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Wyniki wyszukiwania dla: PROTEIN-STRUCTURE MODELING, COARSE GRAINING, UNRES MODEL OF POLYPEPTIDE CHAINS, MOLECULAR DYNAMICS, DATA-ASSISTED SIMULATIONS
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The Effect of Sterols on Amphotericin B Self-Aggregation in a Lipid Bilayer as Revealed by Free Energy Simulations
PublikacjaAmphotericin B (AmB) is an effective but toxic antifungal drug, known to increase the permeability of the cell membrane, presumably by assembling into transmembrane pores in a sterol-dependent manner. The aggregation of AmB molecules in a phospholipid bilayer is, thus, crucial for the drug’s activity. To provide an insight into the molecular nature of this process, here, we report an atomistic molecular dynamics simulation study...
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Variable‐fidelity modeling of antenna input characteristics using domain confinement and two‐stage Gaussian process regression surrogates
PublikacjaThe major bottleneck of electromagnetic (EM)-driven antenna design is the high CPU cost of massive simulations required by parametric optimization, uncertainty quantification, or robust design procedures. Fast surrogate models may be employed to mitigate this issue to a certain extent. Unfortunately, the curse of dimensionality is a serious limiting factor, hindering the construction of conventional data-driven models valid over...
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Computational Study of Molecular Interactions in ZnCl2(urea)2 Crystals as Precursors for Deep Eutectic Solvents
PublikacjaDeep eutectic solvents (DESs) are now enjoying an increased scientific interest due to their interesting properties and growing range of possible applications. Computational methods are at the forefront of deciphering their structure and dynamics. Type IV DESs, composed of metal chloride and a hydrogen bond donor, are among the less studied systems when it comes to their understanding at a molecular level. An important example...
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Prediction of protein assemblies, the next frontier: The CASP14‐CAPRI experiment
PublikacjaWe present the results for CAPRI Round 50, the 4th joint CASP-CAPRI protein assembly prediction challenge. The Round comprised a total of 12 targets, including 6 dimers, 3 trimers, and 3 higher-order oligomers. Four of these were easy targets, for which good structural templates were available either for the full assembly, or for the main interfaces (of the higher-order oligomers). Eight were difficult targets for which only distantly...
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Knowledge-based performance-driven modeling of antenna structures
PublikacjaThe importance of surrogate modeling techniques in the design of modern antenna systems has been continuously growing over the recent years. This phenomenon is a matter of practical necessity rather than simply a fashion. On the one hand, antenna design procedures rely on full-wave electromagnetic (EM) simulation tools. On the other hand, the computational costs incurred by repetitive EM analyses involved in solving common tasks...
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The chapter analyses the K-Means algorithm in its parallel setting. We provide detailed description of the algorithm as well as the way we paralellize the computations. We identified complexity of the particular steps of the algorithm that allows us to build the algorithm model in MERPSYS system. The simulations with the MERPSYS have been performed for different size of the data as well as for different number of the processors used for the computations. The results we got using the model have been compared to the results obtained from real computational environment.
PublikacjaThe chapter analyses the K-Means algorithm in its parallel setting. We provide detailed description of the algorithm as well as the way we paralellize the computations. We identified complexity of the particular steps of the algorithm that allows us to build the algorithm model in MERPSYS system. The simulations with the MERPSYS have been performed for different size of the data as well as for different number of the processors used...
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Modified Peptide Molecules As Potential Modulators of Shelterin Protein Functions; TRF1
PublikacjaIn this work, we present studies on relatively new and still not well-explored potential anticancer targets which are shelterin proteins, in particular the TRF1 protein can be blocked by in silico designed "peptidomimetic" molecules. TRF1 interacts directly with the TIN2 protein, and this protein-protein interaction is crucial for the proper functioning of telomere, which could be blocked by our novel modified peptide molecules....
