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Wyniki wyszukiwania dla: dynamics
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Long range molecular dynamics study of interactions of the eukaryotic glucosamine-6-phosphate synthase with fructose-6-phosphate and UDP-GlcNAc
PublikacjaGlucosamine-6-phosphate synthase (EC 2.6.1.16) is responsible for catalysis of the first and practically irreversible step in hexosamine metabolism. The final product of this pathway, uridine 5 diphospho Nacetyl- d-glucosamine (UDP-GlcNAc), is an essential substrate for assembly of bacterial and fungal cell walls. Moreover, the enzyme is involved in phenomenon of hexosamine induced insulin resistance in type II diabetes, which...
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Toward mechanosynthesis of diamondoid sructures: viii. quantum-chemical molecular dynamics simulations of hexagonal silicon-iv structure synthesis with stm
Publikacjaw tej publikacji badano metodami kwantowo-chemicznymi różne strategie mechanosyntezy heksagonalnego krzemu iv. określono przybliżone warunki mechanosyntezy krzemu w formie lonsdaleitu za pomocą uhv-spm.
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Phonon confinement and interface lattice dynamics of ultrathin high-k rare earth sesquioxide films: the case of Eu2O3 on YSZ(001)
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Tackling Air Pollution in Cities with Modelling and Simulation: Remote Group Model Building as an Educational Tool Supporting System Dynamics Modelling
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Dynamics of hepatitis B virus quasispecies heterogeneity in association with nucleos(t)ide analogue treatment determined by MALDI-TOF MS
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Arginine-, d-arginine-vasopressin, and their inverso analogues in micellar and liposomic models of cell membrane: CD, NMR, and molecular dynamics studies
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Ergodicity and model quality in template-restrained canonical and temperature/Hamiltonian replica exchange coarse-grained molecular dynamics simulations of proteins
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Structural elucidation of transmembrane transporter protein bilitranslocase: Conformational analysis of the second transmembrane region TM2 by molecular dynamics and NMR spectroscopy
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Characteristics of hydration water around hen egg lysozyme as the protein model in aqueous solution. FTIR spectroscopy and molecular dynamics simulation
PublikacjaW niniejszej pracy przedstawiono wyniki badań dotyczące hydratacji białka modelowego - lizozymu z jaja kurzego w roztworze wodnym. Wiodącą techniką stosowaną w badaniach była spektroskopia oscylacyjna FTIR z zastosowaniem techniki rozcieńczenia izotopowego wody półciężkiej HDO w roztworze wody zwykłej. Analiza widma HDO przy pomocy "metody widm zaburzonych" pozwoliła na wyizolowanie widma wody zaburzonej przez lizozym, a tym samym...
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An interval estimator for chlorine monitoring in drinking water distribution systems under uncertain system dynamics, inputs and chlorine concentration measurement errors
PublikacjaThe design of an interval observer for estimation of unmeasured state variables with application to drinking water distribution systems is described. In particular, the design process of such an observer is considered for estimation of the water quality described by the concentration of free chlorine. The interval observer is derived to produce the robust interval bounds on the estimated water quality state variables. The stability...
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Interactions of N-alkyl-N-methylmorpholinium based ionic liquids with acetonitrile studied by density and velocity of sound measurements and molecular dynamics simulations
PublikacjaMorpholinium-based ionic liquids (ILs) and their mixtures with polar co-solvents are an interesting class of emerging electrolytes in electrochemistry that is relatively poorly studied. In this work, densities and sound velocities of four ILs, N-ethyl-N-methylmorpholinium tetrafluoroborate, N-butyl-N-methylmorpholinium tetrafluoroborate, N-octyl-N-methylmorpho-linium tetrafluoroborate and N-decyl-N-methylmorpholinium tetrafluoroborate...
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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
PublikacjaIn 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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Electromagnetic Control and Dynamics of Generalized Burgers’ Nanoliquid Flow Containing Motile Microorganisms with Cattaneo–Christov Relations: Galerkin Finite Element Mechanism
PublikacjaIn our research work, we have developed a model describing the characteristics of the bio-convection and moving microorganisms in the flows of a magnetized generalized Burgers’ nanoliquid with Fourier’s and Fick’s laws in a stretchable sheet. Considerations have been made to Cattaneo–Christov mass and heat diffusion theory. According to the Cattaneo–Christov relation, the Buongiorno phenomenon for the motion of a nanoliquid in...
