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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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Rheology of potato starch chemically modified with microwave-assisted reactions
PublikacjaNative potato starch was sulfated, selenated, borated, silicated and zincatated by means of microwave-assisted reactions with varying doses of relevant reagents. Resulting products were characterized involving rheological behavior of pastes, their weight-average molecular weight (Mw), and radius of gyration (Rg). Most of the pastes showed shear-thinning behavior, with the flow behavior index (n) below unity. The pastes of starch...
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Modification and Optimization of the United-Residue (UNRES) Potential Energy Function for Canonical Simulations. I. Temperature Dependence of the Effective Energy Function and Tests of the Optimization Method with Single Training Proteins
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Adaptive Method for Modeling of Temporal Dependencies between Fields of Vision in Multi-Camera Surveillance Systems
PublikacjaA method of modeling the time of object transition between given pairs of cameras based on the Gaussian Mixture Model (GMM) is proposed in this article. Temporal dependencies modeling is a part of object re-identification based on the multi-camera experimental framework. The previously utilized Expectation-Maximization (EM) approach, requiring setting the number of mixtures arbitrarily as an input parameter, was extended with the...
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Structural Model of the Bilitranslocase Transmembrane Domain Supported by NMR and FRET Data
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A probabilistic model of ship performance in ice based on full-scale data
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Identification of the Vistula Mounting tower model using measured modal data
PublikacjaW pracy przedstawiono problem identyfikacji pięcioparametrowego modelu zabytkowej wieży twierdzy Wisłoujście. Poszukiwane parametry wyznaczono jako rozwiązanie problemu minimalizacji błędu średniokwadratowego pomierzonych dwóch pierwszych częstości i pierwszej postaci drgań własnych. Do tego celu wykorzystano hierarchiczną procedurę minimalizacji przy zastosowaniu analizy wrażliwości. Analiza numeryczna potwierdziła efektywność...
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Low-Cost and Highly-Accurate Behavioral Modeling of Antenna Structures by Means of Knowledge-Based Domain-Constrained Deep Learning Surrogates
PublikacjaThe awareness and practical benefits of behavioral modeling methods have been steadily growing in the antenna engineering community over the last decade or so. Undoubtedly, the most important advantage thereof is a possibility of a dramatic reduction of computational expenses associated with computer-aided design procedures, especially those relying on full-wave electromagnetic (EM) simulations. In particular, the employment of...
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Towards detecting programmers’ stress on the basis of keystroke dynamics
PublikacjaThe article describes the idea of detecting stress among programmers on the basis of keystroke dynamics. An experiment with a group of students of artificial intelligence classes was performed. Two samples of keystroke data were recorded for each case, the first while programming without stress, the second under time pressure. A number of timing and frequency parameters were calculated for each sample. Then statistical analysis...
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MARSTRUCT benchmark study on nonlinear FE simulation of an experiment of an indenter impact with a ship side-shell structure
PublikacjaThis paper presents a benchmark study on collision simulations that was initiated by the MARSTRUCT Virtual Institute. The objective was to compare assumptions, finite element models, modelling techniques and experiences between established researchers within the field. Fifteen research groups world-wide participated in the study. An experiment involving a rigid indenter penetrating a ship-like side structure was used as the case...
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Objective selection of minimum acceptable mesh refinement for EMC simulations
PublikacjaOptimization of computational electromagnetics (CEM) simulation models can be costly in both time and computing resources. Mesh refinement is a key parameter in determining the number of unknowns to be processed. In turn, this controls the time and memory required for a simulation. Hence, it is important to use only a mesh that is good enough for the objectives of the simulation, whether for direct handling of high-fidelity EM...
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APPLICATION OF RESPONSE SURFACE MODELING FOR OPTIMIZATION AND DETERMINATION OF MALONDIALDIALDEHYDE BY VORTEX-ASSISTED DISPERSIVE LIQUID-LIQUID MICROEXTRACTION AND GC-FID
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Stochastic model of the load spectrum for main engines of sea-going ships
PublikacjaW artykule przedstawiono możliwość zastosowania procesów semimarkowskich do probabilistycznego opisu widma obciążeń silników o zapłonie samoczynnym, zastosowanych do napędu statków - czyli silników głównych. W rozważaniach uwzględnione zostały charakterystyki zewnętrzne mocy tego rodzaju silników. Umożliwiły one sformułowanie czteroelementowego zbioru stanów procesu obciążeń tego rodzaju silników. Do opisu rzeczywistego procesu...
