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Search results for: STRUCTURE-BASED DRUG DESIGN
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O możliwościach kształtowania właściwości dynamicznych konstrukcji kładek dla pieszych
PublicationW artykule przedstawiono doświadczenia własne autora związane ze „strojeniem” dynamicznym konstrukcji kładek dla pieszych. W celu potwierdzenia poprawności założeń przeprowadzono szereg złożonych analiz dynamicznych wykorzystujących nieliniowe procedury i modele. Opisano zrealizowane przykłady.
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Improved degradation of etodolac in the presence of core-shell ZnFe2O4/SiO2/TiO2 magnetic photocatalyst
PublicationIn the present study, susceptibility to photocatalytic degradation of etodolac, 1,8-diethyl-1,3,4,9 – tetrahydro pyran - [3,4-b] indole-1-acetic acid, which is a non-steroidal anti-inflammatory drug frequently detected in an aqueous environment, was for the first time investigated. The obtained p-type TiO2-based photocatalyst coupled with zinc ferrite nanoparticles in a core-shell structure improves the separation and recovery...
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Experimental and Machine-Learning-Assisted Design of Pharmaceutically Acceptable Deep Eutectic Solvents for the Solubility Improvement of Non-Selective COX Inhibitors Ibuprofen and Ketoprofen
PublicationDeep eutectic solvents (DESs) are commonly used in pharmaceutical applications as excellent solubilizers of active substances. This study investigated the tuning of ibuprofen and ketoprofen solubility utilizing DESs containing choline chloride or betaine as hydrogen bond acceptors and various polyols (ethylene glycol, diethylene glycol, triethylene glycol, glycerol, 1,2-propanediol, 1,3-butanediol) as hydrogen bond donors. Experimental...
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Experimental and Machine-Learning-Assisted Design of Pharmaceutically Acceptable Deep Eutectic Solvents for the Solubility Improvement of Non-Selective COX Inhibitors Ibuprofen and Ketoprofen
PublicationDeep eutectic solvents (DESs) are commonly used in pharmaceutical applications as excellent solubilizers of active substances. This study investigated the tuning of ibuprofen and ketoprofen solubility utilizing DESs containing choline chloride or betaine as hydrogen bond acceptors and various polyols (ethylene glycol, diethylene glycol, triethylene glycol, glycerol, 1,2-propanediol, 1,3-butanediol) as hydrogen bond donors. Experimental...
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HDAC Inhibitors: Innovative Strategies for Their Design and Applications
PublicationHistone deacetylases (HDACs) are a large family of epigenetic metalloenzymes that are involved in gene transcription and regulation, cell proliferation, differentiation, migration, and death, as well as angiogenesis. Particularly, disorders of the HDACs expression are linked to the development of many types of cancer and neurodegenerative diseases, making them interesting molecular targets for the design of new efficient drugs...
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Biopsy needles coated with the antimicrobial coatings
PublicationDrug delivery systems are used to achieve higher therapeutic effects of medicaments in a specific diseased site with minimal toxicological effect. The used of biopolymers in drug delivery systems ensure the biocompatibility, biodegradability and low immunogenicity. Drug delivery systems enhance the drug delivery actively and can be used in different diseases. In this study, two types of polymer coatings were prepared and were...
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Mechanism-based inactivation of human cytochrome P450 1A2 and 3A4 isoenzymes by antitumor triazoloacridinone C-1305.
Publication5-Dimethylaminopropylamino-8-hydroxytriazoloacridinone, C-1305, is a promising antitumor therapeutic agent with high activity against several experimental tumors. It was determined to be a potent and selective inhibitor of liver microsomal and human recombinant cytochrome P450 (CYP) 1A2 and 3A4 isoenzymes. Therefore, C-1305 might modulate the effectiveness of other drugs used in multidrug therapy. The objective of this study was...
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Novel structure and design of compact UWB slot antenna
PublicationIn this paper, a novel structure of a compact UWB slot antenna is presented along with a simulation-driven design optimization algorithm for adjusting geometry parameters of the device. Our primary objective is to obtain small footprint of the structure while maintaining its acceptable electrical performance. It is achieved by introducing sufficiently large number of geometry degrees of freedom, including increased number of parameterized...
