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Wyniki wyszukiwania dla: casp, covid, ema, model accuracy, protein structure prediction, sars-cov-2
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Simulation of Protein Structure and Dynamics with the Coarse-Grained UNRES Force Field
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Thickness accuracy of sash gang sawing
PublikacjaThin lamellae, corresponding to the layer components of structural glued members, i.e. 2-ply or 3-ply glued parquet, can be manufactured in re-sawing operations of kiln-dried wood blocks. These must be prepared with high dimensional accuracy and adequate surface quality following specific technical requirements for lamellae thickness variations, especially in the upper layers of the glued composite parquet. The accuracy of oak...
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Crystal structure and electronic structure of CePt2In7
PublikacjaWe report a corrected crystal structure for the CePt2In7 superconductor, refined from single crystal x-ray diffraction data. The corrected crystal structure shows a different Pt–In stacking along the c-direction in this layered material than was previously reported. In addition, all of the atomic sites are fully occupied with no evidence of atom site mixing, resolving a discrepancy between the observed high resistivity ratio of...
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NUMERICAL ESTIMATION OF HULL HYDRODYNAMIC DERIVATIVES IN SHIP MANOUVERING PREDICTION
PublikacjaOperating in crowded waterways pose a risk of accidents and disasters due to maneuvering limitations of the ship. In order to predict ship’s maneuvering characteristics at the design stage, model tests are often executed as the most accurate prediction tool. Two approaches can be distinguished here: free running model tests and numerical simulations based on planar motion model with the use of hydrodynamic derivatives obtained...
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Application of a hybrid mechanistic/machine learning model for prediction of nitrous oxide (N2O) production in a nitrifying sequencing batch reactor
PublikacjaNitrous oxide (N2O) is a key parameter for evaluating the greenhouse gas emissions from wastewater treatment plants. In this study, a new method for predicting liquid N2O production during nitrification was developed based on a mechanistic model and machine learning (ML) algorithm. The mechanistic model was first used for simulation of two 15-day experimental trials in a nitrifying sequencing batch reactor. Then, model predictions...
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Robust Parameter Estimation and Output Prediction for Reactive Carrier-Load Nonlinear Dynamic Networks
PublikacjaIn this paper an extension of on-line model simplification technique for a class of networked systems, namely reactive carrier-load nonlinear dynamic networked system (RCLNDNS), kept within point-parametric model (PPM) framework is addressed. The PPM is utilised to acquire a piece wise constant time-varying parameter linear structure for the RCLNDNS suitable for the on-line one step ahead prediction that may be applied to monitoring...
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Electricity demand prediction by multi-agent system with history-based weighting
PublikacjaEnergy and load demand forecasting in short-horizons, over an interval ranging from one hour to one week, is crucial for on-line scheduling and security functions of power system. Many load forecasting methods have been developed in recent years which are usually complex solutions with many adjustable parameters. Best-matching models and their relevant parameters have to be determined in a search procedure. We propose a hybrid...
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Application of MARKAL model to optimisation of electricity generation structure in Poland in the long-term time horizon. Part II. Model and forecasts assumptions
PublikacjaIn this paper, the next in a series of publications on the subject, assumptions are presented of a power system development model in terms of electricity generation technology infrastructure in Poland, in the long term perspective until 2060. The model is based on the mathematical structure of the MARKAL optimization package. Among other things developed are a forecast of the final demand for electricity and heat, the current...
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Monosaccharides as internal probes for the determination of the absolute configuration of 2-butanol
PublikacjaD-dlukoza, D-mannoza i L-ramnoza zostały poddane reakcji z mieszaniną racemiczną 2-butanolu. Otrzymane w ten sposób glikozydy były analizowane za pomocą spektroskopii NMR, z wykorzystaniem eksperymentów COSY i NOESY. Analiza konformacyjna wiązania glikozydowego (dokonana w oparciu o modelowanie molekularne i heteronuklearne stałe sprzężenia) wraz z analizą sprzężeń dipolowych obserwowanych w widmie NOESY umożliwiła określenie konfiguracji...
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The model of photovoltaic phenomenon in thin inhomogeneously organic film
PublikacjaW pracy przedstawiono model zjawiska fotowoltaicznego w obecności gradientu pułapek nośników ładunku. Zakładając, że długość dyfuzji ekscytonów związana jest z koncentracją pułapek, wykazano, że napięcie fotowoltaiczne silnie zależy od gradientu koncentracji pułapek.
