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Search results for: CASP, COVID, EMA, MODEL ACCURACY, PROTEIN STRUCTURE PREDICTION, SARS-COV-2
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A. Computational analysis by molecular docking of thirty alkaloid compounds from medicinal plants as potent inhibitors of SARS-CoV-2 main protease(2020). Focused on analysis of the Medicinal plants that have potential therapeutic ability against COVID-19.
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Blind prediction of homo‐ and hetero‐protein complexes: The CASP13‐CAPRI experiment
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Melatonin maintains mitochondrial membrane potential and attenuates activation of initiator (casp-9) and effector caspases (casp-3/casp-7) and PARP in UVR-exposed HaCaT keratinocytes
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Polish Academic Libraries in the Face of the Covid-19 Pandemic: Crisis Management and Communication within the Organisation
PublicationThe developing SARS-CoV-2 coronavirus pandemic, which was announced in March 2020, has had a significant impact on the activities of universities and their academic libraries. The article aims to present the activities of academic libraries at the time of introducing restrictions on their activities and closing for several months to users and reformulating the services they provide, on the example of the Library of the Gdańsk University...
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(2-Ethylimidazole-κN)bis(tri-tert-butoxysilanethiolato-κ2O,S)zinc(II) propan-2-ol solvate
PublicationW publikowanym związku [Zn(C12H27O3SSi)2(C5H8N2)]*C3H8O, atom Zn(II) jest koordynowany przez atom azotu 2-etyloimidazolu, dwa atomy siarki i dwa atomy tlenu pochodzące od reszt tri-tert-butoksysilanotiolanowych, a geometria na atomie cynku(II) jest typu trygonalnej bipiramidy. Grupa hydroksylowa cząsteczki rozpuszczalnika 2-propanolu tworzy dwa wiązania wodorowe typu N-H - O i O-H - S z sąsiednią czasteczkĄ kompleksu, przez co...
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Renal and Inflammation Markers—Renalase, Cystatin C, and NGAL Levels in Asymptomatic and Symptomatic SARS-CoV-2 Infection in a One-Month Follow-Up Study
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Changes in Life Situations during the SARS-CoV-2 Virus Pandemic and Their Impact on Eating Behaviors for Residents of Europe, Australia as Well as North and South America
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Use of broad-spectrum antibiotics in children diagnosed with multisystem inflammatory syndrome temporarily associated with SARS-CoV-2 infection in Poland: the MOIS-CoR study
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Two years later: Is the SARS-CoV-2 pandemic still having an impact on emergency surgery? An international cross-sectional survey among WSES members
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Machine learning-based prediction of residual drift and seismic risk assessment of steel moment-resisting frames considering soil-structure interaction
PublicationNowadays, due to improvements in seismic codes and computational devices, retrofitting buildings is an important topic, in which, permanent deformation of buildings, known as Residual Interstory Drift Ratio (RIDR), plays a crucial role. To provide an accurate yet reliable prediction model, 32 improved Machine Learning (ML) algorithms were considered using the Python software to investigate the best method for estimating Maximum...
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Bis(2-methylquinolinium) tetrachloroferrate(III) chloride
PublicationW krysztale współkrystalizują tetrachlorożelazian i chlorek 2-metylochinoliny. Anion tetrachlorożelazianowy wykazuje nieuporządkowanie. W strukturze występują wiązania wodorowe N-H...Cl oraz oddziaływania Fe-Cl...π oraz π...π.
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Understanding the interactions between protein stabilizers and the peptide bond through the analysis of the volumetric and compressibility properties for the model systems
PublicationThis work confirms our earlier supposition, that volumetric and acoustic parameters for simple model proposed by us are directly related to stabilizing/destabilizing effect of osmolytes on proteins structure. The apparent molar volumes, V and the apparent molar isentropic compressions, KS,, of glycine and N,N,N –trimethylglycine (betaine) were determined from densities and speed of sound measurements in aqueous solution of N-methylacetamide...
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The first manganese trialkoxysilanethiolates: formation, properties and structure of solvent ligated complexes - [Mn{SSi(OBut)3}2(MeCN)] and [Mn{SSi(OBut)3}2(MeOH)4]
PublicationW pracy przedstawiono otrzymywanie i strukturę pierwszych trialkoksysilanotiolanowych kompleksów manganu(II). Syntezy prowadzone były reakcji 2≡SiSH+ MnCl2 + 2Et3N = (≡SiS)2Mn + 2Et3N.HCl doprowadziły do otrzymania nowych kompleksów: [Mn{SSi(OBut)3}2(MeOH)4] (gdy jako rozpuszczalnik zastosowano MeOH) oraz [Mn{SSi(OBut)3}2(NCCH3)], gdy w badaniach posłużono się acetonitrylem.
