenesulfonyl)cyanamide potassium salts 1–7 with the appropriate mercaptoheterocycles. All the synthesized compounds were evaluated for their anticancer activity in HeLa, HCT-116 and MCF-7 cell lines. The most promising compounds, 11–13, molecular hybrids containing benzenesulfonamide...
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Topological modifications for performance improvement and size reduction of wideband antenna structures
PublicationCompact antennas belong to the key components of modern communication systems. Their miniaturization is often achieved by introducing appropriate topological changes such as simple ground plane slots or tapered feeds. More sophisticated modifications are rarely considered in the literature because they normally lead to significant increase of the number of tunable parameters, which makes the antenna design process more challenging....
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Advanced Control Structures of Turbo Generator System of Nuclear Power Plant
PublicationIn the paper a synthesis of advanced control structures of turbine and synchronous generator for nuclear power plant working under changing operating conditions (supplied power level) is presented. It is based on the nonlinear models of the steam turbine and synchronous generator cooperating with the power system. Considered control structure consists of multi-regional fuzzy control systems with local linear controllers, including...
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Advanced Control Structures of Turbo Generator System of Nuclear Power Plant
PublicationIn the paper a synthesis of advanced control structures of turbine and synchronous generator for nuclear power plant working under changing operating conditions (supplied power level) is presented. It is based on the nonlinear models of the steam turbine and synchronous generator cooperating with the power system. Considered control structure consists of multi-regional fuzzy control systems with local linear controllers, including...
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On Reduced-Cost Design-Oriented Constrained Surrogate Modeling of Antenna Structures
PublicationDesign of contemporary antenna structures heavily relies on full-wave electromagnetic (EM) simulation models. Such models are essential to ensure reliability of evaluating antenna characteristics, yet, they are computationally expensive and therefore unsuitable for handling tasks that require multiple analyses, e.g., parametric optimization. The cost issue can be alleviated by using fast surrogate models. Conventional data-driven...
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BET specific surface area measurements of bismuth oxide (Bi2O3) and gadolinium oxide (Gd2O3) structures
Open Research DataThe BET specific surface area was measured using an N2 adsorption/desorption isotherm (Micromeritics ASAP 2460, Norcross, GA, USA).
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Changes on the Surface of the SiO2/C Composite, Leading to the Formation of Conductive Carbon Structures with Complex Nature of DC Conductivity
Open Research DataChanges on the Surface of the SiO2/C Composite, Leading to the Formation of Conductive Carbon Structures with Complex Nature of DC Conductivity
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Catalytic Mechanism of Non-Target DNA Cleavage in CRISPR-Cas9 Revealed by Ab Initio Molecular Dynamics
PublicationCRISPR-Cas9 is a cutting-edge genome editing technology, which uses the endonuclease Cas9 to introduce mutations at desired sites of the genome. This revolutionary tool is promising to treat a myriad of human genetic diseases. Nevertheless, the molecular basis of DNA cleavage, which is a fundamental step for genome editing, has not been established. Here, quantum–classical molecular dynamics (MD) and free energy methods are used...
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An Efficient PEEC-Based Method for Full-Wave Analysis of Microstrip Structures
PublicationThis article introduces an efficient method for the equivalent circuit characterization and full-wave analysis of microstrip structures, leveraging the full-wave partial element equivalent circuit (PEEC). In particular, the multilayered Green's function is evaluated using the discrete complex-image method (DCIM) and employed to establish the mixed potential integral equations. The proposed strategy considers time delays for the...
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Excited state properties of a series of molecular photocatalysts investigated by time dependent density functional theory.
PublicationTime dependent density functional theory calculations are applied on a series of molecular photocatalysts of the type [(tbbpy)2M1(tpphz)M2X2]2+ (M1 = Ru, Os; M2 = Pd, Pt; X = Cl, I) in order to provide information concerning the photochemistry occurring upon excitation of the compounds in the visible region. To this aim, the energies, oscillator strengths and orbital characters of the singlet and triplet excited states are investigated....
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A New Adaptive Method for the Extraction of Steel Design Structures from an Integrated Point Cloud
Open Research DataA new automatic and adaptive algorithm for edge extraction from a random point cloud was developed and presented herein. The proposed algorithm was tested using real measurement data. The developed algorithm is able to realistically reduce the amount of redundant data and correctly extract stable edges representing the geometric structures of a studied...
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The molecular function of kallikrein‐related peptidase 14 demonstrates a key modulatory role in advanced prostate cancer
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Crystal structures of aminotransferases Aro8 and Aro9 from Candida albicans and structural insights into their properties
PublicationAminotransferases catalyze reversibly the transamination reaction by a ping-pong bi-bi mechanism with pyridoxal 5′-phosphate (PLP) as a cofactor. Various aminotransferases acting on a range of substrates have been reported. Aromatic transaminases are able to catalyze the transamination reaction with both aromatic and acidic substrates. Two aminotransferases from C. albicans, Aro8p and Aro9p, have been identified recently, exhibiting...