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Teleportation seen from spacetime: on 2-spinor aspects of quantum information processing
PublikacjaZastosowanie formalizmu 2-spinowego do kwantowego przetwarzania informacji zilustrowane przykładem teleportacji i relatywistycznej korelacji błędu.
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Revisiting properties of CaCoSinO2n+2. Crystal and electronic structure
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Analizy i Studia CASP
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Model of distributed learning objects repository for a heterogenic internet environment
PublikacjaW artykule wprowadzono pojęcie komponentu edukacyjnego jako rozszerzenie obiektu edukacyjnego o elementy zachowania (metody). Zaproponowane podejście jest zgodne z paradygmatem obiektowym. W oparciu o komponent edukacyjny zaprojektowano model budowy repozytorium materiałów edukacyjnych. Model ten jest oparty o usługi sieciowe i rejestry UDDI. Komponent edukacyjny oraz model repozytorium mogą znaleźć zastosowanie w konstrukcji zbiorów...
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Ship Resistance Prediction with Artificial Neural Networks
PublikacjaThe paper is dedicated to a new method of ship’s resistance prediction using Artificial Neural Network (ANN). In the initial stage selected ships parameters are prepared to be used as a training and validation sets. Next step is to verify several network structures and to determine parameters with the highest influence on the result resistance. Finally, other parameters expected to impact the resistance are proposed. The research utilizes...
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Damaged plasticity model - seismic analysis of structure of the Petronas Twin Towers (Kuala Lumpur) in Malaysia
PublikacjaThe article presents numerical simulations for the modelling of seismic impact on the structure of Petronas Twin Towers (Kuala Lumpur) in Malaysia with application of two methods. The Response Spectrum method, in which a spectrum of the structure's responses to an earthquake's impact is generated and the Acceletogram (BETA) method, in which we generate dynamic load in the form of a diagram of the connection between acceleration...
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Improved Consensus-Fragment Selection in Template-Assisted Prediction of Protein Structures with the UNRES Force Field in CASP13
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Evaluation of the scale-consistent UNRES force field in template-free prediction of protein structures in the CASP13 experiment
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Defining a novel domain that provides an essential contribution to site-specific interaction of Rep protein with DNA
PublikacjaAn essential feature of replication initiation proteins is their ability to bind to DNA. In this work, we describe a new domain that contributes to a replication initiator sequence-specific interaction with DNA. Applying biochemical assays and structure prediction methods coupled with DNA–protein crosslinking, mass spectrometry, and construction and analysis of mutant proteins, we identified that the replication initiator of the...
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Development of a Formability Prediction Model for Aluminium Sandwich Panels with Polymer Core
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Experimental analysis of the behaviour of different types of joints in the steel structure model subjected to earthquake loading
PublikacjaThe present paper reports the results of the experimental study performed to investigate the behaviour of two different types of joints (destroyed and welded ones) in the model of the steel structure under seismic excitations. The structure was subjected to three earthquakes, namely Kobe, Loma Prieta and Northridge, using the shaking table investigation. The results obtained from the study...
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Editorial: Knowledge management and ontologies. Part 2
PublikacjaPrzedstawiono najnowsze kierunki badań w zakresie obszaru zarządzania wiedzą i ontologicznej reprezentacji wiedzy.
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Structure and evolution of the 4-helix bundle domain of Zuotin, a J-domain protein co-chaperone of Hsp70
PublikacjaThe J-domain protein Zuotin is a multi-domain eukaryotic Hsp70 co-chaperone. Though it is primarily ribosome-associated, positioned at the exit of the 60S subunit tunnel where it promotes folding of nascent polypeptide chains, Zuotin also has off-ribosome functions. Domains of Zuotin needed for 60S association and interaction with Hsp70 are conserved in eukaryotes. However, whether the 4-helix bundle (4HB) domain is conserved remains...
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Performance of protein-structure predictions with the physics-based UNRES force field in CASP11
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Construction and purification of his6-Thermus thermophilus MutS protein.
PublikacjaGen mutS z termofilnej bakterii Thermus thermophilus zamplifikowano przy użyciu PCR, sklonowano i przeprowadzono jego ekspresję w E. coli. Rekombinantowe białko MutS zawierające oligohistydynową domenę na N-końcu oczyszczono w jednoetapowej procedurze przy wykorzystaniu chromatografii powinowactwaNi(2+). Zdolność do rozpoznania niekomplementarności białka his(6)-MutS potwierdzono w eksperymentach ochrony DNA przed trawieniem...
