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Search results for: river formation dynamics
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CCDC151 Mutations Cause Primary Ciliary Dyskinesia by Disruption of the Outer Dynein Arm Docking Complex Formation
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Buffer contribution to formation enthalpy of copper(II)–bicine complex determined by isothermal titration calorimetry method
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Formation and Growth of the Crack in Bonded Joints Under Mode I Fracture: Substrate Deflection at Crack Vicinity
PublicationAdhesive bonding is now commonly used in aircraft, cars, boats, etc. In these applications, thin panels are often bonded. In such thin structures, heterogeneous mechanical loading along the bondline edge (or potential crack front), is likely to arise due to 3D structural effects. The crack front and its vicinity is a special region, in that it is where structural properties of the adherend material meet those of the adhesive (discontinuity)....
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One-step formation of n-alkenyl-malonamides and n-alkenyl-thiomalonamides from carbamoyl meldrum's acids.
PublicationA one-pot synthesis for the preparation of N-alkenyl-malonamides and N-alkenyl-thiomalonamides was developed. 5-[Hydroxy/mercapto(aryl/alkylamino)methylene]-2,2-dimethyl-1,3-dioxane-4,6-dione act as a source of ketenes that react with the tautomeric form of alkyl-(2-phenyl-propylidene)-amines. A possible [2+2] or [4+2] cycloaddition product of ketene to imines was not observed.
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Identification of 1H‐indene‐(1, 3, 5, 6)‐tetrol derivatives as potent pancreatic lipase inhibitors using molecular docking and molecular dynamics approach
PublicationPancreatic lipase is a potential therapeutic target to treat diet-induced obesity in humans, as obesity-related diseases continue to be a global problem. Despite intensive research on finding potential inhibitors, very few compounds have been introduced to clinical studies. In this work, new chemical scaffold 1H-indene-(1,3,5,6)-tetrol was proposed using knowledge-based approach, and 36 inhibitors were derived by modifying its...
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Mechanism of Binding of Antifungal Antibiotic Amphotericin B to Lipid Membranes: An Insight from Combined Single-Membrane Imaging, Microspectroscopy, and Molecular Dynamics
PublicationAmphotericin B is a lifesaving polyene antibiotic used in the treatment of systemic mycoses. Unfortunately, the pharmacological applicability of this drug is limited because of its severe toxic side effects. At the same time, the lack of a well-defined mechanism of selectivity hampers the efforts to rationally design safer derivatives. As the drug primarily targets the biomembranes of both fungi and humans, new insights into the...
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Tetracycline degradation for wastewater treatment based on ozone nanobubbles advanced oxidation processes (AOPs) – Focus on nanobubbles formation, degradation kinetics, mechanism and effects of water composition
PublicationPresence of pharmaceuticals, especially antibiotics, in industrial and domestic effluents causes serious damage to the environment. Classic wastewater treatment processes, in particular conventional biological treatment methods, are not sufficient to rapidly eliminate antibiotics. Typically, Advanced Oxidation Processes (AOPs) based on activation of hydrogen peroxide, ozone or persulfate for formation of particular type of radical...
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Spectroscopic studies on physicochemical properties of selected unsymmetrical bisacridine derivatives and NMR analysis of their interactions with the model sequence Pu22 aided by molecular dynamics
PublicationIn recent years, new promising acridine derivatives have appeared, belonging to the unsymmetrical bisacridines (UAs) family with high anticancer activity. Both their physicochemical properties and their mechanism of action at the molecular level have not been thoroughly analyzed so far. Four derivatives were selected for the study, termed as: C-2028, C-2041, C-2045 and C-2053. The first aim of this work was to determine the protonation...
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Early stages of condensation from the gaseous phase in a H2O-N2 system: a molecular dynamics study.
PublicationW pracy przedstawiono wyniki symulacji wczesnych etapów kondensacji z fazy gazowej w układzie xH2O (1-x)N2. Przeanalizowano całkowitą liczbę klastrów, średni rozmiar klastra i rozmiar klastra maksymalnego w funkcji czasu.
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Molecular dynamics simulation and MM-PBSA analysis of Oxytricha nova TEBP ternary complex with ssDNA
PublicationPraca dotyczy badań metodami chemii obliczeniowej właściwości elektrostatycznych i termodynamicznych kompleksu telomerowego białka TEBP pochodzącego z organizmu Oxytricha z jednoniciowym telomerowym DNA (ssDNA).
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On dynamics of flexible branched shell structures undergoing large overall motion using finite elements
PublicationZaprezentowano autorski algorytm do analizy dynamicznej powłok sprężystych oparty na niejawnym schemacie Newmarka. Rozważania dotyczą całkowania po czasie dynamicznych równań ruchu sformułowanych w ramach nieliniowej sześcioparametrowej teorii powłok. Opracowanie zawiera pewne elementy analizy statycznej, poprzedzającej badania dynamiczne. Przykłady numeryczne prezentują zastosowanie algorytmu stanowią podstawową część pracy.