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Global dynamics in a stage-structured discrete-time population model with harvesting
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General Mechanism of Osmolytes’ Influence on Protein Stability Irrespective of the Type of Osmolyte Cosolvent
PublikacjaThe stability of proteins in an aqueous solution can be modified by the presence of osmolytes. The hydration sphere of stabilizing osmolytes is strikingly similar to the enhanced hydration sphere of a protein. This similarity leads to an increase in the protein stability. Moreover, the hydration sphere of destabilizing osmolytes is significantly different. These solutes generate in their surroundings so-called “structurally different...
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Hopf bifurcation in time‐delayed gene expression model with dimers
PublikacjaWe study a mathematical model of gene transcription and protein synthesis with negative feedback. We consider a system of equations taking into account the formation of dimers (i.e., complex formed by two protein monomers), the way in which dimers bind to DNA and time delay in translation process. For the model consisting of three ordinary differential equations with time delay, we derive conditions for stability of the positive...
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Simulation of the number of storm overflows considering changes in precipitation dynamics and the urbanisation of the catchment area: a probabilistic approach
PublikacjaThis paper presents a probabilistic methodology that allows the study of the interactions between changes in rainfall dynamics and impervious areas in urban catchment on a long- and short-term basis. The proposed probabilistic model predict future storm overflows while taking into account the dynamics of changes in impervious areas and rainfall. In this model, a logistic regression method was used to simulate overflow resulting...
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Bias-Dependent Dynamics of Degradation and Recovery in Perovskite Solar Cells
PublikacjaDegradation of perovskite solar cells (PSCs) is often found to be partially or fully reversible when the cells are allowed to recover in the dark. Unlike the dynamics of degradation, knowledge about the dynamics of PSC cell recovery is very limited. Here, we demonstrate that the PSC recovery strongly depends on the electrical bias conditions during the light-induced degradation and that it can be manipulated by applying an external...
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An analysis and evaluation of the WeFold collaborative for protein structure prediction and its pipelines in CASP11 and CASP12
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Early stages of condensation from the gaseous phase in a H2O-N2 system: a molecular dynamics study.
PublikacjaW pracy przedstawiono wyniki symulacji wczesnych etapów kondensacji z fazy gazowej w układzie xH2O (1-x)N2. Przeanalizowano całkowitą liczbę klastrów, średni rozmiar klastra i rozmiar klastra maksymalnego w funkcji czasu.
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Molecular dynamics simulation and MM-PBSA analysis of Oxytricha nova TEBP ternary complex with ssDNA
PublikacjaPraca dotyczy badań metodami chemii obliczeniowej właściwości elektrostatycznych i termodynamicznych kompleksu telomerowego białka TEBP pochodzącego z organizmu Oxytricha z jednoniciowym telomerowym DNA (ssDNA).
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Prediction of coking dynamics for wet coal charge
PublikacjaA one-dimensional transient mathematical model describing thermal and flow phenomena during coal coking in an oven chamber was studied in the paper. It also accounts for heat conduction in the ceramic oven wall when assuming a constant temperature at the heating channel side. The model was solved numerically using partly implicit methods for gas flow and heat transfer problems. The histories of temperature, gas evolution and internal...
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Dissociative ionization dynamics of dielectric gas C3F7CN
PublikacjaFluoronitrile C3F7CN is a promising candidate for the replacement of SF6 dielectric gas in high-voltage insulation. We present a combined experimental and theoretical study on its ionization dynamics probed in the 0-100 eV energy range. We exploited the total ion collection technique to determine the absolute ionization cross section, mass spectrometry to determine the fragment branching ratios and ab initio nonadiabatic molecular...
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Coordination polymers and molecular structures among complexes of mercury(II) halides with selected 1-benzoylthioureas
PublikacjaSix new 1-benzoyl-3-phenylthiourea and 1-benzoyl-3-(2-methylphenyl)thiourea complexes of mercury( II) were obtained in the reactions of the ligands with HgX2 in methanol (X = Cl, Br, I). Their structures, determined by single-crystal X-ray diffraction analysis, exhibit different stoichiometries and molecular organization. Coordination centers adopt more or less distorted tetrahedral geometry (five structures) or distorted trigonal...