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Structure of solvation water around the active and inactive regions of a type III antifreeze protein and its mutants of lowered activity
PublicationWater molecules from the solvation shell of the ice-binding surface are considered important for the antifreeze proteins to perform their function properly. Herein, we discuss the problem whether the extent of changes of the mean properties of solvation water can be connected with the antifreeze activity of the protein. To this aim, the structure of solvation water of a type III antifreeze protein from Macrozoarces americanus (eel...
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Impact of the Finite Element Mesh Structure on the Solution Accuracy of a Two-Dimensional Kinematic Wave Equation
PublicationThe paper presents the influence of the finite element mesh structure on the accuracy of the numerical solution of a two-dimensional linear kinematic wave equation. This equation was solved using a two-level scheme for time integration and a modified finite element method with triangular elements for space discretization. The accuracy analysis of the applied scheme was performed using a modified equation method for three different...
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Correction to: Two years later: Is the SARS-CoV-2 pandemic still having an impact on emergency surgery? An international cross-sectional survey among WSES members
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Dimeric structure of the N-terminal domain of PriB protein from Thermoanaerobacter tengcongensis solved ab initio
PublicationPriB is one of the components of the bacterial primosome, which catalyzes the reactivation of stalled replication forks at sites of DNA damage. The N-terminal domain of the PriB protein from the thermophilic bacterium Thermoanaerobacter tengcongensis (TtePriB) was expressed and its crystal structure was solved at the atomic resolution of 1.09 Å by direct methods. The protein chain, which encompasses the first 104 residues of the...
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Prediction of protein structure using a knowledge-based off-lattice united-residue force field and global optimization methods
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NUMERICAL MODEL QUALITY ASSESSMENT OF OFFSHORE WIND TURBINE SUPPORTING STRUCTURE BASED ON EXPERIMENTAL DATA
PublicationAs a structure degrades some changes in its dynamical behavior can be observed, and inversely, observation and evaluation of these dynamical changes of the structure can provide information of structural state of the object. Testing of the real structure, besides of being costly, can cover only limited working states. It is particularly considerable in case of hardly accessible, and randomly/severely dynamically loaded offshore...
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Pomoc dla małych firm w obliczu COVID-19
e-Learning CoursesPomoc dla małych firm w obliczu COVID-19
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A CNN based coronavirus disease prediction system for chest X-rays
PublicationCoronavirus disease (COVID-19) proliferated globally in early 2020, causing existential dread in the whole world. Radiography is crucial in the clinical staging and diagnosis of COVID-19 and offers high potential to improve healthcare plans for tackling the pandemic. However high variations in infection characteristics and low contrast between normal and infected regions pose great challenges in preparing radiological reports....
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Reduced model of gyroscopic system
PublicationThe paper presents the method of model reduction for the system with gyroscopic interactions. Two methods were used to obtain the approximate discrete models of the continuous structure: the modal decomposition method and the rigid finite element method. The first approach is used for this part of a system for which it is easy to formulate orthogonality conditions, meanwhile the second one is used for other part. The method enables...
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Neural Network Subgraphs Correlation with Trained Model Accuracy
PublicationNeural Architecture Search (NAS) is a computationally demanding process of finding optimal neural network architecture for a given task. Conceptually, NAS comprises applying a search strategy on a predefined search space accompanied by a performance evaluation method. The design of search space alone is expected to substantially impact NAS efficiency. We consider neural networks as graphs and find a correlation between the presence...
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Janusz Kozak prof. dr hab. inż.
PeopleJanusz KOZAK Born 04.07.1953 Puck, Poland Intermediate school” Technikum Budowy Okrętów „Conradinum” Gdansk, 1973. Graduated on Faculty of Shipbuilding of Gdańsk University of Technology, Poland, 1978. Employed: From 1978 - Gdynia Shipyard 1978 as designer, from 1980 as a specialist in Chair of Technology in Faculty of Shipbuilding of Gdańsk University of Technology, 1993 as assistant, PhD (1993), “Method for assessment...