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Analysis of interactions responsible for vasopressin binding to human neurohypophyseal hormone receptors—molecular dynamics study of the activated receptor–vasopressin–Gα systems
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Current understanding of the effects of inspiratory resistance on the interactions between systemic blood pressure, cerebral perfusion, intracranial pressure, and cerebrospinal fluid dynamics
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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
PublikacjaAmphotericin 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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"Car-Parrinello molecular dynamics" jako kluczowe narzędzie informatyczne w badaniach syntezy cienkich warstw diamentowych metodą PA CVD
PublikacjaPraca omawia zastosowanie metody Car-Parrinello MD w symulacji procesu wzrostu cienkich warstw diamentowych w metodzie PAC VD.
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The Product of Matrix Metalloproteinase Cleavage of Doxorubicin Conjugate for Anticancer Drug Delivery: Calorimetric, Spectroscopic, and Molecular Dynamics Studies on Peptide–Doxorubicin Binding to DNA
PublikacjaMatrix metalloproteinases (MMPs) are extracellular matrix degradation factors, promoting cancer progression. Hence, they could provide an enzyme-assisted delivery of doxorubicin (DOX) in cancer treatment. In the current study, the intercalation process of DOX and tetrapeptide-DOX, the product of the MMPs' cleavage of carrier-linked DOX, into dsDNA was investigated using stationary and time-resolved fluorescence spectroscopy, UV-Vis...
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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
PublikacjaAn 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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Positive and negative feedback loops in nutrient phytoplankton interactions related to climate dynamics factors in a shallow temperate estuary (Vistula Lagoon, southern Baltic)
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A prototypical non-malignant epithelial model to study genome dynamics and concurrently monitor micro-RNAs and proteins in situ during oncogene-induced senescence
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Biogeochemical and mineralogical effects of Fe-P-S dynamics in sediments of continental shelf sea: Impact of salinity, oxygen conditions, and catchment area characteristics
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Dynamics of changes in iron concentration and total iron binding capacity in blood plasma of goat kids during their first month of life (Short Communication)
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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
PublikacjaPancreatic 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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Correction to: A prototypical non-malignant epithelial model to study genome dynamics and concurrently monitor micro-RNAs and proteins in situ during oncogene-induced senescence
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Dynamics of fault arc traveling along busbars in high voltage switchboards = Dynamika łuku zwarciowego przemieszczającego się wzdłuż szyn rozdziel-nic wysokiego napięcia
PublikacjaThe paper presents the results of magnetic induction and electrodynamic force calculations acting on arc column during short-circuit in medium voltage air-insulated bus-bars. The gap between the bars was 120 mm and the prospective short-circuit currents ranged from 4 kA to 8 kA. The paper also shows the measurement results of average velocity fault arc depending on currents arc diameter and arc current was established and described....
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Preferential solvation in (amide+alcohol) binary mixtures. Part 2. The N-methylpyrrolidinone+methanol mixture at T = 313.15 K: thermodynamic resultsand molecular dynamics calculations.
PublikacjaBadano zjawisko preferencyjnej solwatacji amidu (N-metylopyrrolidonu) przez metanol wykorzystując dwie uzupełniające się metody: bezpośrednich pomiarów własności termodynamicznych roztworu oraz symulacji komputerowych. W metodzie pierwszej dokonano pomiarów wielkości termodynamicznych takich jak: nadmiarowa energia swobodna mieszania, nadmiarowa objętość mieszania oraz współczynnika ściśliwości izotermicznej mieszaniny,...
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Preferential solvation in (amide+alcohol) binary mixtures. Part 1. The N- methylpyrrolidinone+ethanol mixture at T = 313.15 K: thermodynamic resultsand molecular dynamics calculations.
