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Wyniki wyszukiwania dla: COMPUTATIONAL FLUID DYNAMICS
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Structural and dynamic insights on the EmrE protein with TPP+ and related substrates through molecular dynamics simulations
PublikacjaEmrE is a bacterial transporter protein that forms an anti-parallel homodimer with four transmembrane helices in each monomer. EmrE transports positively charged aromatic compounds, such as TPP+ and its derivatives. We performed molecular dynamics (MD) simulations of EmrE in complex with TPP+, MeTPP+, and MBTPP+ embedded in a membrane. The detailed molecular properties and interactions were analysed for all EmrE-ligand complexes....
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Long range molecular dynamics study of regulation of eukaryotic glucosamine-6-phosphate synthase activity by UDP-GlcNAc
PublikacjaGlucosamine-6-phosphate (GlcN-6-P) synthase catalyses the first and practically irreversible step in hexosamine metabolism. The final product of this pathway, uridine 5' diphospho N-acetyl-D-glucosamine (UDPGlcNAc), is an essential substrate for assembly of bacterialand fungal cell walls. Moreover, the enzyme is involved in phenomenon of hexosamine induced insulin resistance in type II diabetes, which makes it a potential target...
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Comparative molecular dynamics study of dimeric and monomeric forms of HIV-1 protease in ligand bound and unbound state
PublikacjaHuman immunodeficiency virus type 1 protease (HIV-1 PR) is a viral-encoded enzyme that forms a homodimer. HIV-1 PR is essential for replication and assembly of the virus and inactivation of HIV-1 PR enzyme causes production of immature, noninfectious viral particles and thus HIV-1 PR is an attractive target in anti-AIDS drug design. In our current work, we performed molecular dynamics (MD) calculations (500 ns) for two different...
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Recognition Dynamics of Cancer Mutations on the ERp57-Tapasin Interface
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A Database Schema for the Analysis of Global Dynamics of Multiparameter Systems
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Capturing nonexponential dynamics in the presence of two decay channels
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Dynamics of development of the largest cities - Evidence from Poland
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Molecular dynamics of fentanyl bound to μ-opioid receptor
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On the Dynamics of an Enhanced Coaxial Inertial Exciter for Vibratory Machines
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Dynamics of Opposing Polymer Brushes: A Computer Simulation Study
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On energy-conserving algorithms in the context of rigid body dynamics.
PublikacjaPraca dotyczy dynamiki ciała sztywnego. Opracowanie teoretyczne wsparte jest przykładami numerycznymi. Głównym celem artykułu jest opracowanie i analiza algorytmu zachowującego energię, który umożliwia całkowanie równań ruchu ciała sztywnego sformułowanego z uwzględnieniem grupy obrotów SO(3) w definicji jego przestrzeni konfiguracyjnej.
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Influence of magnetic interaction on lattice dynamics of FeBO 3
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Molecular dynamics simulations of ultraprecision machining of fcc monocrystals
PublikacjaArtykuł zawiera wyniki wielkoskalowych symulacji dynamiczno-molekularnych ultraprecyzyjnego skrawania monokryształów metali niedeformowalnym narzędziem. Zmiennymi parametrami symulacji były: szybkość i głębokość skrawania, temperatura, orientacja krystalograficzna skrawanego kryształu oraz kształt narzędzia.Analizie poddano zmiany strukturalne w obrabianym materiale.
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Dynamics Conscious Approach to Tribometer Design and Tribo-testing
PublikacjaIn the paper findings are discussed on the issue of dynamic characteristics of a tribometer as a factor influencing the result of the tribological experiment. An advanced approach to tribo-testing is attempted with integrated dynamic analysis of the tribometer and the sliding pair. The fundamental idea is explored of the tribometer being regarded as any machine in which friction is inflicted with all the resulting consequences...
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Discrepancies of energy values in dynamics of three intersecting plates
PublikacjaW pracy analizuje się lot konstrukcji powłokowej złożonej z trzech przecinających się powłok. Obciążeniem jest przestrzenny układ sił o zadanym trójkątnym przebiegu w czasie. Po ustaniu obciążenia powłoka doświadcza swobodnego lotu. Celem pracy jest dyskusja różnic wartości energii całkowitej układu w locie swobodnym jakie znane są w literaturze przedmiotu. W pracy przedstawiono także przykład weryfikujący zastosowane algorytmy...