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Ocena stanu technicznego konstrukcji zgarniaczy będących na wyposażeniu osadników wstępnych Grupowej Oczyszczalni Ścieków „DĘBOGÓRZE
PublicationOsadniki wstępne typu DORRA – 4 szt., o pojemności 1830 m3, wyposażone są w elementy mechaniczne do kierunkowego przemieszczania się osadu w kierunku leja centralnego. Celem pracy jest ocena stany technicznego części mechanicznej, a w szczególności: - konstrukcji zespołu zgarniania części pływających oraz osadu. - zespołu napędu i sterowania, - zespołu napędu i jazdy. Pierwsze dwa zespoły będą oceniane również z punktu widzenia...
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A structure and design of a novel compact UWB MIMO antenna
PublicationIn the paper, a concept and design procedure of a novel compact MIMO slot antenna is presented. In order to achieve a better filling of available space, individual antennas are constrained to a triangular shape and optimized for a reduced size. The MIMO structure is then assembled using the two of previously designed antennas in orthogonal arrangement. Surrogate-assisted numerical optimization involving variable-fidelity electromagnetic...
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Removal of selected sulfonamides and sulfonamide resistance genes from wastewater in full-scale constructed wetlands
PublicationSulfonamides are high-consumption antibiotics that reach the aquatic environment. The threat related to their presence in wastewater and the environment is not only associated with their antibacterial properties, but also with risk of the spread of drug resistance in bacteria. Therefore, the aim of this work was to evaluate the occurrence of eight commonly used sulfonamides, sulfonamide resistance genes (sul1–3) and integrase genes...
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Biomedical engineering of polysaccharide-based tissue adhesives: Recent advances and future direction
PublicationTissue adhesives have been widely used for preventing wound leaks, sever bleeding, as well as for enhancing drug delivery and biosensing. However, only a few among suggested platforms cover the circumstances required for high-adhesion strength and biocompatibility, without toxicity. Antibacterial properties, controllable degradation, encapsulation capacity, detectability by image-guided procedures and affordable price are also...
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Phase I and phase II metabolism simulation of antitumor-active 2-hydroxyacridinone with electrochemistry coupled on-line with mass spectrometry.
PublicationHere, we report the metabolic profile and the results of associated metabolic studies of 2-hydroxyacridinone (2-OH-AC), the reference compound for antitumor-active imidazo- and triazoloacridinones. Electrochemistry coupled with mass spectrometry was applied to simulate the general oxidative metabolism of 2-OH-AC for the first time. The reactivity of 2-OH-AC products to biomolecules was also examined. The usefulness of the electrochemistry...
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Novel Structure and EM-Driven Design of Small UWB Monopole Antenna
PublicationA novel structure of a small UWB monopole antenna is presented. In our approach, a compact size is achieved by means of a meander line for current path enlargement as well as the two parameterized slits that introduce additional degrees of freedom helping to ensure good impedance matching. The antenna design is carried out using surrogate-based optimization involving variable-fidelity EM simulations. This allows us to simultaneously...
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Targeting DNA Topoisomerase II in Antifungal Chemotherapy.
PublicationTopoisomerase inhibitors have been in use clinically for the treatment of several diseases for decades. Although those enzymes are significant molecular targets in antibacterial and anticancer chemotherapy very little is known about the possibilities to target fungal topoisomerase II (topo II). Raising concern for the fungal infections, lack of effective drugs and a phenomenon of multidrug resistance underlie a strong need to expand...
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Dietary intervention with beetroot juice during doxorubicin cancer chemotherapy in vivo reduces markers of oxidative stress
PublicationCancer chemotherapy with doxorubicin, despite high antitumor activity and broad spectrum of this drug, is on decline due to toxic side effects. The clinical efficacy of anthracyclines have continuously prompted the search for new adjuvants to alleviate undesirable side toxicity incurred by this group of cytostatics. The recent approaches involve the application of synthetic or purified natural antioxidants in combination with doxorubicin...