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Viscoelastic model of waterhammer in single pipeline - problems and questions
PublikacjaW artykule dokonano analizy zastosowania lepkosprężystego modelu uderzenia hydraulicznego w pojedynczym przewodzie. Przedstawiono teoretyczne podstawy lepkosprężystego zachowania się materiału przewodu oraz matematyczny opis modelu uderzenia hydraulicznego w rurociągu z tworzywa sztucznego. Przedyskutowano główne problemy pojawiające się przy aplikacji takiego modelu. Nacisk położono na identyfikację parametrów modelu. Przeanalizowano...
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Impact of the trap–assisted recombination in the perovskite solar cells
PublikacjaTo achieve the highest performance using perovskite solar cells it is necessary to understand all the dominant mechanisms which affect the operation of solar cell. Here, we have investigated the bulk and interface trap–assisted recombination processes in the solar cells with p–i–n architecture. These studies are based on the numerical and experimental methods to get better understanding of these physical processes. The following results...
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Harmony Search for Data Mining with Big Data
PublikacjaIn this paper, some harmony search algorithms have been proposed for data mining with big data. Three areas of big data processing have been studied to apply new metaheuristics. The first problem is related to MapReduce architecture that can be supported by a team of harmony search agents in grid infrastructure. The second dilemma involves development of harmony search in preprocessing of data series before data mining. Moreover,...
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Structure-rheology relationship of fully bio-based linear polyester polyols for polyurethanes - Synthesis and investigation
PublikacjaThe synthesis of polyols from renewable substances as an alternative for petrochemical-based polyols play important matter in the polyurethane industry. In this work, the fully bio-based linear polyester polyols with different catalyst amounts were synthesized via two-step polycondensation method. The effect of various catalyst content on the structure and rheological behavior were established. Fourier Transform Infrared Spectroscopy,...
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OBTAINING FLUID FLOW PATTERN FOR TURBINE STAGE WITH NEURAL MODEL.
PublikacjaIn the paper possibility of applying neural model to obtaining patterns of proper operation for fluid flow in turbine stage for fluid-flow diagnostics is discussed. Main differences between Computational Fluid Dynamics (CFD) solvers and neural model is given, also limitations and advantages of both are considered. Time of calculations of both methods was given, also possibilities of shortening that time with preserving the accuracy...
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Markov Model of Disease Development and Recovery
PublikacjaMarkov models are commonly used to simulate diseases and allow modeling of multiple health states and outcomes. Starting with the well known Le Bras multistate model (cascading failure model) with time-independent transitions we will see how simple Markov mortality models may be pressed into the service of survival and event history analysis. We will focus on more complex models which will be able to take into account remission,...
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The impact of global value chains on wages, employment, and productivity: a survey of theoretical approaches
PublikacjaThis study presents a systematic literature review to provide a collection of theories explaining the impact of global value chains (GVCs) on labour market outcomes. Due to the complex nature of GVCs and the interconnectedness of wages, employment, and productivity, many direct and indirect effects are at play. To ensure a transparent and systematic flow of the review process, I follow the PRISMA guide. Eventually, 36 records out...
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Computational simulations of concrete behaviour under dynamic conditions using elasto-visco-plastic model with non-local softening.
PublikacjaW 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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Analysis of muscles behaviour. Part II. The computational model of muscles group acting on the elbow joint
PublikacjaThe purpose of this paper is to present the computational model of muscles' group describing the movements of flexion/extension at the elbow joint in the sagittal plane of the body when the forearm is being kept in the fixed state of supination/pronation. The method ofevaluating the muscle forces is discussed in detail. This method is the basis for the quantitative and qualitative verification of the proposed computational model...
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Investigation of the laser generated ablation plasma plume dynamics and plasma plume sound wave dynamics
PublikacjaWe investigated the dynamics of laser generated ablation plasma plume expanding in ambient air and dynamics of the sound wave generated by the expanding plasma. The ablation plasma plume was generated during nanosecond laser micromachining of the thin metal foil. The time-resolved images of the expanding plasma plume and sound wave were captured at several nanosecond intervals. Using captured images the expansion rate of the plasma...
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Modeling the Effects of Slowly Biodegradable Substrate at Large WWTP in Northern Poland
PublikacjaThe essential study was divided into two parts: experimental investigation and mathematical modeling using special platform to computer simulations. In the first part of research an innovative measurement procedure for an indirect determination of the effect of biodegradable particulate and colloidal Xs substrate was developed and implemented. The results of laboratory tests were used futher to verify the mechanism of the hydrolysis...
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Bibliometric analysis and literature review of ultrasound-assisted degradation of organic pollutants
PublikacjaUltrasound as a clean, efficient, and cheap technique gains special attention in wastewater treatment. Ultrasound alone or coupled with hybrid processes have been widely studied for the treatment of pollutants in wastewater. Thus, it is essential to conduct a review about the research development and trends on this emerging technique. This work presents a bibliometric analysis of the topic associated with multiple tools such as...