PublikacjaBadano zjawisko preferencyjnej solwatacji amidu (N-metylopyrrolidonu) przez etanol wykorzystując dwie uzupełniające się metody: bezpośrednich pomiarów własności termodynamicznych roztworu oraz symulacji komputerowych. W metodzie pierwszej dokonano pomiarów wielkości termodynamicznych takich jak: nadmiarowa energia swobodna mieszania, nadmiarowa objętość mieszania oraz współczynnika ściśliwości izotermicznej mieszaniny,...
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Investigation of mechanism of desmopressin binding in vasopressin V2 receptor versus vasopressin V1a and oxytocin receptors: Molecular dynamics simulation of the agonist-bound state in the membrane–aqueous system
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Study of New Oxytocin Antagonist Barusiban (Fe200 440) Affinity Toward Human Oxytocin Receptor Versus Vasopressin V1a and V2 Receptors - Molecular Dynamics Simulation in POPC Bilayer
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Towards temperature-dependent coarse-grained potentials of side-chain interactions for protein folding simulations. I: Molecular dynamics study of a pair of methane molecules in water at various temperatures
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Understanding ion–ion and ion–solvent interactions in aqueous solutions of morpholinium ionic liquids with N-acetyl-L-alaninate anion through partial molar properties and molecular dynamics simulations
PublikacjaAmino acid ionic liquids (AAILs) provide a low toxicity, biodegradable alternative to conventional ionic liquids, while also maintaining solubility in water. Densities and sound velocities of aqueous solutions of four amino acid ionic liquids (AAILs), based on the N-alkyl-N-methylmorpholinium ([Mor1,R], R = 2, 3, 6, 8) cation and N-acetyl-L-alaninate ([N-Ac-L-Ala]) anion were measured at T = (293.15–313.15) K and at atmospheric...
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3-Methoxytyramine Is the Major Metabolite of Released Dopamine in the Rat Frontal Cortex: Reassessment of the Effects of Antipsychotics on the Dynamics of Dopamine Release and Metabolism in the Frontal Cortex, Nucleus Accumbens, and Striatum by a Simple T
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Toward Mechanosynthesis of Diamondoid Structures: VI. Quantum-Chemical Molecular Dynamics Comparison of Conditions for the STM Tip Driven Mechanosynthesis on Hydrogenated Si(111), Si(110) and Si(100) Surfaces.
Publikacjamożliwość prototypowania przejściowych generacji nano-urządzeń otrzymanych drogą pozycjonowanej mechanosyntezy za pomocą stm wyposażonego w ostrze typu swcnt są analizowane metodą kwantowo-chemicznej dynamiki molekularnej. proponowana strategia syntezy polega na insercji atomów si oraz cząsteczek sih2 we wiązania si-h na uwodornionej powierzchni si(111), si(110) oraz si(100) kryształu krzemu. rezultaty modelowania sugerują, że...
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Numerical modelling of POC dynamics in the southern Baltic under possible future conditions determined by nutrients, light and temperature**The study was financially supported by the Polish Ministry of Science and Higher Education (grants: NN305 111636 and NN306 404338) and Baltic-C – the BONUS funded project.
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Statistical properties of a modified standard map in quantum and classical regimes
PublikacjaWe present a model—a modified standard map. This model has interesting properties that allow quantum–classical correspondences to be studied. For some range of parameters in the classical phase space of this model, there exist large accelerator modes. We can create a family of maps that have large accelerator modes.
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Nonlinear planar modeling of massive taut strings travelled by a force-driven point-mass
PublikacjaThe planar response of horizontal massive taut strings, travelled by a heavy point-mass, either driven by an assigned force, or moving with an assigned law, is studied. A kinematically exact model is derived for the free boundary problem via a variational approach, accounting for the singularity in the slope of the deflected string. Reactive forces exchanged between the point-mass and the string are taken into account via Lagrange...
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Extreme bottom velocities induced by wind wave and currents in the Gulf of Gdańsk
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Numerical modeling of hydrodynamics and sediment transport—an integrated approach
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An evaluation and implementation of the regional coupled ice-ocean model of the Baltic Sea
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Diurnal variability of atmospheric water vapour, precipitation and cloud top temperature across the global tropics derived from satellite observations and GNSS technique
PublikacjaThe diurnal cycle of convection plays an important role in clouds and water vapour distribution across the global tropics. In this study, we utilize integrated moisture derived from the global navigation satellite system (GNSS), satellite precipitation estimates from TRMM and merged infrared dataset to investigate links between variability in tropospheric moisture, clouds development and precipitation at a diurnal time scale. Over...