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A structure and simulation-driven design of compact CPW-fed UWB antenna
PublicationIn this letter, a structure of a miniaturized ultra-wideband CPW-fed antenna and its design proce-dure are presented. The antenna is a modified version of the design previously proposed in the literature, with additional degrees of freedom introduced in order to improve the structure flexibility. The small size is achieved by executing a rigorous optimization procedure that consists of two stages: (i) smart random search carried...
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Structure and computationally-efficient simulation-driven design of compact UWB monopole antenna
PublicationIn this letter, a structure of a small ultra-wideband (UWB) monopole antenna, its design optimization procedure as well as experimental validation are presented. According to our approach, antenna compactness is achieved by means of a meander line for current path enlargement as well as the two parameterized slits providing additional degrees of freedom that help to ensure good impedance matching. For the sake of reliability, the...
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Safety-based approach in multifunctional building design
PublicationABSTRACT: The modern trend in design of the public buildings is to create multifunctional environments in one building, hosting a variety of functions. Multifunctional buildings entertain large number of visitors. The complexity and vulnerability of this type of public space are the main reasons to use within their design process the performance based approach including the recognition of hazards. Safety and reliability approach...
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Indole-Acrylonitrile Derivatives as Potential Antitumor and Antimicrobial Agents—Synthesis, In Vitro and In Silico Studies
PublicationA series of 2-(1H-indol-2-yl)-3-acrylonitrile derivatives, 2a–x, 3, 4a–b, 5a–d, 6a–b, and 7, were synthesized as potential antitumor and antimicrobial agents. The structures of the prepared compounds were evaluated based on elemental analysis, IR, 1H- and 13NMR, as well as MS spectra. X-ray crystal analysis of the representative 2-(1H-indol-2-yl)-3-acrylonitrile 2l showed that the acrylonitrile double bond was Z-configured. All...
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Novel structure and design of enhanced-bandwidth hybrid quadrature patch coupler
PublicationA novel structure and design optimization procedure of an enhanced-bandwidth hybrid quadrature patch coupler is proposed. Improved performance of the circuit has been obtained by parameterizing the coupler sections using splines, which introduces additional degrees of freedom. Due to computational complexity of the parameter adjustment problem, a sequential design procedure is applied. In each iteration, a selected number of spline...
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Investigating the disease- modifying properties of sclerotiorin in Alzheimer's therapy using acetylcholinesterase inhibition
PublicationAlzheimer's disease (AD) is a progressive neurodegenerative disorder caused due to the damage and loss of neurons in specific brain regions. It is the most common form of dementia observed in older people. The symptoms start with memory loss and gradually cause the inability to speak and do day-to-day activities. The cost of caring for those affected individuals is huge and is probably beyond most developing countries capability....
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Development and validation of a GC–MS/MS method for the determination of 11 amphetamines and 34 synthetic cathinones in whole blood
PublicationPurpose Psychoactive compounds that contain a phenylethylamine structure (such as amphetamine-type stimulants and synthetic cathinones) are one of the major classes of stimulants on the recreational drug market. Approximately 670 new psychoactive substances (NPS) are monitored only in Europe; however, new psychoactive compounds are being developed for illicit trade each year. In this context, the development of new analytical procedures...
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Smart Cities System Design Method Based on Case Based Reasoning
PublicationThe objective of this paper is to present the results of research carried out to develop a design method for Smart Cities systems. The method is based on the analysis of design cases of Smart Cities systems in cities, the selection of the city appropriate to the requirements for implementation and application. The Case Based Reasoning method was used to develop the proposed design methodology, along with mechanisms of the conversion...
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Design, synthesis and high antitumor potential of new unsymmetrical bisacridine derivatives towards human solid tumors, specifically pancreatic cancers and their unique ability to stabilize DNA G-quadruplexes
PublicationNew promising unsymmetrical bisacridine derivatives (UAs), have been developed. Three groupsincluding 36 compounds were synthesized by the condensation of 4-nitro or 4-methylacridinone, imi-dazoacridinone and triazoloacridinone derivatives with 1-nitroacridine compounds linked with anaminoalkyl chain. Cytotoxicity screening revealed the high potency of these compounds against severaltumor cell lines. Particularly, imidazoacridinone-1-nitroacridine...