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mechanical engineering education via projects in multibody dynamics
PublikacjaPraca prezentuje rozważania nad wykorzystaniem interdyscyplinarnych projektów bazujących na zasadach dynamiki układów wieloczłonowych, traktowanych tu jako rozwinięcie kursu klasycznej mechaniki. Celem dydaktycznym jest zebranie w jednym procesie dydaktycznym takich aspektów jak: możliwość wykorzystania poznanych teoretycznie równań do modelowania i analizy znanego mu obiektu rzeczywistego; umożliwienie formułowania i testowania...
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Dynamics of ginsenoside biosynthesis in suspension culture of Panax quinquefolium
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Investigations on the the dynamics of motor vehicle driving in nighttime conditions
PublikacjaThe article describes investigations on vehicle driving in nighttime conditions
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Rapid communication: Computational simulation and analysis of a candidate for the design of a novel silk-based biopolymer
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Theoretical and computational analysis of nonlinear fractional integro-differential equations via collocation method
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Computational investigations of acoustic radiation from end shields of small-power electric motor
PublikacjaW artykule omówiono rozwój metod modelowania własności akustycznych maszyn elektrycznych. Wskazano na pomijalny dotąd, znaczący udział drgań tarcz łożyskowych w emitowaniu hałasu przez silniki małej mocy. Na podstawie równania falowego potencjału prędkości wyprowadzono analityczne formuły do obliczeń akustycznych w polu bliskim tarczy łożyskowej. Zamieszczono uzyskane z serii obliczeń dla pracującego silnika, rozkłady ciśnienia...
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Synthesis, Pharmacological Evaluation, and Computational Studies of Cyclic Opioid Peptidomimetics Containing β3-Lysine
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Computational examination of Jeffrey nanofluid through a stretchable surface employing Tiwari and Das model
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Computational modeling of molecularly imprinted polymers as a green approach to the development of novel analytical sorbents
PublikacjaThe development of novel molecularly imprinted polymers (MIP) sorbents for specific chemical compounds require a lot of tedious and time-consuming laboratory work. Significant quantities of solvents and reagents are consumed in the course of the verification of appropriate configurations of polymerization reagents. Implementation of molecular modeling in the MIP sorbent development process appears to provide a solution to this...
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The computational methods in the development of a novel multianalyte calibration technique for potentiometric integrated sensors systems
PublikacjaIn recent years, integration and miniaturization of ion-selective electrodes (ISEs) have brought many benefits resulting in the possibility of simultaneous determination of the ions concentration in small volume samples. One of the key problems related to the preparation of potentiometric integrated sensors systems (PISSs) is a calibration procedure due to the necessity to calibrate each particular sensor separately. The main aim...
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Encapsulation of an anticancer drug Isatin inside a host nano-vehicle SWCNT: a molecular dynamics simulation
PublikacjaThe use of carbon nanotubes as anticancer drug delivery cargo systems is a promising modality as they are able to perforate cellular membranes and transport the carried therapeutic molecules into the cellular components. Our work describes the encapsulation process of a common anticancer drug, Isatin (1H-indole-2,3-dione) as a guest molecule, in a capped single-walled carbon nanotube (SWCNT) host with chirality of (10,10). The...
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Structural and dynamic changes adopted by EmrE, multidrug transporter protein—Studies by molecular dynamics simulation
PublikacjaEmrE protein transports positively charged aromatic drugs (xenobiotics) in exchange for two protons and thus provides bacteria resistance to variety of drugs. In order to understand how this protein may recognize ligands, the monomer and asymmetric apo-form of the EmrE dimer embedded in a heterogeneous phospholipid (POPE + POPG) membrane were studied by molecular dynamics simulations. Dimer is regarded as a functional form of the...
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Multi-GPU-powered UNRES package for physics-based coarse-grained simulations of structure, dynamics, and thermodynamics of protein systems at biological size- and timescales
PublikacjaCoarse-grained models are nowadays extensively used in biomolecular simulations owing to the tremendous extension of size- and time-scale of simulations. The physics-based UNRES (UNited RESidue) model of proteins developed in our laboratory has only two interaction sites per amino-acid residue (united peptide groups and united side chains) and implicit solvent. However, owing to rigorous physics-based derivation, which enabled...
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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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Piecewise continuous distribution function method: Fluid equations and wave disturbances at stratified gas
PublikacjaUkład równań typu hydrodynamicznego dla warstwowych gazów w polu grawitacyjnym pochodzi od równania BGK metodą częściowej ciągłej funkcji dystrybucji. Otrzymany system równań uogólnia układ Naviera-Stokesa w dowolnych liczbach Knudsena. Rozwiązania WBK dla ultradźwięku wprowadza się w przypadku stratyfikacji exponecjalnej.