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Computational Fluid Dynamics and Experimental Studies of a New Mixing Element in a Static Mixer as a Heat Exchanger
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Molecular dynamics simulation of human neurohypophyseal hormone receptors complexed with oxytocin—modeling of an activated state
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Orientational Order and Dynamics of Nematic Multipodes Based on Carbosilazane Cores Using Optical and Dielectric Spectroscopy
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Band structure, Born effective charges, and lattice dynamics of CuInS2 from ab initio calculations
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UNRES server for physics-based coarse-grained simulations and prediction of protein structure, dynamics and thermodynamics
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Adsorption dynamics of chlorinated hydrocarbons from multi-component aqueous solution onto activated carbon
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Study of Direct Methanol Fuel Cell Process Dynamics Using Dynamic Electrochemical Impedance Spectroscopy
PublicationA new technique, which was developed to characterize the direct methanol fuel cell under work conditions, has been presented in this paper. The impedance measurements were made using dynamic electrochemical impedance spectroscopy research technique in the galvanostatic mode, using multiple sinusoidal excitation. Obtained results show, that together with an increase of the temperature and working load, the global impedance...
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Editorial: smart modeling support for managing complexities and dynamics of knowledge-based systems-part 1
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Theoretical Investigation of the Electron-Transfer Dynamics and Photodegradation Pathways in a Hydrogen-Evolving Ruthenium-Palladium Photocatalyst
PublicationTime-dependent density functional theory calcula- tions combinedwith the Marcus theory of electron transfer (ET) were app lied on the molecular photocatalys t [(tbbpy) 2 Ru(tpph z)PdC l 2 ] 2 + in order to elucidate thelight-in- duced relaxation pathways populated upon excitation in the longer wavelength range of its absorption spectrum. The computational resultsshow that after the initial excitation, metal (Ru) to ligand (tpphz)chargetransfer...
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Pre‐exascale HPC approaches for molecular dynamics simulations. Covid‐19 research: A use case
PublicationExascale computing has been a dream for ages and is close to becoming a reality that will impact how molecular simulations are being performed, as well as the quantity and quality of the information derived for them. We review how the biomolecular simulations field is anticipating these new architectures, making emphasis on recent work from groups in the BioExcel Center of Excellence for High Performance Computing. We exemplified...
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Improvements and new functionalities of UNRES server for coarse-grained modeling of protein structure, dynamics, and interactions
PublicationIn this paper we report the improvements and extensions of the UNRES server (https://unres-server.chem.ug.edu.pl) for physics-based simulations with the coarse-grained UNRES model of polypeptide chains. The improvements include the replacement of the old code with the recently optimized one and adding the recent scale-consistent variant of the UNRES force field, which performs better in the modeling of proteins with the β and the...
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Formation of high-carbon abrasion-resistant surface layers when high-energy heating by high-frequency currents
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Formation, crystal and molecular structures of heteroleptic zinc(II) tri-tert-butoxysilanethiolates with ZnNO2S2 and ZnN2S2 coordination pattern.
PublicationZsyntetyzowano pięć tri-tert-butoksysilanotiolanów cynku zawierających jako dodatkowe ligandy heterocykliczne, zasady azotowe. Wzór ogólny tych kompleksów to Zn(SSi(OBut)3)2L, gdzie L=alfa-pikolina, 2,4-lutydyna, N-metyloimidazol lub Zn(SSiOBut)3)2L2, gdzie L=N-metyloimidazol lub pirydyna. Określono strukturę krystaliczną otrzymanych związków oraz zmierzono widma IR i NMR.
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Assessment of the factors influencing on the formation of energy-oriented modes of electric power consumption by water-drainage installations of the mines
PublicationPurpose. Performing the analysis to determine energy-efficient modes and assess the characteristics of the main indicators of electric power consumption by mine water-drainage installations based on the developed research mathematical model. Methods. To achieve the purpose set, a methodology is used to develop the multiple multifactor correlation-regression modeling with respect to the modes of electric power consumption by electrical...
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Meldrum’s acid assisted formation of tetrahydroquinolin‑2‑one derivatives a short synthetic pathway to the biologically useful scaffold
PublicationA new method for the preparation of tetrahydroquinolin-2-one derivatives is presented. This approach involves a two-step reaction between enaminones and acylating agents, immediately followed by electrophilic cyclization, all within a single synthesis procedure, eliminating the need to isolate intermediates. The entire process is facilitated by the use of acyl Meldrum’s acids which not only shortens the preparation time of the...