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Accurate Modeling of Antenna Structures by Means of Domain Confinement and Pyramidal Deep Neural Networks
PublikacjaThe importance of surrogate modeling techniques has been gradually increasing in the design of antenna structures over the recent years. Perhaps the most important reason is a high cost of full-wave electromagnetic (EM) analysis of antenna systems. Although imperative in ensuring evaluation reliability, it entails considerable computational expenses. These are especially pronounced when carrying out EM-driven design tasks such...
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A highly thermostable, homodimeric single-stranded DNA-binding protein from Deinococcus radiopugnans
PublikacjaWe report the identification and characterization of the single-stranded DNA-binding protein (SSB) from the mesophile and highly radiation-resistant Deinococcus radiopugnans (DrpSSB). PCR-derived DNA fragment containing the complete structural gene for DrpSSB protein was cloned and expressed in Escherichia coli. The gene consisting of an open reading frame of 900 nucleotides encodes a protein of 300 amino acids with a calculated...
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Fast Multi-Objective Antenna Design Through Variable-Fidelity EM Simulations
PublikacjaA technique for fast multi-objective antenna optimization is introduced. A kriging interpolation surrogate constructed from sampled coarse-mesh EM simulations is utilized by multi-objective evolutionary algorithm (MOEA) to obtain the initial Pareto front approximation. The surrogate is defined in a subset of the original design space, determined by means of independently optimized individual objectives. Response correction techniques...
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Numerical simulations of novel GFRP sandwich footbridge
PublikacjaIn the following paper some aspects of numerical analysis and designing stages of a footbridge made of composite materials are elucidated. Because of the used materials the design process in this case is not ordinary and requires the development of concepts, material selections, identification of material properties, numerical simulations, strength calculations, serviceability and durability analyses. This contribution presents...
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Improving the Quality of Magnetic Signature Reproduction by Increasing Flexibility of Multi-Dipole Model Structure and Enriching Measurement Information
PublikacjaThe paper presents the construction of a multi-dipole model that allows reproducing magneticsignatures of ferromagnetic objects. The virtual object used in the paper is an ellipsoid, which is the sourceof synthetic data. To make the situation more realistic, noise is added to the synthetic data. Two significantimprovements compared to previous work are presented. Three-axial magnetometers are introduced insteadof uniaxial magnetometers....
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Energetic model of hydraulic system of refuse collection vehicle based on simulation and experimental data
PublikacjaThis paper presents an energetic model of hydraulic system of a refuse collection vehicle. First, benefits resulting from implementation of an energetic model in the industry and operation of a Refuse Collection Vehicle are briefly explained. Then, components of the energy consumption in hydraulic circuits of compactor and lifting device are described and combined into a comprehensive model that can be evaluated using basic measurement...
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Application of chemometric modeling for ionic liquid-based ultrasonic-assisted dispersive liquid-liquid microextraction: Analysis of fosetyl-aluminum in fruit and vegetable samples
PublikacjaThis manuscript presents a new method for selective extraction and determination of fosetyl-aluminum in fruits and vegetable samples based on ultrasonic-assisted dispersive liquid-liquid microextraction method using ionic liquids (IL-UA-DLLME). A UV-Visible spectrophotometer was used for detection and quantification. Plants used for sample collection were grown under controlled conditions in a greenhouse. Central composite design...
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Ionosphere variability II: Advances in theory and modeling
PublikacjaThis paper aims to provide an overview on recent advances in ionospheric modeling capabilities, with the emphasis in the efforts relevant to electron density variability. The discussion spans a wide range of model formulations (e.g., from purely empirical to physics-based ones and data-driven approaches) seeking for advances or gaps with regard to present challenges. This discussion is further supported by consideration of the...