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Study of the selection mechanism of heavy metal (Pb 2+, Cu 2+, Ni 2+ and Cd2+) adsorption on clinoptilite
PublicationBadano proces adsorpcji jonów metali ciężkich (w warunkach statycznych) z wodnych roztworów jednoskładnikowych i wieloskładnikowych na klinoptylolicie zarówno surowym jak i po wstępnej obróbce. Proces sorpcji ma charakter procesu jonowymiennego i składa sie z trzech etapów:- adsorpcji na powierzchni mikokryształów,- inwersji,- adsorpcji wewnątrz mikrokryształów.Proces sorpcji może być dobrze opisany zarówno za pomocą modelu Frendlicha...
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Authors’ response to Dr Finsterer's comment “Exclude differentials before diagnosing SARS-CoV-2-associated acute hemorrhagic necrotizing encephalitis” (THEIJID-D-22-00008)
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Determination of viscosity changes of protein hydrolyzate solutions depending on shear rate
Open Research DataRheological characteristics of connective tissue protein solutions were made on the basis of viscosity measurement using a Brookfield viscometer using LV SC4 - 27 spindles and shear rate of 85 s-1 (Fig. 1). Solutions of protein hydrolysates with a concentration of 2% in 0.5M acetic acid were prepared.
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Numerical Investigation on Dynamic Performance of a Multi-storey Steel Structure Model and Comparison with Experimental Results
PublicationShaking table testing is the most commonly adopted method to simulate earthquake forces. This approach allows us to analyze the dynamic performance and provides a valuable insight into the dynamics of building structures, which helps to improve their future safety and reliability. The present study aims to conduct a numerical evaluation of dynamic response of a multi-storey steel structure model, which was previously examined during...
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Numerical investigation on dynamic performance of a multi-storey steel structure model and comparison with experimental results
PublicationShaking table testing is the most commonly adopted method to simulate earthquake forces. This approach allows us to analyze the dynamic performance and provides a valuable insight into the dynamics of building structures, which helps to improve their future safety and reliability. The present study aims to conduct a numerical evaluation of dynamic response of a multi-storey steel structure model, which was previously examined during...
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Use of Restraints from Consensus Fragments of Multiple Server Models To Enhance Protein-Structure Prediction Capability of the UNRES Force Field
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Protein structure prediction with the UNRES force-field using Replica-Exchange Monte Carlo-with-Minimization; Comparison with MCM, CSA, and CFMC
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Physics-based protein-structure prediction using a hierarchical protocol based on the UNRES force field: Assessment in two blind tests
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Assessment of chemical‐crosslink‐assisted protein structure modeling in CASP13
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Sensitivity of the Baltic Sea level prediction to spatial model resolution
Publicationhe three-dimensional hydrodynamic model of the Baltic Sea (M3D) and...
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MP3vec: A Reusable Machine-Constructed Feature Representation for Protein Sequences
Publication—Machine Learning (ML) methods have been used with varying degrees of success on protein prediction tasks, with two inherent limitations. First, prediction performance often depends upon the features extracted from the proteins. Second, experimental data may be insufficient to construct reliable ML models. Here we introduce MP3vec, a transferable representation for protein sequences that is designed to be used specifically for sequence-to-sequence...
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TaRh 2 B 2 and NbRh 2 B 2 : Superconductors with a chiral noncentrosymmetric crystal structure
PublicationIt is a fundamental truth in solid compounds that the physical properties follow the symmetry of the crystal structure. Nowhere is the effect of symmetry more pronounced than in the electronic and magnetic properties of materials—even the projection of the bulk crystal symmetry onto different crystal faces is known to have a substantial impact on the surface electronic states. The effect of bulk crystal symmetry on the properties...
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PROTEIN EXPRESSION AND PURIFICATION
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Mechatronic approach to the design of 2-wheel mobile platform
PublicationW pracy przedstawiono podejście mechatroniczne do projektowania 2-kołowego robota mobilnego przeznaczonego do testowania algorytmu nadzorowania za pomocą sterowania optymalnego przy energetycznym wskaźniku jakości. Badany robot jest skrępowany więzami nieholonomicznymi. Model matematyczny 2-kołowej platformy mobilnej jest opisany za pomocą skończonej liczby nieliniowych równań różniczkowych.
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ANALYSIS OF THE p53 PROTEIN GENE EXPRESSION MODEL
PublicationWe study the asymptotic behaviour of the solutions of the p53-Mdm2 model proposed by Monk (2003). The p53 gene is crucial for cellular inhibition of the angiogenesis process, while Mdm2 is a negative regulator of the p53 tumor-suppressor. We investigate the stability of the positive steady state and perform some numerical experiments.