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Reactions of tBu2P-PLi-P(tBu)2 with [(Et3P)2MCl2] (M = Ni, Pd, Pt). Synthesis and properties of [(1,2-h-tBu2P=P-P(tBu)2)M(PEt3)Cl] (M=Ni, Pd)
PublikacjatBu2P-PLi-P(tBu)2*2THF reaguje z [(Et3P)2MCl2] (M = Ni, Pd) dając odpowiednio [(1,2-h-tBu2P=P-P(tBu)2)Ni(PEt3)Cl] i [(1,2-h-tBu2P=P-P(tBu)2)Pd(PEt3)Cl]. Związek tBu2P-PLi-P(tBu)2 utlenia się i ligand tBu2P-P-P(tBu)2 przyjmuje w produktach strukturę bocznie związanego kationu z krótkim wiązaniem P-P. Reakcja ze związkami platyny nie dała oczekiwanych produktów.
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Synthesis and structure determination of 2,3-diaryl-9,9-dioxo-1H-9-thia-1,4,4a,7,10-pentaazaphenanthrene-2-ols
Publikacja3-Amino-1,1-dioxopyrido[4,3-e]-1,4,2-dithiazine has been synthesized and applied to the synthesis of 3-amino-2-(4-thioxo-1,4-dihydropyridin-3-ylsulfonyl)guanidine. The reaction of the aminoguanidine with the appropriate 1,2-diarylethane-1,2-diones afforded 2,3-diaryl-9,9-dioxo-1H-9-thia-1,4,4a,7,10-pentaazaphenanthrene-2-ol derivatives. The structure of these compounds, which represent a novel heterocyclic ring system, was confirmed...
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Geoscientific Model Development
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Improvements and new functionalities of UNRES server for coarse-grained modeling of protein structure, dynamics, and interactions
PublikacjaIn 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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Computer-Aided Diagnosis of COVID-19 from Chest X-ray Images Using Hybrid-Features and Random Forest Classifier
PublikacjaIn recent years, a lot of attention has been paid to using radiology imaging to automatically find COVID-19. (1) Background: There are now a number of computer-aided diagnostic schemes that help radiologists and doctors perform diagnostic COVID-19 tests quickly, accurately, and consistently. (2) Methods: Using chest X-ray images, this study proposed a cutting-edge scheme for the automatic recognition of COVID-19 and pneumonia....
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Stability of delay induced oscillations in gene expression of Hes1 protein model
PublikacjaW pracy prezentowana jest matematyczna analiza modelu ekspresji genu białka Hes1. Rozważamy układ równań z dwoma opóźnieniami - w produkcji białka Hes1 oraz jego mRNA. Dowodzimy istnienia i jednoznaczności oraz nieujemności rozwiązań. Pokazujemy istnienie dokładnie jednego dodatniego stanu stacjonarnego. Wykazujemy, że stabilność stanu stacjonarnego zależy od sumy opóźnień. Podajemy warunek dostateczny na wystąpienie bifurkacji...
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Chitosan-protein scaffolds loaded with lysostaphin as potential antistaphylococcal wound dressing materials.
PublikacjaAIMS: The development of technology for preparing chitosan-protein scaffolds loaded with lysostaphin, which potentially could be used as dressing for wound treatment and soft tissue infections caused by Staphylococcus aureus. METHODS AND RESULTS: The unique technology of chitosan solubilization using gaseous CO(2) instead of organic or inorganic acids was used for the incorporation of lysostaphin, the enzyme that exhibits bactericidal...
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2D Mathematical Model of the Commutator Sliding Contact of an Electrical Machine
PublikacjaW artykule przedstawiono model matematyczny 2D komutatorowego zestyku ślizgowego z wieloma stopniami swobody. W modelu uwzględniono zmienne wymuszenia działające na szczotkę. Wymuszenia te są wynikiem falistości wirującego komutatora. Szczotka została zamodelowana jako system wielu mas, elementów sprężystych i tłumików rozłożonych w kierunku stycznym i promieniowym. Zamodelowano wszystkie oddziaływania lepkosprężyste pomiędzy komutatorem...
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Average Structure, Local Structure, Photoluminescence, and NLO Properties of Scheelite Type NaCe(WO4)2
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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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INVESTIGATION INTO INTERFEROMETRIC SONAR SYSTEM ACCURACY
PublikacjaThe results of the accuracy measurements of phase differencing bathymetric sonar (PDBS) system in shallow waters are presented in the article. The measurement results were compared with the theoretical calculations for sonar system accuracy and international standards for hydrographic surveys. The proposed formulas enable to assess a priori sonar system performance using system quality factor (SQF), which takes into account influence...