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Influence of geometry and surface morphology of the U-tube on the fluid flow in the range of various velocities
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Non-invasive biological fluid matrices analysed to assess exposure to environmental tobacco smoke
PublikacjaPalenie tytoniu stanowi istotne źródło zanieczyszczenia powietrza wewnętrznego. Szkodliwość palenia tytoniu potwierdzają zarówno badania doświadczalne, jak i liczne opracowania epidemiologiczne. Celem przeprowadzonych prac badawczych było oznaczenie zawartości wybranych jonów nieorganicznych (zwłaszcza jonów rodankowych jako biomarkerów narażenia na składniki obecne w środowiskowym dymie tytoniowym) w próbkach płynów biologicznych...
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Non-dimensional thermodynamic criterion for selection of dry working fluid for organic Rankine cycle
PublikacjaW pracy przedstawiono bezwymiarowe kryterium termodynamiczne do selekcji suchych czynników roboczych dla organicznego obiegu Rankina, które umożliwia wstępną selekcję potencjalnych czynników.
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Numerical investigation of conjugate heat transfer in the presence of two fluid separated by a rigid wall
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Fluid Mechanics PG 00049759 Wykład+Ćwiczenia, sem. 4, lato 2024
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Study of Non-Newtonian biomagnetic blood flow in a stenosed bifurcated artery having elastic walls
PublikacjaFluid structure interaction (FSI) gained attention of researchers and scientist due to its applications in science felds like biomedical engineering, mechanical engineering etc. One of the major application in FSI is to study elastic wall behavior of stenotic arteries. In this paper we discussed an incompressible Non-Newtonian blood fow analysis in an elastic bifurcated artery. A magnetic feld is applied along x direction. For...
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Corrosion Resistance and Surface Bioactivity of Ti6Al4V Alloy after Finish Turning under Ecological Cutting Conditions
PublikacjaThe influence of cooling conditions and surface topography after finish turning of Ti6Al4V titanium alloy on corrosion resistance and surface bioactivity was analyzed. The samples were machined under dry and minimum quantity lubrication (MQL) conditions to obtain different surface roughness. The surface topographies of the processed samples were assessed and measured using an optical profilometer. The produced samples were subjected...
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Silicon’s Influence on Polyphenol and Flavonoid Profiles in Pea (Pisum sativum L.) under Cadmium Exposure in Hydroponics: A Study of Metabolomics, Extraction Efficacy, and Antimicrobial Properties of Extracts
PublikacjaThe current study aimed to investigate the impact of silicon (Si) supplementation in the form of Na2SiO3 on the metabolome of peas under normal conditions and following exposure to cadmium (Cd) stress. Si is known for its ability to enhance stress tolerance in various plant species, including the mitigation of heavy metal toxicity. Cd, a significant contaminant, poses risks to...
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Numerical modeling of wave-seabed-structure interaction.
PublikacjaPraca doktorska przedstawia propozycję nowoczesnego rozwiązania obciążeń hydraulicznych przy uwzględnieniu nieliniowych oddziaływań pomiędzy falą wodną, przepuszczalnym dnem i porowatą konstrukcją morską. Nabrzeże pionowe, falochron podwodny i falochron kompozytowy były obiektem eksperymentów numerycznych, których wyniki były weryfikowane przy użyciu wyników laboratoryjnych (niszczących i nieniszczących). Krótki przegląd bieżącej...
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Analiza egzergetyczna bloku gazowo parowego współpracującego z obiegiem ORC
PublikacjaW pracy przedstawiono sposób przeprowadzania bilansu egzergetycznego dla obiegu Clausiusa – Rankina. Następnie przy pomocy programu EES współpracującego z bazą REFPROP 9.0 (Reference Fluid Thermodynamic and Transport Properties Database) [6] wykonany został bilans egzergetyczny dla układu kaskadowego siłowni CCGT – ORC, w którym blok gazowo – parowy współpracuje z obiegiem ORC. Obliczenia wykonano w oparciu o rzeczywiste parametry...
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New Materiality-towards ‘Media Environments
PublikacjaArticle presents media solutions providing new materiality of architectural spaces. Media solutions in architecture evolve in new forms. Articlepresentsboth the developmentof new technological solutionsas well as new ways of application of media solutions in relation toarchitectural form. The aim of the article is to show technical aspects of new materiality - intelligent materials, allowing transmission of changeable visual content...
