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Wyniki wyszukiwania dla: RIVER ICE DYNAMICS
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Self-assembly and interactions of short antimicrobial cationic lipopeptides with membrane lipids: ITC, FTIR and molecular dynamics studies
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Expansion and population dynamics of a non-native invasive species: the 40-year history of American mink colonisation of Poland
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Dynamics of cutting power during sawing with circular saw blades as an effect of wood properties changes in the cross section
PublikacjaIn the paper the effect of the method calculation upon the cutting power is presented. In computations were used models in which fracture toughness was incorporated. The comparison concerned models as follows: FM-CM – classic model in which the sum of all uncut chip thicknesses of the simultaneously teeth engaged represented the mean uncut chip thickness, FM-FDM – full dynamical model in which besides variable uncut chip thickness...
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Diagnostics of UV Nanosecond Laser Generated Plasma Plume Dynamics in Ambient Air Using Time-Resolved Imaging
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MM/PBSA analysis of molecular dynamics simulations of bovine beta-lactoglobulin: free energy gradients in conformational transitions?
PublikacjaPraca dotyczy pH zależnych zmian konformacyjnych EF pętli beta-laktoglobuliny. Zmiany te są śledzone za pomocą metod obliczeniowych chemii (dynamika molekularna oraz metody MM/PBSA).
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Effect of the Catalytic Center on the Electron Transfer Dynamics in Hydrogen-Evolving Ruthenium-Based Photocatalysts Investigated by Theoretical Calculations
PublikacjaThe light-induced relaxation pathways in the molecular photocatalyst [(tbbpy)2Ru(tpphz)PtCl2]2+ are investigated with time-dependent density functional theory calculations together with the Marcus theory of electron transfer (ET). The calculations show that metal (Ru) to ligand (tpphz) charge transfer (MLCT) triplet states are populated following an excitation in the longer wavelength range of the absorption spectrum, but that an...
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Dipole-driven dynamics for near-threshold electron/positron interactions with pyrimidinic DNA bases: a path to compound formations
PublikacjaCalculations are reported for electron and positron scattering from isolated cytosine and thymine, where the two pyrimidinic single-ring DNA bases, in the gas-phase at energies near the elastic threshold, they reveal the special features of the dipole-driven scattering states. All molecules examined exhibit, in fact, supercritical (>1.67 D) permanent dipoles which can therefore also support, below threshold, excited bound compound...
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Hydrophobic and hydrophilic properties of pollutants as a factor influencing their redistribution during snowpack melt
PublikacjaGlaciers accumulate organic pollutants delivered by snow. However, our understanding of the exact dynamics of organic pollutants in the snowpack relies primarily on laboratory experiments and mathematical models. To fill the gap related to the detailed field data, we have conducted observations of melting snow profiles in two locations and three different stages of melting on one High Arctic glacier, as well as in superimposed...
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Metric entropy and digital image correlation in deformation dynamics analysis of fibre glass reinforced composite under uniaxial tension
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Molecular dynamics study of 4-OH-phenylacetyl- D -Y(Me)FQNRPR-NH 2 selectivity to V1a receptor
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Historic bridge modelling using laser scanning, ground penetrating radar and finite element methods in the context of structural dynamics
PublikacjaPraca dotyczy modelowania MES zabytkowej konstrukcji mostowej przy użyciu danych geometrycznych pochodzących ze skanowania laserowego oraz georadaru. Z uwagi na brak badań materiału budujcego most, przeprowadza się analize wrażliwości konstrukcji na zmiany modułu sprężystości granitu.
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Optical method supported by machine learning for dynamics of C‐reactive protein concentrations changes detection in biological matrix samples
PublikacjaIn this article we present the novel spectroscopy method supported with machine learning for real-time detection of infectious agents in wastewater. In the case of infectious diseases, wastewater monitoring can be used to detect the presence of inflammation biomarkers, such as the proposed C-reactive protein, for monitoring inflammatory conditions and mass screening during epidemics for early detection in communities of concern,...
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Three-dimensional modeling and automatic analysis of the human nasal cavity and paranasal sinuses using the computational fluid dynamics method
PublikacjaPurpose The goal of this study was to develop a complete workflow allowing for conducting computational fluid dynam- ics (CFD) simulation of airflow through the upper airways based on computed tomography (CT) and cone-beam computed tomography (CBCT) studies of individual adult patients. Methods This study is based on CT images of 16 patients. Image processing and model generation of the human nasal cavity and paranasal sinuses...
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Fully Automated AI-powered Contactless Cough Detection based on Pixel Value Dynamics Occurring within Facial Regions
PublikacjaIncreased interest in non-contact evaluation of the health state has led to higher expectations for delivering automated and reliable solutions that can be conveniently used during daily activities. Although some solutions for cough detection exist, they suffer from a series of limitations. Some of them rely on gesture or body pose recognition, which might not be possible in cases of occlusions, closer camera distances or impediments...