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JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS
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Angiotensin receptor blockers and cancer – Relationship dismissed by VALUE data while waiting for EMA and FDA reports
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Protein & Cell
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PROTEIN JOURNAL
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General Active-RC filter model for computer-aided design
PublikacjaW pracy przedstawiono ogólną topologię filtru aktywnego RC czasu ciągłego. Proponowany model umożliwia zunifikowaną analizę wszystkich możliwych realizacji układowych filtrów aktywnych RC jako szczególnych przypadków danej struktury ogólnej. Poprawność modelu teoretycznego została zweryfikowana poprzez symulacje w programie SPICE.
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Dichlorido-1Cl,3Cl-hexakis[1,1,2,2,3,3(n5)-methylcyclopentadienyl]di-μ2-oxido-1:2κ2O:O;2:3κ2O:O-trihafnium(IV)
PublikacjaTytułowy związek jest trójrdzeniową cząsteczką. Dwie jednostki (MeCp)2HfCl połączone są z (MeCp)2Hf przez mostki tlenowe. Mostki Hf-O-Hf są prawie liniowe. Geometria trzech atomów Hf jest tetraedryczna.
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Molecular basis and quantitative assessment of TRF1 and TRF2 protein interactions with TIN2 and Apollo peptides
PublikacjaShelterin is a six-protein complex (TRF1, TRF2, POT1, RAP1, TIN2, and TPP1) that also functions in smaller subsets in regulation and protection of human telomeres. Two closely related proteins, TRF1 and TRF2, make high-affinity contact directly with double-stranded telomeric DNA and serve as a molecular platform. Protein TIN2 binds to TRF1 and TRF2 dimer-forming domains, whereas Apollo makes interaction only with TRF2. To elucidate...
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The importance of trust and altruistic social orientation for COVID-19 distress
PublikacjaBackground: The COVID-19 pandemic, the biggest global health crisis in decades, has been a difficult experience for nations all over the world. In the present study we wanted to assess to what extent a positive attitude towards others, expressed in altruistic social orientation and a high level of trust, would be linked to lower levels of COVID-19 distress in infected and non-infected individuals. Participants and procedure:...
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Oriented Gaussian beams for high-accuracy computation with accuracy control of X-ray propagation through a multi-lens system
PublikacjaA highly accurate method for calculating X-ray propagation is developed. Within this approach, the propagating wave is represented as a superposition of oriented Gaussian beams. The direction of wave propagation in each Gaussian beam agrees with the local direction of propagation of the X-ray wavefront. When calculating the propagation of X-ray waves through lenses, the thin lens approximation is applied. In this approximation,...
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Neuroeconomy and Neuromarketing: The Study of the Consumer Behaviour in the COVID-19 Context
PublikacjaTo address the study of consumer behavior in the post-COVID-19 era, the present Research Topic brings together a set of papers that attempt to study how different factors triggered by the pandemic have achieved a significant effect on consumers' behavioral intentions. These papers examine different subtopics related to food, health products, collaborative economy and, of course, neuroscience. Globally, the objectives of this special...
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Effect of cyclodextrins on coupling of o-ethoxybenzenediazonium salt with pyrrole, imidazole and 2-methylimidazole
PublikacjaBadano wpływ B-cyklodekstryny na reakcje sprzęgania soli o-etoksybenzenodiazoniowych z pirolem, imidazolem i 2-metyloimidazolem. Porównano wydajności produktów sprzęgania wyizolowanych w poszczególnych reakcjach. W przypadku reakcji z pirolem i imidazolem prowadzonych z udziałem cyklodekstryny zaobserwowano spadek wydajności produktów sprzęgania, podczas gdy w reakcji z 2-metyloimidazolem obecność cyklodekstryny stymulowała powstawanie...
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Function and Frustration of Multi-Drug ABC Exporter Protein and Design of Model Proteins for Drug Delivery Using Protein Hydration Thermodynamics
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Application of reversed-phase thin layer chromatography and QSRR modelling for prediction of protein binding of selected β-blockers
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Silo music: Experimental investigations and a mechanical model
PublikacjaW artykule opisano zagadnienie zjawisk akustycznych oraz drgań występujących w silosach podczas przepływu materiałów granulowanych.