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Search results for: Molecular dynamics simulations
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Selective adsorption of BTEX on calixarene-based molecular coordination network determined by 13C NMR spectroscopy
PublicationBenzene, toluene, ethylbenzene, and xylenes (BTEX), a class of volatile organic compounds, are harmful pollutants but also very important precursors in organic industrial chemistry. Among different approaches used for the BTEX treatment, the adsorption technology has been recognized as an efficient approach because it allows to recover and reuse both adsorbent and adsorbate. However, the selective adsorption of the components is...
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Molecular modeling and evaluation of novel dibenzopyrrole derivatives as telomerase inhibitors and potential drug for cancer therapy
PublicationDuring previous years, many studies on synthesis, as well as on anti-tumor, anti-inflammatory and anti-bacterial activities of the pyrazole derivatives have been described. Certain pyrazole derivatives exhibit important pharmacological activities and have proved to be useful template in drug research. Considering importance of pyrazole template, in current work the series of novel inhibitors were designed by replacing central...
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Synthesis, Molecular Structure, Metabolic Stability and QSAR Studies of a Novel Series of Anticancer N-Acylbenzenesulfonamides
PublicationA series of novel N-acyl-4-chloro-5-methyl-2-(R1-methylthio)benzenesulfonamides 18–47 have been synthesized by the reaction of N-[4-chloro-5-methyl-2-(R1-methylthio) benzenesulfonyl]cyanamide potassium salts with appropriate carboxylic acids. Some of them showed anticancer activity toward the human cancer cell lines MCF-7, HCT-116 and HeLa, with the growth percentages (GPs) in the range from 7% to 46%. Quantitative structure-activity relationship...
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Multi-state multi-reference Møller-Plesset second-order perturbation theory for molecular calculations
PublicationThis work presents multi‐state multi‐reference Møller–Plesset second‐order perturbation theory as a variant of multi‐reference perturbation theory to treat electron correlation in molecules. An effective Hamiltonian is constructed from the first‐order wave operator to treat several strongly interacting electronic states simultaneously. The wave operator is obtained by solving the generalized Bloch equation within the first‐order...
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Molecular basis for the DNA damage induction and anticancer activity of asymmetrically substituted anthrapyridazone PDZ-7
Publicationnthrapyridazones, imino analogues of anthraquinone, constitute a family of compounds with remarkable anti-cancer activity. To date, over 20 derivatives were studied, of which most displayed nanomolar cytotoxicity towards broad spectrum of cancer cells, including breast, prostate and leukemic ones. BS-154, the most potent derivative, had IC50 values close to 1 nM, however, it was toxic in animal studies. Here, we characterize another...
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Chromatic monitoring technique for thickness measurementof thin transparent films.IV Workshopon Atomic and Molecular Physics.
PublicationW pracy opisano nową technikę monitorowania grubości cienkich warstw podczas procesu ich syntezy. Jest to optyczna metoda oparta na zdegenerowanej analizie widmowej tzw. modulacji chromatycznej. Umożliwia ona precyzyjny ciągły pomiar zmian grubości wzrastających warstw stosowanych w optyce.
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Influence of molecular organization of photo-active azo-phanes on thereactivity in monolayers at the air-water interface.
PublicationStwierdzono, że molekularna organizacja monowarstw na granicy powietrze-woda, otrzymanych z amfifilowego azofanu z nierozgałęzionym podstawnikiem n-dodecylowym różni się od tej uzyskanej dla analogu z objętościowym podstawnikiem ''tert''-oktylowym pod względem powierzchni zajmowanej przez cząsteczkę. Kompleksowanie jonów sodu z subfazy wodnej, jak wywnioskowano z pomiaru potencjału powierzchniowego, jest ułatwione w przypadku azofanu...
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Planar chiral dianthranilide and dithiodianthranilide molecules: optical resolution, chiroptical spectra, and molecular self-assembly.