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FURTHER REMARKS ON THE NEO-CLASSICAL NAVIER-STOKES EQUATIONS
PublikacjaThe seminal Navier-Stokes equations have been stated yet before creation of principles of thermodynamics and the first and second laws. In the literature there is the common opinion that the Navier-Stokes equations cannot be taken as a thermodynamically correct model of “working fluid” which is able to describe transformation of “ heat” into “work” and vice versa. Therefore, in the paper, a new exposition of thermodynamically...
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The non-invasive evaluation of heart function in patients with an acute myocardial infarction: The role of impedance cardiography
PublikacjaBackground: The purpose of this study was to analyze hemodynamic changes in patients treated with percutaneous coronary intervention (PCI) at an early stage of acute myocardial infarction (AMI) and at one-month follow-up. Methods: Patients with AMI (n = 27) who underwent PCI were analyzed using impedance cardiography (ICG). ICG data were collected continuously (beat by beat) during the whole PCI procedure and thereafter at every...
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Release of selected chemical elements from shale drill cuttings to aqueous solutions of different pH
PublikacjaThe effect of pH changes on leachability of light and heavy metals from shale drill cuttings generated from unconventional shale gas production was investigated. Cuttings, being the primary byproduct generated from drilling operations, belong to the potentially hazardous type of wastes due to presence of heavy and radioactive elements and remains of drilling fluid. In this regard, assessment of potentially dangerous components...
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Conditions for increasing the recognition of degradation in thermal-flow diagnostics, taking into account environmental legal aspects
PublikacjaThe ever-increasing demand for electricity and the need for conventional sources to cooperate with renewable ones generates the need to increase the efficiency and safety of the generation sources. Therefore, it is necessary to find a way to operate existing facilities more efficiently with full detection of emerging faults. These are the requirements of Polish, European and International law, which demands that energy facilities...
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COMPARISON OF PREDICTIVE METHODS FOR FLOW BOILING HEAT TRANSFER IN CONVENTIONAL CHANNELS AND MINICHANNELS – THE EFFECT OF REDUCED PRESSURE
PublikacjaIn the paper are presented the results of follow on studies from [1]–[3] using authors own model to predict heat transfer coefficient during flow boiling. The model has been tested against a large selection of experimental data collected from various researchers to investigate the sensitivity of the in-house developed model. The collected experimental data came from various studies from literature and were conducted for the full...
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Synthesis, characterization, and interactions of single-walled carbon nanotubes modified with doxorubicin with Langmuir–Blodgett biomimetic membranes
PublikacjaThe synthesis, characterization, and the influence of single-walled carbon nanotubes (SWCNTs) modified with an anticancer drug doxorubicin (DOx) on the properties of model biological membrane as well as the comparison of the two modes of modification has been presented. The drug was covalently attached to the nanotubes either preferentially on the sides or at the ends of the nanotubes by the formation of hydrazone bond. The efficiency...
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Flow maldistribution and its mitigation in mini heat exchangers
PublikacjaIn the present paper, a detailed numerical investigation has been carried out to analyze the flow maldistribution in 50 parallel 1 mm x 1 mm rectangular minichannels and 1 mm depth minigap section with rectangular, trapezoidal, triangular or concave mani-folds in Z-type flow configuration (16 different cases). The working medium was ethanol and the mass flow rate was 5×10-4 kg/s. Both sections was heated from the bottom side. Heat...
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Numerical model for thin liquid film with evaporation and condensation on solid surfaces in systems with conjugated heat transfer
PublikacjaCondensation and evaporation processes from wetted surfaces are of utmost importance in many technological or industrial applications. In many devices such as home-appliances and air conditioning systems just to name a few, condensation and evaporation processes greatly impact their performance and energy efficiency; The physics of these processes is quite complex, involving conjugate heat transfer among solid–liquid film-gaseous...
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Adolfo Poma
OsobyDr. Adolfo Poma (see my biosketch) is the group leader of the Multiscale Modelling of Complex Systems divison. In 2008, he got a MSc. degree in computational physics from the State University of Campinas (Brazil). Then he moved to Germany and under the supervision of Prof. Kurt Kremer (head of the polymer theory group, Max Planck Institute for Polymer Research) and Prof. Luigi Delle Site (Frei University of Berlin) got a PhD degree...