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Reliable low-cost surrogate modeling and design optimisation of antennas using implicit space mapping with substrate segmentation
PublikacjaAbstract: In this work, a reliable methodology for fast simulation-driven design optimisation of antenna structures is proposed. The authors’ approach exploits implicit space mapping (ISM) technology. To adopt it for handling antenna structures, they introduce substrate segmentation with separate dielectric permittivity value assigned for each segment as ISM preassigned parameters. At the same time, the coarse model for space mapping...
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Optimization of vortex-assisted supramolecular solvent-based liquid liquid microextraction for the determination of mercury in real water and food samples
PublikacjaA novel method was developed for sample preparation for spectrophotometric determination of Hg(II) in water and food samples. The method was based on vortex-assisted supramolecular solvent-assisted liquid-liquid microextraction (VA-SUPRASs-LLME). Analytical parameters such as pH, chelating agent, solvent type and volume, vortex time and salting out effect were optimized. Surface and normal probability plots were drawn for the variables...
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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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Numerical evaluation of dynamic response of an experimentally tested base-isolated and fixed-base steel structure model
PublikacjaSeismic isolation is recognized as one of the most popular and effective methods of protecting structures during earthquake. The present paper is focused on the comparison be-tween the dynamic responses of buildings with fixed and isolated bases exposed to seismic exci-tations. The aim of the study is to investigate the effectiveness of a simplified base isolation numerical modelling technique using the linear springs. One-storey...
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Triangulation-based Constrained Surrogate Modeling of Antennas
PublikacjaDesign of contemporary antenna structures is heavily based on full-wave electromagnetic (EM) simulation tools. They provide accuracy but are CPU-intensive. Reduction of EM-driven design procedure cost can be achieved by using fast replacement models (surrogates). Unfortunately, standard modeling techniques are unable to ensure sufficient predictive power for real-world antenna structures (multiple parameters, wide parameter ranges,...
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Recent Advances in Performance-Driven Surrogate Modeling of High-Frequency Structures
PublikacjaDesign of high‐frequency structures, including microwave and antenna components, heavily relies on full‐wave electromagnetic (EM) simulation models. Their reliability comes at a price of a considerable computational cost. This may lead to practical issues whenever numerous EM analyses are to be executed, e.g., in the case of parametric optimization. The difficulties entailed by massive simulations may be mitigated by the use of...
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Synthesis, Molecular Structure, Metabolic Stability and QSAR Studies of a Novel Series of Anticancer N-Acylbenzenesulfonamides
PublikacjaA 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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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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Continuum contact model for friction between graphene sheets that accounts for surface anisotropy and curvature
PublikacjaUnderstanding the interaction mechanics between graphene layers and co-axial carbon nanotubes (CNTs) is essential for modeling graphene and CNT-based nanoelectromechanical systems. This work proposes a new continuum contact model to study interlayer interactions between curved graphene sheets. The continuum model is calibrated and validated using molecular dynamics (MD) simulations. These are carried out employing the reactive...
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<title>Cavity control system model simulations for the TESLA linear accelerator</title>
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Low-Cost Behavioral Modeling of Antennas by Dimensionality Reduction and Domain Confinement
PublikacjaBehavioral modeling has been rising in importance in modern antenna design. It is primarily employed to diminish the computational cost of procedures involving massive full-wave electromagnetic (EM) simulations. Cheaper alternative offer surrogate models, yet, setting up data-driven surrogates is impeded by, among others, the curse of dimensionality. This article introduces a novel approach to reduced-cost surrogate modeling of...