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Application of Bayesian Multilevel Modeling in the Quantitative Structure–Retention Relationship Studies of Heterogeneous Compounds
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Full-scale CFD simulations for the determination of ship resistance as a rational, alternative method to towing tank experiments
PublikacjaResults of ship resistance predictions obtained from towing tank experiments are affected by the method used to extrapolate from a model scale to a ship scale. Selection of method to determine a form factor is subjective and the extrapolation method is accurate for typical hull forms. For innovative hull forms the proper method for calculating the form factor is questionable. Moreover, the influence of the extrapolation method...
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Diagnostic model of compression-ignition engine slide bearings for controlling the changes of their state
PublikacjaW artykule przedstawiono koncepcję umożliwiającą sterowanie procesami zmian stanów eksploatacyjnych silnika na podstawie modelu diagnostycznego łożysk ślizgowych. Jako model łożyska ślizgowego przyjęty został topologiczny model diagnostyczny, pozwalający na pełne i dokładne wykorzystanie oleju smarowego jako jednego z nośników informacji o stanie technicznym łożyska. Przedstawiona została przykładowa interpretacja stanów eksploatacyjnych...
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Expedited Gradient-Based Design Closure of Antennas Using Variable-Resolution Simulations and Sparse Sensitivity Updates
PublikacjaNumerical optimization has been playing an increasingly important role in the design of contemporary antenna systems. Due to the shortage of design-ready theoretical models, optimization is mainly based on electromagnetic (EM) analysis, which tends to be costly. Numerous techniques have evolved to abate this cost, including surrogate-assisted frameworks for global optimization, or sparse sensitivity updates for speeding up local...
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Physical crosslinking of hyaluronic acid in the presence of phospholipids in an aqueous nano-environment
PublikacjaHyaluronic acid and phospholipids are two components in the synovial joint cavity that contribute to joint lubrication synergistically. Molecular dynamics simulations were performed and hydrogen bonds in hyaluronic acid were analyzed to identify specific sites that are responsible for its physical cross-linking. Two molecular masses of hyaluronic acid, 10 kDa and 160 kDa, were considered. We use molecular dynamics simulations and...
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A Surrogate-Assisted Measurement Correction Method for Accurate and Low-Cost Monitoring of Particulate Matter Pollutants
PublikacjaAir pollution involves multiple health and economic challenges. Its accurate and low-cost monitoring is important for developing services dedicated to reduce the exposure of living beings to the pollution. Particulate matter (PM) measurement sensors belong to the key components that support operation of these systems. In this work, a modular, mobile Internet of Things sensor for PM measurements has been proposed. Due to a limited...
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A general method for the derivation of the functional forms of the effective energy terms in coarse-grained energy functions of polymers. III. Determination of scale-consistent backbone-local and correlation potentials in the UNRES force field and force-field calibration and validation
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Visual Dimensions of Modeling Languages in Interdisciplinary Perspective
PublikacjaUżyteczność języków modelowania wizualnego zależy od notacji. Notacja może być postrzegana jako zestaw wizualnych komponentów, które w określony sposób oddziałują na ludzkie oko i ludzki mózg. Referat przedstawia analizę interdyscyplinarną wykonaną w celu lepszego zrozumienia wizualnych wymiarów języków modelowania. Wizualne wymiary pochodzą z teorii opisujących percepcję wzrokową, wizualizację danych oraz reprezentacje poznawcze....
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MutL protein as a constituent of vsp, ner and mmr repair systems
PublikacjaMutS and MutL proteins are renowned mostly for their functions in well-characterized, post-DNA replication mis- match repair system (MMR). However, there is growing evidence that MMR system is not the only field of action for these pro- teins. Moreover, the participation in MMR does not even have to be their primary function. There are some reports indicat- ing involvement of MutL in BER, NER and VSP (very short patch repair)....
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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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A LUMPED-CIRCUIT MODEL OF CIRCULAR PISTON TRANSDUCER FOR MODELING ITS PERFORMANCE IN DUAL FREQUENCY OPERATING MODES
PublikacjaThe paper presents novel network equivalent circuit of piezoceramic circular disc transducer that takes into account thickness and ra dial mode of vibrations. The starting point of the analysis is 4-port description of circular disc element representing the solution of wave equation set in radial and thickness directions. Th e approximate solution for harmonic case is represented in the form of 4x4 matrix, which is syn thesized...
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Advanced Potential Energy Surfaces for Molecular Simulation
PublikacjaAdvanced potential energy surfaces are defined as theoretical models that explicitly include many-body effects that transcend the standard fixed-charge, pairwise-additive paradigm typically used in molecular simulation. However, several factors relating to their software implementation have precluded their widespread use in condensed-phase simulations: the computational cost of the theoretical models, a paucity of approximate models...