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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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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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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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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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Dynamics of hepatitis B virus quasispecies heterogeneity in association with nucleos(t)ide analogue treatment determined by MALDI-TOF MS
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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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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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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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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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"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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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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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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Unusual structural properties of water within the hydration shell of hyperactive antifreeze protein
PublikacjaMany hypotheses can be encountered explaining the mechanism of action of antifreeze proteins. One widespread theory postulates that the similarity of structural properties of solvation water of antifreeze proteins to ice is crucial to the antifreeze activity of these agents. In order to investigate this problem, the structural properties of solvation water of the hyperactive antifreeze protein from Choristoneura fumiferana were...
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Two examples of Quantum Dynamical Semigroups
PublikacjaThe Hamiltonians of the considered bi-partite systems are of the form $$ H_{S,R} = H_S /times 1_R + Q_{S} /times M_R + 1_S /times H_R $$ Subindex $S$ corresponds to the observed system and $R$ to the reservoir (the enviroment of $S$). Two classes of systems are distinguished: the discrete-continuous...
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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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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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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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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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Development of a solventless stir bar sorptive extraction/thermal desorption large volume injection capillary gas chromatographic-mass spectrometric method for ultra-trace determination of pyrethroids pesticides in river and tap water samples
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Identification attempts of toluene sources in post-flood sediment samples from the Odra river (flood 1997). Identyfikacja źródeł toluenu w próbkach osadów popowodziowych pobranych z rzeki Odry (powódź 1997).
PublikacjaPrzedstawiono badania mające na celu oznaczanie zawartości toluenu w próbkach osadów dennych i w próbkach mikrobiologicznych. W badaniach wykorzystano zestaw do jednoczesnego wymywania i wychwytywania analitów na stałym sorbencie (Purge and Trap). Oznaczenia końcowe wykonano z wykorzystaniem techniki chromatografii gazowej połączonej ze spektrometrem mas.
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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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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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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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WSPÓŁCZESNE OCHŁODZENIE REJONU SZETLANDÓW POŁUDNIOWYCH I PÓŁNOCO-ZACHODNICH KRAŃCÓW PÓŁWYSPU ANTARKTYCZNEGO
PublikacjaThe paper discusses changes of hydro-climatic conditions occurring in the South Shetland Islands and in NW parts of the Antarctic Peninsula in the 1979–2016 years period. These changes are important for evaluation of the transformation of marine and coastal ecosystems. The general feature of these changes was a transition from the strong warming phase to the cooling phase, which took place around the year 2000. The paper presents...
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Wpływ ascenzji wód piętra kredowego na jakość wód plejstoceńskiego poziomu wodonośnego w zachodniej części Żuław Gdańskich = The influence of ascent from cretaceous to pleistocene aquifer on the groundwater quality in the western part of Vistula River Delta
PublikacjaZachodnia część delty Wisły jest regionem zasobnym w wody podziemne. Występują one w utworach kredy górnej i plejstocenu. Szczególnie korzystne warunki hydrogeologiczne występują w pogrzebanej dolinie wypełnionej piaskami i żwirami, przebiegającej wzdłuż zachodniej granicy Żuław Gdańskich. W zasilaniu plejstoceńskiego poziomu wodonośnego w tym rejonie znaczący udział ma ascenzja wód z pietra kredowego. Udział ten zaznacza się...
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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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Swarm Algorithms in Modern Engineering Optimization Problems
PublikacjaComplexity of today engineering problems is constantly increasing. Scientists no longer are facing issues, for which simple, mathematical programming methods are sufficient. Issues like autonomic vehicle navigation or classification are considered to be challenging, and although there exist valid means to solve them, in some cases there still is some place for improvement. With emergence of a new type of optimization techniques...
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Organic carbon fluxes of a glacier surface: a case study of Foxfonna, a small Arctic glacier
PublikacjaArctic glaciers are rapidly responding to global warming by releasing organic carbon (OC) to downstream ecosystems. The glacier surface is arguably the most biologically active and biodiverse glacial habitat and therefore the site of important OC transformation and storage, although rates and magnitudes are poorly constrained. In this paper, we present measurements of OC fluxes associated with atmospheric deposition, ice melt,...
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Hydraulic potential of the Lower Vistula (Poland)
PublikacjaThe Vistula is the largest river in Poland. Lower Vistula (part of the river discussed in this paper) is almost four hundred kilometers long river section extending from the tributary Narew to the outflow to the Baltic Sea. In the 17th century the Vistula was the most navigable river in Europe. After partitioning of Poland the Vistula lost its significance. Now the Lower Vistula should provide a navigation connection to the Europe...