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Novel 2-alkythio-4-chloro-N-[imino(heteroaryl)methyl]benzenesulfonamide Derivatives: Synthesis, Molecular Structure, Anticancer Activity and Metabolic Stability
PublikacjaA series of novel 2-alkythio-4-chloro-N-[imino-(heteroaryl)methyl]benzenesulfonamide derivatives, 8–24, were synthesized in the reaction of the N-(benzenesulfonyl)cyanamide potassium salts 1–7 with the appropriate mercaptoheterocycles. All the synthesized compounds were evaluated for their anticancer activity in HeLa, HCT-116 and MCF-7 cell lines. The most promising compounds, 11–13, molecular hybrids containing benzenesulfonamide...
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Hyperosmolarity adversely impacts recombinant protein synthesis by Yarrowia lipolytica—molecular background revealed by quantitative proteomics
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FPGA Based Real Time Simulations of the Face Milling Process
PublikacjaThe article presents a successful implementation of the milling process simulation at the Field-Programmable Gate Array (FPGA). By using FPGA, very rigorous Real-Time (RT) simulation requirements can be met. The response time of the FPGA simulations is significantly reduced, and the time synchronization is better than in a typical RT system implemented in software. The FPGA-based approach is characterized by enormous flexibility...
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Molecular biaxiality determines the helical structure – infrared measurements of the molecular order in the nematic twist-bend phase of difluoro terphenyl dimer
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Pharmacological Profile and Molecular Modeling of Cyclic Opioid Analogues Incorporating Various Phenylalanine Derivatives
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Rich Bifurcation Structure in a Two-Patch Vaccination Model
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Modeling of Human Tissue for Medical Purposes
PublikacjaThe paper describes the possibilities offered for medicine by modeling of human tissue using virtual and augmented reality. It also presents three proposals of breast modeling for the use in clinical practice. These proposals are the result of arrangements of medical and computer scientists team (the authors) and will be pursued and implemented in the near future. There is included also a brief description of the most popular methods...
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Modeling of Imaging Mass Spectrometry Data and Testing by Permutation for Biomarkers Discovery in Tissues
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Crystal and molecular structure of lithium iodide complex of 13-membered azoxycrown ether
PublikacjaPublikacja zawiera uzupełniające informacje do znalezionej wcześniej korelacji między typem kationu, rozmiarem makrocyklu i cechami struktury krystalicznej kompleksów a selektywnością elektrod membranowych dotowanych odpowiednimi azo- lub azoksykoronami. Ustalono strukturę krystaliczną i molekularną kompleksu 13-członowej azoksykorony (L13-O) z jodkiem litu. Stechiometria kompleksu jest 1:1. Kryształ zbudowany jest z hydratowanych...
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Bifunctional catalyst based on molecular structure: Spherical mesoporous TiO2 and gCN for photocatalysis
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Recent advances in high-frequency modeling by means of domain confinement and nested kriging
PublikacjaDevelopment of modern high-frequency components and circuits is heavily based on full-wave electromagnetic (EM) simulation tools. Some phenomena, although important from the point of view of the system performance, e.g., EM cross-coupling effects, feed radiation in antenna arrays, substrate anisotropy, cannot be adequately accounted for using simpler means such as equivalent network representations. Consequently, the involvement...
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Scalability of surrogate-assisted multi-objective optimization of antenna structures exploiting variable-fidelity electromagnetic simulation models
PublikacjaMulti-objective optimization of antenna structures is a challenging task due to high-computational cost of evaluating the design objectives as well as large number of adjustable parameters. Design speedup can be achieved by means of surrogate-based optimization techniques. In particular, a combination of variable-fidelity electromagnetic (EM) simulations, design space reduction techniques, response surface approximation (RSA) models,...
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Modeling energy consumption of parallel applications
PublikacjaThe paper presents modeling and simulation of energy consumption of two types of parallel applications: geometric Single Program Multiple Data (SPMD) and divide-and-conquer (DAC). Simulation is performed in a new MERPSYS environment. Model of an application uses the Java language with extension representing message exchange between processes working in parallel. Simulation is performed by running threads representing distinct process...