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ACTA CRYSTALLOGRAPHICA SECTION E-STRUCTURE REPORTS ONLINE
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Numerical Evaluation of Dynamic Response of a Steel Structure Model under Various Seismic Excitations
PublicationThe present paper reports the results of the study, which was designed to perform a numerical evaluation of dynamic response of a single-storey steel structure model. The experimental model was previously subjected to a number of different earthquake ground motions during an extensive shaking table investigation. The analyzed structure model was considered as a 1-DOF system with lumped parameters, which were determined by conducting...
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A subdomain model for armature reaction field and open‐circuit field prediction in consequent pole permanent magnet machines
PublicationIn this paper, the machine quantity, such as electromagnetic torque, self and mutual inductances, and electromotive force, is analytically calculated for non-overlapping winding consequent pole slotted machine for open-circuit field and armature reaction. The sub-domain approach of (2-D) analytical model is developed using Maxwell's equations and divide the problem into slots, slot-openings, airgap and magnets region, the magnet...
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JOz Model AiR
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(Cyclopentadienyl){(N,N-dimethylaminoethyl)cyclopentadienyl} complexes of zirconium: Crystal structure of [(η5-C5H5)(η5-C5H4CH2CH2NHMe2)ZrCl2]2[ZrCl6]
Publication(C5H5)ZrCl3 reaguje z [C5H4-CH2CH2NMe2]Li dając polimer koordynacyjny {(C5H5)(C5H4-CH2CH2NMe2)ZrCl2}n, który z kolei w reakcji z HCl daje żółtozielone kryształy [(η5-C5H5)(η5-C5H4CH2CH2NHMe2)ZrCl2]2[ZrCl6]. Ten ostatni związek został scharakteryzowany za pomocą widm NMR oraz przy użyciu rentgenowskiej analizy strukturalnej. Utworzenie w/w związku wskazuje na oderwanie grup C5H5 oraz C5H4-CH2CH2NMe2 od centrum metalicznego Zr(IV).
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The Influence of Input Data Standardization Method on Prediction Accuracy of Artificial Neural Networks
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Electromagnetic interference frequencies prediction model of flyback converter for snubber design
PublicationSnubber design for flyback converters usually requires experimental prototype measurements or simulation based on accurate and complex models. In this study simplified circuit modelling of a flyback converter has been described to dimension snubbers in early stage of design process. Simulation based prediction of the transistor and diode ringing frequencies has been validated by measurements in a prototype setup. In that way obtained...
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Specific Binding of Cholesterol to the Amyloid Precursor Protein: Structure of the Complex and Driving Forces Characterized in Molecular Detail
PublicationC99 is the C-terminal membrane-bound fragment of the amyloid precursor protein that is cleaved by γ-secretase to release Aβ peptides, the hallmark of Alzheimer’s disease (AD). Specific interactions of C99 with cholesterol have been proposed to underlie the recognized role of cholesterol in promoting amyloidogenesis. By using molecular dynamics simulations, we studied cholesterol binding to C99 in a lipid bilayer. We determined...
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Crystal Growth, Structure, and Magnetism of the 2D Spin 1/2 Triangular Lattice Material Rb3Yb(PO4)2
PublicationThe single-crystal growth, crystal structure, heat capacity, and anisotropic magnetization characterization of Rb3Yb- (PO4)2, a Yb-based triangular lattice material, are presented. Single-crystal X-ray diffraction shows that Rb3Yb(PO4)2 exhibits [Yb(PO4)]∞ layers, with the Yb in an ordered plane of equilateral triangles. One phosphate group oxygen that is not a near neighbor of the magnetic Yb displays positional disorder. The...
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Reliability model of the crankshaft-piston assembly
PublicationThe laws that govern the durability of crankshaft-piston assembly friction nodes can be proved or at least derived or justified in an intuitive way. Operation of all the friction nodes is disturbed by external factors occurring with randomly changing intensity and also appearing at random. As the crankshaft-piston assembly friction nodes have a series structure and effects of those disturbances accumulate, their fitness for use...
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The 2:1 cocrystal of benzamide and pentafluororbenzoic acid
PublicationKrystaliczna struktura centrosymetrycznej supermolekuły składa się z czterech cząsteczek benzamidu oraz dwóch kwasu karboksylowego, które powiązane są ze sobą za pomocą wiązań wodorowych typu O-H...O oraz N-H...O.