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Novel structure and EM-driven design of miniaturized microstrip rat-race coupler
PublicationIn this paper, a novel structure and design procedure of a miniaturized microstrip rat-race coupler (RRC) is described. Small size of the RRC is achieved by folding the transmission lines of the conventional circuit into its interior, as well as by implementation of the structure on three layers. The final size of the coupler realized for the operating frequency of 1 GHz is only 220 mm2, which gives over 95% footprint reduction...
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Recent progress in the development of steroid sulfatase inhibitors – examples of the novel and most promising compounds from the last decade
PublicationThe purpose of this review article is to provide an overview of recent achievements in the synthesis of novel steroid sulfatase (STS) inhibitors. STS is a crucial enzyme in the biosynthesis of active hormones (including estrogens and androgens) and, therefore, represents an extremely attractive molecular target for the development of hormone-dependent cancer therapies. The inhibition of STS may effectively reduce the availability...
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Inhibitors of glucosamine-6-phosphate synthase as potential antimicrobials or antidiabetics – synthesis and properties
PublicationGlucosamine-6-phosphate synthase (GlcN-6-P synthase) is known as a promising target for antimicrobial agents and antidiabetics. Several compounds of natural or synthetic origin have been identified as inhibitors of this enzyme. This set comprises highly selective L-glutamine, amino sugar phosphate or transition state intermediate cis-enolamine analogues. Relatively low antimicrobial activity of these inhibitors, poorly penetrating...
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Radiosensitization of DNA in presence of Pt(II)-based compounds
PublicationX-ray irradiation of plasmid DNA in presence of platinum (II)-based compounds was carried out in order to assess the radiosensitization capabilities of these drugs. In present investigations pBR322 plasmid DNA was used to monitor the effectiveness of chosen compounds in inducing strand breaks. Samples were incubated in the presence of potential radiosensitisers: platinum (II) bromide and cis-diamminedibromoplatinum (II). The results...
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Experience Based Decisional DNA (DDNA) to Support Sustainable Product Design
PublicationThis paper presents the idea of providing engineering design knowledge to designers working on sustainable product design and development process. The new product development process often requires significant amount of design knowledge which can be saved and recalled by designers during the design process. This knowledge is very important for successful sustainable product development as it can include material selection, product...
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Comparing the permeability of human and porcine small intestinal mucus for particle transport studies
PublicationThe gastrointestinal mucus layer represents the last barrier between ingested food or orally administered pharmaceuticals and the mucosal epithelium. This complex gel structure plays an important role in the process of small intestinal absorption. It provides protection against hazardous particles such as bacteria but allows the passage of nutrients and drug molecules towards the intestinal epithelium. In scientific research, mucus...
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The Efficacious Benefit of 25-Hydroxy Vitamin D to Prevent COVID-19: An In-Silico Study Targeting SARS-CoV-2 Spike Protein
PublicationThe environment has rapidly looked at proven specialist task forces in the aftermath of the COVID-19 pandemic to build public health policies and measures to mitigate the effects of emerging coronaviruses. According to the researchers, taking 10 μg of 25-hydroxy vitamin D daily is recommended to keep us safe. There have been several studies recently indicating that there is a reduced risk of contracting Coronavirus by 25-hydroxy...
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The Metal-Free Regioselective Deuteration of 2-Methylquinolin-8-ol and 2,5-Dimethylquinolin-8-ol, Spectroscopic and Computational Studies
PublicationAbstract: Aim and Background: Introducing deuterium to a molecule is of interest to a wide variety of research, including investigation of reaction mechanisms or kinetics, analysis of drug metabolism, structural elucidation of molecules, and syntheses of isotopically labeled materials used for NMR spectroscopy and medicinal research. Objective: The transition-metal-free regioselective deuteration of 2-methylquinolin-8-ol...
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Badanie dynamiki platform pływających morskich turbin wiatrowych z zastosowaniem metod numerycznej mechaniki płynów
PublicationPraca dotyczy badania ruchu platform pływających pod morskie turbiny wiatrowe. Przedstawiono w niej główne metody obliczeń i przedyskutowano ich zastosowanie. Na przykładzie koncepcji konstrukcji 3-kolumnowej platformy typu Spar przedstawiono metodykę wykonywania obliczeń z zastosowaniem programu AQWA opartego na metodzie dyfrakcyjnej, rozszerzonego o współczynniki wynikające z lepkości wyznaczone za pomocą obliczeń RANSE-CFD....