PublicationChiralny planarnie diantranilid został rozdzielony na enancjomery przy użyciu chlorku (-)-(1S,4R)-kamfanoilu. Konfigurację absolutną (S)-enancjomeru ustalono na podstawie analizy rentgenograficznej monokryształu jego N,N'-dikamfoilopochodnej. Natomiast rozdział ditiodiantranilidu na enancjomery przeprowadzono poprzez tworzenie związków inkluzyjnych z (R,R)-1,2-diaminocykloheksanem. Otrzymanemu w ten sposób enancjomerowi przypisano...
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Large eddy simulations of wall-bounded flows using a simplified immersed boundary method and high-order compact schemes
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New model simulations of the global atmospheric electric circuit driven by thunderstorms and electrified shower clouds: The roles of lightning and sprites
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Simulations of spacing of localized zones in reinforced concrete beams using elasto-plasticity and damage mechanics with non-local softening
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Computational simulations of concrete behaviour under dynamic conditions using elasto-visco-plastic model with non-local softening
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Examples of numerical simulations of two-dimensional unsaturated flow with VS2DI code using different interblock conductivity averaging schemes
PublicationFlow in unsaturated porous media is commonly described by the Richards equation. This equation is strongly nonlinear due to interrelationships between water pressure head (negative in unsaturated conditions), water content and hydraulic conductivity. The accuracy of numerical solution of the Richards equation often depends on the method used to estimate average hydraulic conductivity between neighboring nodes or cells of the numerical...
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Application of the discrete Green's function-based antenna simulations for excitation of the total-field/scattered-field interface in the FDTD method
PublicationIn this article, the discrete Green's function formulation of the finite-difference time-domain (DGF-FDTD) method is proposed for simulation of wire antennas irradiating inhomogeneous dielectric scatterers. Surface equivalence theorem in the discrete domain is used to separate the problem into an inhomogeneous domain and a wire antenna that are simulated with the use of FDTD and DGF-FDTD, respectively. Then, the excitation of the...
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Simulations of spacing of localized zones in reinforced concrete beams using elastic-plasticity and damage mechanics with non-local softening
PublicationArtykuł omawia obliczanie belek żelbetowych z uwzględnieniem lokalizacji odkształceń. Obliczenia wykonano przy zastosowaniu MES na bazie sprężysto-plastycznego prawa konstytutywnego i modelu zniszczeniowego uwzględniającego degradację sztywności rozszerzonego o długość charakterystyczną mikrostruktury za pomocą teorii nielokalnej.
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Computational simulations of concrete behaviour under dynamic conditions using elasto-visco-plastic model with non-local softening.
PublicationW artykule przedstawiono wyniki obliczeniowych symulacji zachowania betonu w warunkach dynamicznych stosując sprężysto-lepko-plastyczny model z nielokalnym osłabieniem. Wykonano obliczenia dla ściskania jednoosiowego, rozciągania jednoosiowego i zginania. Dla dużych prędkości obciążenia uwzględniono fragmentację materiału. Wyniki porównano z doswiadczeniami.
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Mesoscopic simulations of a fracture process in reinforced concrete beam in bending using a 2D coupled DEM/micro-CT approach
PublicationW tej pracy zbadano numerycznie w warunkach 2D złożony proces pękania w krótkiej prostokątnej belce betonowej wzmocnionej jednym prętem podłużnym (bez zbrojenia pionowego) i poddanej quasi-statycznemu zginaniu w trzech punktach. Krytyczne pęknięcie poprzeczne w belce spowodowało jej uszkodzenie podczas doświadczenia. Symulacje numeryczne przeprowadzono klasyczną metodą elementów dyskretnych (DEM). Przyjęto trójfazowy opis betonu:...
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Anomalous Behavior of Hyaluronan Crosslinking Due to the Presence of Excess Phospholipids in the Articular Cartilage System of Osteoarthritis
PublicationLubrication of articular cartilage is a complex multiscale phenomenon in synovial joint organ systems. In these systems, synovial fluid properties result from synergistic interactions between a variety of molecular constituent. Two molecular classes in particular are of importance in understanding lubrication mechanisms: hyaluronic acid and phospholipids. The purpose of this study is to evaluate interactions between hyaluronic acid...