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Accelerated Re-Design of Antenna Structures Using Sensitivity-Based Inverse Surrogates
PublicationThe paper proposes a novel framework for accelerated re-design (dimension scaling) of antenna structures using inverse surrogates. The major contribution of the work is a sensitivity-based model identification procedure, which permits a significant reduction of the number of reference designs required to render the surrogate. Rigorous formulation of the approach is supplemented by its comprehensive numerical validation using a...
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Particle Shape Effect on Macroscopic Behaviour of Underground Structures: Numerical and Experimental Study
PublicationAbstract: The mechanical performance of underground flexible structures such as buried pipes or culverts made of plastics depend not only on the properties of the structure, but also on the material surrounding it. Flexible drains can deflect by 30% with the joints staying tight, or even invert. Large deformations of the structure are difficult to model in the framework of Finite Element Method, but straightforward in Discrete...
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Pareto Ranking Bisection Algorithm for Expedited Multi-Objective Optimization of Antenna Structures
PublicationThe purpose of this letter is introduction of a novel methodology for expedited multi-objective design of antenna structures. The key component of the presented approach is fast identification of the initial representation of the Pareto front (i.e., a set of design representing the best possible trade-offs between conflicting objectives) using a Pareto-ranking bisection algorithm. The algorithm finds a discrete set of Pareto-optimal...
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Particle Shape Effect on Macroscopic Behaviour of Underground Structures: Numerical and Experimental Study
PublicationThe mechanical performance of underground flexible structures such as buried pipes or culverts made of plastics depend not only on the properties of the structure, but also the material surrounding it. Flexible drains can deflect by 30% with the joints staying tight, or even invert. Large deformations of the structure are difficult to model in the framework of Finite Element Method, but straightforward in Discrete Element Methods....
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A Proposed Molecular Mechanism of High-Dose Vitamin D3 Supplementation in Prevention and Treatment of Preeclampsia
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Recent Advances in Performance-Driven Surrogate Modeling of High-Frequency Structures
PublicationDesign of high‐frequency structures, including microwave and antenna components, heavily relies on full‐wave electromagnetic (EM) simulation models. Their reliability comes at a price of a considerable computational cost. This may lead to practical issues whenever numerous EM analyses are to be executed, e.g., in the case of parametric optimization. The difficulties entailed by massive simulations may be mitigated by the use of...
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Application of Shape Memory Alloys in Retrofitting of Masonry and Heritage Structures Based on Their Vulnerability Revealed in the Bam 2003 Earthquake
PublicationFor decades, one of the most critical considerations of civil engineers has been the construction of structures that can sufficiently resist earthquakes. However, in many parts of the globe, ancient and contemporary buildings were constructed without regard for engineering; thus, there is a rising necessity to adapt existing structures to avoid accidents and preserve historical artefacts. There are various techniques for retrofitting...
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Numerical Analysis of Steady Gradually Varied Flow in Open Channel Networks with Hydraulic Structures
PublicationIn this paper, a method for numerical analysis of steady gradually varied fl ow in channel networks with hydraulic structures is considered. For this purpose, a boundary problem for the system of ordinary differential equations consisting of energy equation and mass conservation equations is formulated. The boundary problem is solved using fi nite difference technique which leads to the system of non-linear algebraic equations....
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The Revitalization Processes of the Port Structures in Gdynia and Gdansk on the Background of Contemporary Port Changes
PublicationTransformations of the port facilities against the modernization of the port structures are present in many city-port centers since more than 50 years. The modernization taking place in the ports located in Gdynia-Gdansk mainly concerns communication availability and adapted to the multimodal technology of transport and transshipment. Developing specialized tech-terminals serving a specific type of load, causes development of the...
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High-Efficacy Global Optimization of Antenna Structures by Means of Simplex-Based Predictors
PublicationDesign of modern antenna systems has become highly dependent on computational tools, especially full-wave electromagnetic (EM) simulation models. EM analysis is capable of yielding accurate representation of antenna characteristics at the expense of considerable evaluation time. Consequently, execution of simulation-driven design procedures (optimization, statistical analysis, multi-criterial design) is severely hindered by the...
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Influence of pitting corrosion on fatigue and corrosion fatigue of ship structures. Part I: pitting corrosion of ship structures.
PublicationThe paper is a literature survey focused on pitting corrosion and its influence on fatigue of ship and offshore steels. Mechanisms of short- and long-term pitting corrosion in marine environment have been described including pit nucleation and growth phases. Some models of pit growth versus time of exposure have been presented. Some factors which influence the pit growth have been discussed briefly.
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Performance-driven yield optimization of high-frequency structures by kriging surrogates
PublicationUncertainty quantification is an important aspect of engineering design, as manufacturing toler-ances may affect the characteristics of the structure. Therefore, quantification of these effects is in-dispensable for adequate assessment of the design quality. Toward this end, statistical analysis is performed, for reliability reasons, using full-wave electromagnetic (EM) simulations. Still, the computational expenditures associated...
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Mathematical Modelling of a Seismic Isolation System to Protect Structures During Damaging Earthquakes
PublicationThe present study aims to determine the effectiveness of a nonlinear mathematical model in simulating complex mechanical behaviour of a seismic isolation system to protect structures during strong and damaging earthquakes. In order to construct the Polymeric Bearings considered in this research, a specially prepared flexible polyurethane elastomer with increased damping properties has been used. The usefulness of the proposed mathematical...