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The Efficacious Benefit of 25-Hydroxy Vitamin D to Prevent COVID-19: An In-Silico Study Targeting SARS-CoV-2 Spike Protein
PublikacjaThe environment has rapidly looked at proven specialist task forces in the aftermath of the COVID-19 pandemic to build public health policies and measures to mitigate the effects of emerging coronaviruses. According to the researchers, taking 10 μg of 25-hydroxy vitamin D daily is recommended to keep us safe. There have been several studies recently indicating that there is a reduced risk of contracting Coronavirus by 25-hydroxy...
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Evolution towards simplicity in bacterial small heat shock protein system
PublikacjaEvolution can tinker with multi-protein machines and replace them with simpler single-protein systems performing equivalent functions in an equally efficient manner. It is unclear how, on a molecular level, such simplification can arise. With ancestral reconstruction and biochemical analysis, we have traced the evolution of bacterial small heat shock proteins (sHsp), which help to refold proteins from aggregates using either two...
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X-ray and UV Radiation Damage of dsDNA/Protein Complexes
PublikacjaRadiation and photodynamic therapies are used for cancer treatment by targeting DNA. However, efficiency is limited due to physico-chemical processes and the insensitivity of native nucleobases to damage. Thus, incorporation of radio- and photosensitizers into these therapies should increase both efficacy and the yield of DNA damage. To date, studies of sensitization processes have been performed on simple model systems, e.g.,...
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China’s international trade and global value chains under One-Belt One-Road initiative
PublikacjaResearch background: After China acceded to the WTO in 2001, its foreign trade has expanded rapidly to be the largest share in the world. However, China's economic development changing from high-speed growth to medium high-speed growth in recent years. At the same time, the increase in labour cost and overcapacity also hinder China’s international trade. In order to solve these challenges and strengthening ties...
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Computational Analysis of Transformational Organisational Change with Focus on Organisational Culture and Organisational Learning: An Adaptive Dynamical Systems Modeling Approach
PublikacjaTransformative Organisational Change becomes more and more significant both practically and academically, especially in the context of organisational culture and learning. However computational modeling and formalization of organisational change and learning processes are still largely unexplored. This chapter aims to provide an adaptive network model of transformative organisational change and translate a selection of organisational...
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Antimicrobial molecular nanocarrier–drug conjugates
PublikacjaMany antimicrobial drugs are poorly active against pathogenic microbes causing intracellular infections, such as Mycobacterium tuberculosis or Plasmodium falciparum. On the other hand, several known antimicrobial agents are not effective enough because of their limited cellular penetration. A common feature of both challenges is the inability of an active agent to cross the biological membrane(s). One of the possible approaches...
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Dynamics of algae growth and nutrients in experimental enclosures culturing bighead carp and common carp: Phosphorus dynamics
PublikacjaThis is the third paper of the series about “Dynamics of algae growth and nutrients in experimental enclosures culturing bighead carp and common carp”. In this paper, phosphorus dynamics were investigated under the condition of culturing bighead carp and common carp with added fish food (nitrogen dynamics is discussed in the second paper because their behaviors are so different from each other). Nearly fifty days’ observation results...
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Municipal landfill leachate nitrification in RBC biofilm – Process efficiency and molecular analysis of microbial structure
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Structure of the twist-bend nematic phase with respect to the orientational molecular order of the thioether-linked dimers
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Effect of bio-polyol molecular weight on the structure and properties of polyurethane-polyisocyanurate (PUR-PIR) foams
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Count Data Modeling About Relationship Between Dubai Housing Sales Transactions and Financial Indicators
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Working Conditions in the Context of Global Value Chains and Routinisation: An Example of Polish Workers
PublikacjaThe paper aims to explore the linkages between global production fragmentation, routinisation and the well-being of workers in Poland. In particular, the focus is placed on the selected measures of working conditions, such as the social environment, work intensity, and working time quality to examine their dependence on involvement in international trade and the routinisation level. We merge individual data describing the working...
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Self-Organization in Multi-Agent Systems Based on Examples of Modeling Economic Relationships between Agents
PublikacjaThe goal of the research was to observe and analyze self-organization patterns in Multi-Agent Systems (MAS) by modeling basic economic relationships between agents forming a closed loop of relations necessary for their survival. The paper describes a worked-out MAS including an example of a production cycle and used economic rules. A special focus is put on behavior rules and decision systems of an individual agent such as: product...
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Usefulness of Keystroke Dynamics Features in User Authentication and Emotion Recognition
PublikacjaThe study presented in the article focuses on keystroke dynamics analysis applied to recognize emotional states and to authenticate users. An overview of some studies and applications in these areas is presented. Then, an experiment is described, i.e. the way of collecting data, extracting features, training classifiers and finding out the most appropriate feature subsets. The results show that it is difficult to indicate a universal...