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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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Investigating the Ischaemic Phase of Skin NADH Fluorescence Dynamics in Recently Diagnosed Primary Hypertension: A Time Series Analysis
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LF NMR spectroscopy analysis of water dynamics and texture of Gluten-Free bread with cricket powder during storage
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A systematic approach to understand hydrogeochemical dynamics in large river systems: Development and application to the River Ganges (Ganga) in India
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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
PublicationIn 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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Novel 2-(2-alkylthiobenzenesulfonyl)-3-(phenylprop-2-ynylideneamino)guanidine derivatives as potent anticancer agents – Synthesis, molecular structure, QSAR studies and metabolic stability
PublicationA series of new 2-(2-alkylthiobenzenesulfonyl)-3-(phenylprop-2-ynylideneamino)guanidine derivatives have been synthesized and evaluated in vitro by MTT assays for their antiproliferative activity against cell lines of colon cancer HCT-116, cervical cancer HeLa and breast cancer MCF-7. The obtained results indicated that these compounds display prominent cytotoxic effect. The best anticancer properties have been observed for derivatives...
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Molecular characterization of drug-resistant Mycobacterium tuberculosis strains from Poland by use of multiple genetic markers
PublicationW pracy przedstawiono wyniki genotypowania wielolekoopornych szczepów Mycobacterium tuberculosis, izolowanych od pacjentów z Polski.
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Molecular profiles of thyroid cancer subtypes: Classification based on features of tissue revealed by mass spectrometry imaging
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Adhesion of the genome-sequenced Lactococcus lactis subsp. cremoris IBB477 strain is mediated by specific molecular determinants
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Mass spectrometry-based serum proteome pattern analysis in molecular diagnostics of early stage breast cancer
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The comparison of semiempirical and ab initio molecular modeling methods in activity and property evaluation of selected antimicrobial sulfonamides
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Molecular and chemical monitoring of growth and Ochratoxin A biosynthesis of P. verrucosum in wheat stored at different moisture conditions
PublicationDoświadczenie polegało na obserwacji wzrostu P. verrucosum na ziarnach pszenicy, składowanej w różnych warunkach (wilgotność, temperatura) oraz zdolności do produkcji Ochratoksyny A (OTA) przez tę pleśń. Wzrost mierzony był w jednostkach tworzących kolonie (cfu colony forming units). Biosynteza OTA kontrolowana była przy pomocy HPLC, a ekspresja genu otapksPV syntetazy OTA mierzona w czasie przy pomocy odwrotnej transkryptazy...
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Analysis of spectral data by complementary methods. Inspection of the molecular complex in N,N-dimethylformamide - methanol mixtures
PublicationDane widmowe FTIR mieszanin N,N-dimetyloformamidu z metanolem poddano anlizie faktorowej oraz analizie metodą ważonych widm różnicowych. Przydatność obu metod analizy w odniesieniu do układów z wiązaniem wodorowym poddano krytycznej dyskusji. Stwierdzono obecność kompleksu molekularnego typu 1:1 w całym zakresie składów mieszanin. Forma tego kompleksu zależy jednak od składu roztworu. Postulowano występowanie słabych wiązań wodorowych...
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Biological Activity and Antibiofilm Molecular Profile of Citrus aurantium Essential Oil and Its Application in a Food Model
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TiCoCrFeMn (BCC + C14) High-Entropy Alloy Multiphase Structure Analysis Based on the Theory of Molecular Orbitals
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Steroidal Molecular Rotors with 1,4-Diethynylphenylene Rotators: Experimental and Theoretical Investigations Toward Seeking Efficient Properties
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Molecular processes induced in primed seeds—increasing the potential to stabilize crop yields under drought conditions
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Molecular basis for the bifunctional Uba4–Urm1 sulfur‐relay system in tRNA thiolation and ubiquitin‐like conjugation
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Hyperosmolarity adversely impacts recombinant protein synthesis by Yarrowia lipolytica—molecular background revealed by quantitative proteomics
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Molecular mobility of water protons under interaction with chemically modified starches. DSC and HMR-relaxation investigations
PublicationThe change of water protons mobility in the system chemically modified starches – water were investigated by DSC and NMR-relaxation methods. The amount of unfrozen water at subzero temperature as well as additional unfrozen water which appears after gelatinization have lower values for chemically modified starches in comparison with the native starch. The proton spin-spin relaxation time Т2 for chemically modified starch samples,...