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Comparison of the effect of montmorillonite, magnesium hydroxide and a mixture of both on the flammability properties and mechanism of char formation of HDPE composites
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Formation of ultra-small Mn3O4 nanoparticles trapped in nanochannels of hollow carbon spheres by nanoconfinement with excellent supercapacitor performance
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Co-crystal formation between 2-amino-4,6-dimethylpyrimidine and new p-xylylene-bis(thioacetic) acid
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Formation, crystal and molecular structures of heteroleptic zinc(II) tri-tert-butoxysilanethiolates with ZnNO2S2 and ZnN2S2 coordination pattern
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Lymphangiogenesis Facilitates Initial Lymph Formation and Enhances the Dendritic Cell Mobilizing Chemokine CCL21 Without Affecting Migration
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Assessment of antibiotic resistance and biofilm formation of Enterococcus species isolated from different pig farm environments in Poland
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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
PublicationSol–gel layers have been the subject of many studies in recent decades. However, very little information exists about layers in which carbon structures are developed in situ. Using the spin-coating method, we obtained thin iron-doped SiO2/C composite films. The results of Raman spectroscopy showed that our samples consisted of graphitic forms and polymers. The latter’s contribution decreases with rising temperature. FTIR and EDS...
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Effect of fluctuation of current void ratio on the shear zone formation in granular bodies within micro-polar hypoplasticity
PublicationW artykule przedstawiono wyniki numerycznej analizy wpływu fluktuacji wskaźnika porowatości w materiałach granulowanych na powstawanie lokalizacji odkształceń. Obliczenia wykonano dla ściskania dwuosiowego stosując metodę elementów skończonych na bazie mikropolarnego prawa hipoplastycznego
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Influence of a characteristic length on shear zone formation in granular bodies within a polar, non-local and gradient hypoplasticity
PublicationW artykule przedstawiono wyniki obliczeń lokalizacji odkształceń stycznych w materiałach granulowanych w ramach teorii hipoplastycznej rozszerzonej o efekty gradientowe, nielokalne i mikro-polarne. Analizę MES wykonano dla ściskania i rozciągania w płaskim stanie odkształcenia.
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EARTHQUAKE ENGINEERING & STRUCTURAL DYNAMICS
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CLIMATE DYNAMICS
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Conformation analysis and semiclassical dynamics study of charge exchange process induced by collision of C2+ ions with tetrahydrofuran
PublicationWe present the results of recent investigations of charge transfer processes in the collisions of C²⁺ ions with heterocyclic molecules of tetrahydrofuran.
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Modelling of a medium-term dynamics in a shallow tidal sea, based on combined physical and neural network methods
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Ammonium sorption from aqueous solutions by the natural zeolite Transcarpathian clinoptilolite studied under dynamics conditons
PublicationPrzeprowadzone badania z wykorzystaniem wodnych roztworów modelowych amoniaku mogą stanowić podstawę do następujących wniosków:- maksymalna pojemność sorpcyjna klinoptylolitu w stosunku do jonów NH4+ w warunkach dynamicznych jest zdecydowanie wyższa niż w warunkach statycznych,- proces usuwania jonów amonowych podlega intensyfikacji w przypadku zastosowania frakcji zeolitu o mniejszej średnicy ziaren,- istotną rolę w procesie sorpcji...
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Impact of climate and humans on the range dynamics of the woolly mammoth (Mammuthus primigenius) in Europe during MIS 2
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Regional effects of amphetamine, cocaine, nomifensine and GBR 12909 on the dynamics of dopamine release and metabolism in the rat brain
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Interfaces with Structure Dynamics of the Workhorses from Cells Revealed through Cross-Linking Mass Spectrometry (CLMS)
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Mechanism of recognition of parallel G-quadruplexes by DEAH/RHAU helicase DHX36 explored by molecular dynamics simulations
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New possibilities of the passive layer cracking dynamics detection using a new Dynamic Electrochemical Impedance Spectroscopy.
PublicationNowa metoda Dynamicznej Elektrochemicznej Spektroskopii Impedancyjnej opracowana w Katedrze Elektrochemii, Korozji i Inżynierii Materiałowej Politechniki Gdańskiej daje możliwości określania charakterystyki impedancyjnej w dziedzinie czasu podczas procesu pękania ochronnej warstwy pasywnej. Fakt ten jest związany z procedurą analizującą wspomnianej techniki, która umożliwia selektywną analizę czasowo-częstotliwościową uzyskanych...
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Cooling System with PCM Storage for an Office Building: Experimental Investigation Aided by a Model of the Office Thermal Dynamics
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Reduced Phase Separation and Slowing of Dynamics in Polyurethanes with Three-Dimensional POSS-Based Cross-Linking Moieties
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Orientational order and dynamics of the dendritic liquid crystal organo-siloxane tetrapodes determined using dielectric spectroscopy
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Increasing Energy Efficiency and Productivity of the Comminution Process in Tumbling Mills by Indirect Measurements of Internal Dynamics—An Overview
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Investigation on the effect of anti-pitch fins for reducing the motion and acceleration of ships using computational fluid dynamics
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