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Design of microstrip antenna subarrays: a simulation-driven surrogate-based approach
PublicationA methodology for computationally efficient simulation-driven design of microstrip antenna subarrays is presented. Our approach takes into account the effect of the feed (here, a corporate network) on the subarray side-lobe level and allows adjustment of both radiation and reflection responses of the structure under design within a single automated process. This process is realized as surrogate-based optimization that produces...
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Pregnane X receptor dependent up-regulation of CYP2C9 and CYP3A4 in tumor cells by antitumor acridine agents, C-1748 and C-1305, selectively diminished under hypoxia
PublicationInduction of proteins involved in drug metabolism and in drug delivery has a significant impact on drug-drug interactions and on the final therapeutic effects. Two antitumor acridine derivatives selected for present studies, C-1748 (9-(2’-hydroxyethylamino)-4-methyl-1-nitroacridine) and C-1305 (5-dimethylaminopropylamino-8-hydroxy-triazoloacridinone), expressed high and low susceptibility to metabolic transformations with liver...
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Experience based decisional DNA to support smart product design
PublicationThis paper presents the idea of Smart Virtual Product Development (SVPD) system to support product design. The foundations of the system are based upon smart knowledge management techniques called Set of Experience Knowledge Structure (SOEKS) and Decisional DNA (DDNA). It enhances the industrial product development process by using the previous experiential knowledge gathered from the formal decisional activities. This experiential...
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Small Antenna Design Using Surrogate-Based Optimization
PublicationIn this work, design of small antennas using efficient numerical optimization is investigated. We exploit variable-fidelity electromagnetic (EM) simulations and the adaptively adjusted design specifications (AADS) technique. Combination of these methods allows us to simultaneously adjust multiple geometry parameters of the antenna structure of interest in a computationally feasible manner, leading to substantial reduction of the...
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Chitosan-based inks for 3D printing and bioprinting
PublicationThe advent of 3D-printing/additive manufacturing in biomedical engineering field has introduced great potential for the preparation of 3D structures that can mimic native tissues. This technology has accelerated the progress in numerous areas of regenerative medicine, especially led to a big wave of biomimetic functional scaffold developments for tissue engineering demands. In recent years, the introduction of smart bio-inks has...
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Materials Design for the Titanium Scaffold Based Implant
PublicationThe main objective of here presented research is a design the scaffold/porous titanium(Ti) alloy based composite material demonstrating better biocompatibility, longer lifetime andbioactivity behaviour for load-bearing implants. The development of such material is proposed bymaking a number of consecutive tasks. Modelling the mechanical, biomechanical and biologicalbehavior of porous titanium structure and an elaboration of results...
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Materials Design for the Titanium Scaffold Based Implant
PublicationThe main objective of here presented research is a design the scaffold/porous titanium(Ti) alloy based composite material demonstrating better biocompatibility, longer lifetime andbioactivity behaviour for load-bearing implants. The development of such material is proposed bymaking a number of consecutive tasks. Modelling the mechanical, biomechanical and biologicalbehavior of porous titanium structure and an elaboration of results...
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Design of a Planar UWB Dipole Antenna with an Integrated Balun Using Surrogate-Based Optimization
PublicationA design of an ultra-wideband (UWB) antenna with an integrated balun is presented. A fully planar balun configuration interfacing the microstrip input of the structure to the coplanar stripline (CPS) input of the dipole antenna is introduced. The electromagnetic (EM) model of the structure of interest includes the dipole, the balun, and the microstrip input to account for coupling and radiation effects over the UWB band. The EM...
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Specificity of Infant Digestive Conditions: Some Clues for Developing Relevant In Vitro Models
PublicationDigestion of nutrients is an essential function of the newborn infant gut to allow growth and development and understanding infant digestive function is essential to optimize nutrition and oral drug delivery. Ethical considerations prohibit invasive in vivo trials and as a consequence in vitro assays are often conducted. However, the choice of in vitro model parameters are not supported by an exhaustive analysis of the literature...