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Investigation of volatile low molecular weight compounds formed during continuous reclaiming of ground tire rubber
PublicationGround tire rubber was thermo-mechanically reclaimed at different temperature conditions (80, 120, 160 °C) using a co-rotating twin screw extruder. The progress of ground tire rubber reclaiming was evaluated with specific mechanical energy, sol fraction and thermogravimetric analysis. Volatile organic compounds (VOCs) including volatile sulfur compounds (VCSs) released from ground tire rubber and ground tire rubber after reclaiming...
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Experimental verification of multiband system of non coantact temperature measurements. IV Workshop on Atomic and Molecular Physics.
PublicationW pracy przedstawiono wielopasmowy optoelektroniczny system do bezkontaktowych pomiarów temperatury wykonane za jego pomocą w zakresie od 250 do 390 stopni Celsjusza. Przeprowadzono dyskusję błędów pomiarowych i porównano otrzymane rezultaty z wynikami modelowania komputerowego.
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Raman investigation of minor component reaction during polymer synthesisprocess. IV Workshop on Atomic and Molecular Physics.
PublicationWykonano badania ramanowskie reakcji zachodzących podczas procesu wytwarzania polimerów hybrydowych w ich części organicznej. Optyczne monitorowanie przebiegu reakcji w czasie rzeczywistym umożliwiło zbadanie ich efektywności oraz czasu trwania. Wyjaśniono też rolę katalizatorów.
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Determination of ionic concentration in water using reflectometric optical reader. IV Workshopon Atomic and Molecular Physics.
PublicationW artykule zaprezentowano reflektometryczną metodę oznaczania stężenia jonów w wodzie wykorzystując suche testy. Kształt widma reflektancyjnego pola testowego jest proporcjonalny do stężenia jonu w roztworze.
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Hybrid Monte-Carlo simulations of fluorescence anisotropy decay in disordered two-component systems in the presence of forward and back energy transfer
PublicationW pracy przedstawiono hybrydowy algorytm symulacji Monte Carlo zaniku anizotropii emisji fluorescencji w układach dwuskładnikowych z uwzględnieniem prostego i powrotnego transferu energii. Poprawność nowego algorytmu symulacji Monte Carlo zweryfikowano poprzez porównanie z wynikami obliczeń teoretycznych otrzymanymi w ramach modelu SCDM i z wynikami standardowej symulacji Monte Carlo (algorytm 'step by step').
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Hybrid Monte-Carlo simulations of fluorescence anisotropy decayin three-component donor-mediator-acceptor systems in the presenceof energy transfer
PublicationW pracy przedstawiono nowy hybrydowy algorytm symulacji Monte-Carlo układu trójskładnikowego donor-mediator-akceptor. Działanie algorytmu zilustrowano na przykładzie zaników anizotropii emisji fluorescencji powyższego układu. Porównano wyniki hybrydowej symulacji Monte-Carlo z wynikami klasycznej metody ''step by step''. Stwierdzono bardzo dobrą zgodność wyników obu symulacji, przy czym algorytm hybrydowy wymaga znacznie krótszego...
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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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Historic bridge modelling using laser scanning, ground penetrating radar and finite element methods in the context of structural dynamics
PublicationPraca 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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Three-dimensional modeling and automatic analysis of the human nasal cavity and paranasal sinuses using the computational fluid dynamics method
PublicationPurpose 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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Optical method supported by machine learning for dynamics of C‐reactive protein concentrations changes detection in biological matrix samples
PublicationIn 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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Fully Automated AI-powered Contactless Cough Detection based on Pixel Value Dynamics Occurring within Facial Regions
PublicationIncreased 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...