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Accuracy improvement of the prestressed concrete structures precise geometry assessment by use of bubble micro-sampling algorithm
PublicationPrestressed concrete structures are well-known technology for a vast period, but nevertheless, this very technology is a leading solution, currently used in construction industry. Prestressed concrete structures have a huge advantage over conventional methods because it uses the properties of concrete in a very efficient way. The main idea behind this technology is to introduce into the cross-section of the structure, the internal...
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The XRD diffraction patterns of Ce0.9M0.1O2 prepared using the reverse microemulsion method
Open Research DataThe dataset includes XRD patterns of Ce0.9M0.1O2 (where M=Mn, Fe, Co, Ni, Cu) nanopowders prepared using the reverse microemulsion method. The powders were precipitated from organic-based solution using tetramethylammonium hydroxide (TMAOH). After the precipitation, the sediment was centrifuged and rinsed with alcohol several times. Precursors powder...
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An insight into the mixed quantum mechanical-molecular dynamics simulation of a ZnII-Curcumin complex with a chosen DNA sequence that supports experimental DNA binding investigations
PublicationAn important aspect of research pertaining to Curcumin (HCur) is the need to arrest its degradation in aqueous solution and in biological milieu. This may be achieved through complex formation with metal ions. For this reason, a complex of HCur was prepared with ZnII, that is not likely to be active in redox pathways, minimizing further complications. The complex is monomeric, tetrahedral, with one HCur, an acetate and a molecule...
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A new time-frequency detection method of stray current field interferenceon metal structures.
PublicationA new detection method has been presented of stray current field interference on underground metal structures. The method employs short time Fourier transformation (STFT). This method of analysis allows determination of signal spectral power density changes (e.g., structure potential) in the function of time. In the paper results have been presented of total time–frequency analysis of a pipeline potential in a stray current field...
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EM-Driven Multi-Objective Optimization of Antenna Structures in Multi-Dimensional Design Spaces
PublicationFeasible multi-objective optimization of antenna structures is presented. An initial set of Pareto optimal solutions is found using a multi-objective evolutionary algorithm (MOEA) working with a fast surrogate antenna model obtained by kriging interpolation of coarse-discretization EM simulation data. To make the surrogate construction computationally feasible in multi-dimensional design space, the space subset containing non-dominated...
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Simplified Map-based Selection of Optimal Spindle Speeds When Milling Complex Structures
PublicationIn the paper a method for selecting optimal spindle speeds for complex structures during milling operations is presented. It is based on the selection of the spindle speed in accordance with a simple equation resulting from the minimisation of vibration energy, which leads to the minimisation of the work of cut-ting forces presented in previous elaborations by the authors [1]. Optimal spindle speeds are obtained for many points...
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Professor Edward Borowski and molecular aspects of chemotherapy.
PublicationPrzedstawiono sylwetkę naukową i krótkie podsumowanie najważniejszych osiągnięć badawczych profesora Edwarda Borowskiego. Profesor Borowski jest autorem lub współautorem około 800 publikacji naukowych oraz 70 patentów, a jego prace były cytowane ponad 1100 razy. Do najważniejszych osiągnięć prof. Borowskiego i Jego zespołu naukowego należy zaliczyć: izolację i charakterystykę antybiotyków peptydowych, tetainy i edeiny oraz antybiotyków...
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Molecular Classification of Low-Grade Diffuse Gliomas
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Coherent electron transport in hydrocarbon molecular devices
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Hubbard operators approach to the transport in molecular junctions
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Molecular basis of TRF proteins and their interactions with peptides
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Molecular Modelling of the Neurophysin II/Vasopressin Complex
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Molecular dynamics simulation of polymerization of p-xylylene
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Comment on “Molecular Origin of Anticooperativity in Hydrophobic Association”
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Molecular simulation study of cooperativity in hydrophobic association
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Multigap superconducting state in molecular metallic hydrogen
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MOLECULAR SIMULATIONS OF NEOCARZINOSTATIN CHROMOPHORE RELEASE MECHANISM
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A ferrocene-templated Pd-bearing molecular reactor
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Molecular Modeling of the Neurohypophyseal Receptor/Atosiban Complexes
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Do positrons measure atomic and molecular diameters?
PublicationWe report on density functional calculations (DFT) of elastic integral scattering cross-sections for positron collisions with argon, krypton, nitrogen and methane. The long-range asymptotic polarization potential is described using higher-order terms going much beyond an induced dipole potential (−α / r 4) while the short-range interaction is modeled by two different forms of electron – positron correlation potential (Boroński-Nieminen...
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XRD patterns of V2O5 thin films deposited on isotropic etching silicon substrates (111)
Open Research DataThe DataSet contains the XRD patterns of V2O5 thin films deposited on isotropic etching silicon substrates (111). The silicon wafers were etched in a mixture of nitric acid, hydrofluoric acid, and acetic acid in the ratio of 40:1:15. The soaking time for the substrates was from 30 to 90 seconds. The thin films were obtained by the sol-gel method. ...