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Explicit solvent repulsive scaling replica exchange molecular dynamics ( RS‐REMD ) in molecular modeling of protein‐glycosaminoglycan complexes
PublicationGlycosaminoglcyans (GAGs), linear anionic periodic polysaccharides, are crucial for many biologically relevant functions in the extracellular matrix. By interacting with proteins GAGs mediate processes such as cancer development, cell proliferation and the onset of neurodegenerative diseases. Despite this eminent importance of GAGs, they still represent a limited focus for the computational community in comparison to other classes...
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NUMERYCZNE MODELOWANIE HYDRODYNAMIKI JAKO NARZĘDZIE WSPOMAGANIA PROJEKTOWANIA REKREACYJNYCH I SPORTOWYCH OBIEKTÓW WODNYCH
PublicationW artykule opisano zastosowanie obliczeń numerycznych w procesie projektowania, analizy działania oraz oceny bezpieczeństwa użytkowania wodnych obiektów rekreacyjnych i sportowych. Użytkownicy aquaparków, sportowcy, a szczególnie kibice, oczekują wyjątkowych doznań na obiektach wodnych z jednoczesną gwarancją bezpieczeństwa. Na te kwestie duży wpływ ma hydrodynamika przepływu. Aby właściwie dobrać parametry geometryczne i hydrauliczne...
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Praca z drewnem - Przestrzeń eksperymentu w tworzeniu architektury; Crafting Wood - Space of experiment in making architecture
PublicationW artykule przedstawiono eksperymenty z materiałem w tworzeniu architektury prowadzące do praktycznych rozwiązań w konstrukcji budynku. Takie podejście do tematyki zastosowania materiałów w architekturze nakreśla praktyczne aspekty tworzenia przestrzeni podczas pracy np. z drewnem. Podejście przedstawiono w kontekście dziedzictwa kulturowego podczas intensywnych warsztatów dotyczących tradycji i kultury budownictwa wybranych regionów...
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Rapid design closure of microwave components by means of feature-based optimization and adjoint sensitivities
PublicationIn this article, fast design closure of microwave components using feature-based optimization (FBO) and adjoint sensitivities is discussed. FBO is one of the most recent optimization techniques that exploits a particular structure of the system response to “flatten” the functional landscape handled during the optimization process, which leads to reducing its computational complexity. When combined with gradient-based search involving...
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Właściwości katalityczne i biomedyczne związków zawierających jony rutenu(II) oraz rutenu(III)
PublicationRuthenium complexes appear in scientific publications mainly as catalysts in the olefins metathesis process. In this review, we want to indicate the research niche regarding the use of ruthenium(II) and ruthenium(III) complexes in other catalytic processes, i.e. polymerization or epoxidation of olefins and depolymerization. We would like to combine the catalytic properties of ruthenium(II,III) complex compounds with their biomedical...
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Synthesis, physicochemical and theoretical studies on new rhodium and ruthenium dimers. Relationship between structure and cytotoxic activity
PublicationTwo dimeric compounds of the general formulae (Et3NH)2[Rh2(μ2-L)4Cl2] (1) (where L = thiophene-2-carboxylate) and [((η6-p-cymene)Ru)2(μ-Cl)3]PF6 (2) have been synthesized using a new method. The unique anionic complex 1 (space group P bca) has octahedral coordination in which the equatorial positions are occupied by the oxygen atoms of four thiophene-2-carboxylates in a paddle wheel fashion. In complex 2 (space group ), each Ru(II)...
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Predicting Value of Binding Constants of Organic Ligands to Beta-Cyclodextrin: Application of MARSplines and Descriptors Encoded in SMILES String
PublicationThe quantitative structure–activity relationship (QSPR) model was formulated to quantify values of the binding constant (lnK) of a series of ligands to beta–cyclodextrin (β-CD). For this purpose, the multivariate adaptive regression splines (MARSplines) methodology was adopted with molecular descriptors derived from the simplified molecular input line entry specification (SMILES) strings. This approach allows discovery of regression...