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On finite element modelling of architectural fabrics for hanging roofs
PublikacjaArtykuł dotyczy modelowania konstytutywnego i identyfikacji parametrów materiałowych dla tkanin technicznych powszechnie stosowanych w konstrukcjach membranowo-cięgnowych. Autorzy przedstawiają krótką charakterystyke modeli stosowanych w opisie zachowania sie tkanin technicznych. Opisano metodę do idetyfikacji nieliniowo-sprężystych właściwości tkanin technicznych. Dodatkowo dokonao porówania wyników z prób jednoosiowego rozciągania...
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Rheological Problems of Technical Fabirc
PublikacjaW pracy przedstawiono wyniki identyfikacji modeli Chaboche'a i Schapery dla tkaniny technicznej Panama.
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Methods of material parameters identification for isotropic damage in viscoplastic flow conditions
PublikacjaW pracy zaprezentowano trzy metody identyfikacji parametrów materiałowych dla izotropowego zniszczenia w warunkach lepkoplastycznego płynięcia. Przedstawiono wyniki identyfikacji dla dwóch stopów aluminium, które następnie zweryfikowano porównując wyniki symulacji numerycznych z wynikami eksperymentalnymi.
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Identification of nonlinear viscoelastic properties of the ''Panama'' fabric
PublikacjaTkanina techniczna Panama wytwarzana przez firmę Sattler (Niemcy)wykazuje cechy nieliniowe w tym właściwości lepkosprężyste w czasie testów długoterminowych. Na podstawie jednoosiowych testów płynięcia i regeneracji przeprowadzonych dla pięciu poziomów obciążenia przeprowadzono identyfikacje nieliniowych lepkosprężystych właściwości tkaniny. Do opisu zależności konstytutywnych użyto całkowego modelu Schapery'ego. Zastosowano funkcję...
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Constructional properties of polycarbonate plates for EURO 2012 Gdansk stadium
PublikacjaPrzedstawiono wyniki badań doświadczalnych dla płyt z poliwęglanu litego, które miały zostać wykorzystane jako materiał konstrukcyjno-osłonowy stadionu piłkarskiego na mistrzostwa Euro 2012 w Gdańsku. Zidentyfikowano moduł Younga oraz Poissona, wykonano próby cykliczne oraz pełzania. Właściwości mechaniczne poliwęglanu litego oceniono jako dobre, choć obawy budzą mikrorysy pojawiające się podczas badań w strukturze materiału.
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Regression points in non-intrusive polynomial chaos expansion method and D-optimal design
PublikacjaThe paper addresses selected issues of uncertainty quantification in the modelling of a system containing surgical mesh used in ventral hernia repair. Uncertainties in the models occur e.g. due to variability of abdominal wall properties among others. In order to include them, a non-intrusive regression-based polynomial chaos expansion method is employed. Its accuracy depends on the choice of regression points. In the study a relation...
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Identification of inertia, damping and stiffness parameters for low pressure steam turbine framework.
PublikacjaW pracy przedstawiono metodę identyfikacji masy tłumienia i sztywności kadłuba części niskoprężnej turbiny parowej 200MW.
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Drivetrain of a Wind Turbine
PublikacjaIn a most commonly met design of a wind turbine the power is transmitted from the rotor to the generator through the system composed of the main shaft, friction connection, multiplying gearbox and a flexible coupling. The driving system comprises almost a complete set of the machine elements being described during machine design lectures and can serve as an interesting illustration...
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Experimental research on technical fabric of the Forest Opera Roof in Sopot
PublikacjaThe experimental analysis of the technical fabric Valmex is presented. The study involves uniaxial tensile, cyclic, rheological and biaxial tests. Some of the main differencies between two types of the analysed material have been identified. Mechanical properties of the textile have been modeled by the viscoelastic standard model with quite good effect.