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Search results for: MOLECULAR DYNAMICS METHOD
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A Model of Thermally Activated Molecular Transport: Implementation in a Massive FPGA Cluster
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Molecular features of thymidine analogues governing the activity of human thymidine kinase
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Molecular modeling of amphotericin B - ergosterol primary complex in water II
PublicationPrezentowane badania dotyczą oddziaływania antybiotyku polienowego anfoterycyny B (AmB) i ergosterolu (ERG) (typowego sterolu błonowego komórek grzybowych) na poziomie molekularnym. W odróżnieniu od badanego poprzednio kompleksu binarnego analizowany obecnie kompleks AnB/ERG/AmB charakteryzuje się zdecydowanie wiekszą stabilnością i wzglednie sztywną, sandwiczową geometrią. Za trwałość i geometrie kompleksu odpowiedzialne są oddziaływania...
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Low-Molecular Pyrazine-Based DNA Binders: Physicochemical and Antimicrobial Properties
PublicationPyrazine and its derivatives are a large group of compounds that exhibit broad biological activity, the changes of which can be easily detected by a substituent effect or a change in the functional group. The present studies combined theoretical research with the density functional theory (DFT) approach (B3LYP/6-311+G**) and experimental (potentiometric and spectrophotometric) analysis for a thorough understanding of the structure...
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Transport deficiency is the molecular basis of Candida albicans resistance to antifungal oligopeptides
Publication(FMDP), an inhibitor of glucosamine-6-phosphate synthase, exhibited growth inhibitory activity against Candida albicans, with minimal inhibitory concentration values in the 0.05–50 mg/L range. Uptake by the peptide permeases was found to be the main factor limiting an anticandidal activity of these compounds. Di- and tripeptide containing FMDP (F2 and F3) were transported by Ptr2p/Ptr22p peptide transporters (PTR) and FMDP-containing...
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The FMO analysis of the molecular interaction of fentanyl derivatives with the μ-opioid receptor
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Ab initio molecular treatment for charge transfer by S3+ ion on hydrogen.
PublicationPoliczono adiabatyczne potencjały oddziaływania między jonem siarki i wodoru. Dokonano obliczeń nieadiabatycznych sprzężeń pomiędzy tymi potencjałami. Obliczenia wykazały, że należy wziąć pod uwagę niezbadany wcześniej poziom energetyczny jonu siarki aby dokładnie wyjaśnić mechanizm przechwytu ładunku.
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On the possibility of molecular recognition of taste substances studied by Gabor analysis of oscillations
PublicationBadano wpływ substancji odpowiedzialnych za wrażenia smakowe należące do czterech klas smaku (słodki, słony, gorzki i kwaśny) na charakterystyki oscylacyjne w nitrometanowym oscylatorze zawierającym kationowy surfaktant: chlorek benzylodimetylotetradecyloamoniowy. Zapropnowano nowe podejście oparte o transformację Gabora za pomocą której otrzymano widma mocy dla posczególnych układów. Wykazano, że dwuwymiarowa forma tych widm może...
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Method of selecting programming practices for the safety-critical software development projects
PublicationIn recent years a plan-driven approach traditionally used in safety-critical software development has been put to a test by rapidly changing technologies, more diverse group of clients and volatile market requirements. The need to deliver good quality systems, faster and at lower cost in comparison to competitors encouraged companies to look for more efficient solutions. Agile methodologies are known to successfully address these...
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An Efficient PEEC-Based Method for Full-Wave Analysis of Microstrip Structures
PublicationThis article introduces an efficient method for the equivalent circuit characterization and full-wave analysis of microstrip structures, leveraging the full-wave partial element equivalent circuit (PEEC). In particular, the multilayered Green's function is evaluated using the discrete complex-image method (DCIM) and employed to establish the mixed potential integral equations. The proposed strategy considers time delays for the...
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Reliability Analysis of Sea Cliff Slope Stability by Point Estimate Method
PublicationThe paper presents a reliability analysis of a sea cliff slope. The cliff, located in Jastrzębia Góra, is characterised by a complicated geological structure. Although currently stable, it is in fact close to the limit state. The objective of this paper is to present the point estimate method (PEM) of determining the mean value and standard deviation of the safety factor of the slope. Assuming its normal distribution, these statistical...
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A Novel Bitrate Adaptation Method for Heterogeneous Wireless Body Area Networks
PublicationIn the article, a novel bitrate adaptation method for data streams allocation in heterogeneous Wireless Body Area Networks (WBANs) is presented. The efficiency of the proposed algorithm was compared with other known algorithms of data stream allocation using computer simulation. A dedicated simulator has been developed using results of measurements in the real environment. The usage of the proposed adaptive data streams allocation...
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Reliability Analysis of Sea Cliff Slope Stability by Point Estimate Method
PublicationThe paper presents a reliability analysis of a sea cliff slope. The cliff, located in Jastrzębia Góra, is characterised by a complicated geological structure. Although currently stable, it is in fact close to the limit state. The objective of this paper is to present the point estimate method (PEM) of determining the mean value and standard deviation of the safety factor of the slope. Assuming its normal distribution, these statistical...
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A Novel Bitrate Adaptation Method for Heterogeneous Wireless Body Area Networks
PublicationIn the article, a novel bitrate adaptation method for data streams allocation in heterogeneous Wireless Body Area Networks (WBANs) is presented. The efficiency of the proposed algorithm was compared with other known algorithms of data stream allocation using computer simulation. A dedicated simulator has been developed using results of measurements in the real environment. The usage of the proposed adaptive data streams allocation...
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Parallelization Method for a Continuous Property
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A dressing method in mathematical physics
PublicationMetodę ubierania stosuje się do równań nieliniowych całkowalnych i w teorii potencjałów całkowalnych mechaniki kwantowej.
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Detection of the First Component of the Received LTE Signal in the OTDoA Method
PublicationIn a modern world there is a growing demand for localization services of various kinds. Position estimation can be realized via cellular networks, especially in the currently widely deployed LTE (Long Term Evolution) networks. However, it is not an easy task in harsh propagation conditions which often occur in dense urban environments. Recently, time-methods of terminal localization within the network have been the focus of attention,...
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A method of RTS noise identification in noise signals of semiconductor devices in the time domain
PublicationIn the paper a new method of Random Telegraph Signal (RTS) noise identification is presented. The method is based on a standardized histogram of instantaneous noise values and processing by Gram-Charlier series. To find a device generating RTS noise by the presented method one should count the number of significant coefficients of the Gram-Charlier series. This would allow to recognize the type of noise. There is always one (first)...
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FDTD Method for Electromagnetic Simulations in Media Described by Time-Fractional Constitutive Relations
PublicationIn this paper, the finite-difference time-domain (FDTD) method is derived for electromagnetic simulations in media described by the time-fractional (TF) constitutive relations. TF Maxwell’s equations are derived based on these constitutive relations and the Grünwald–Letnikov definition of a fractional derivative. Then the FDTD algorithm, which includes memory effects and energy dissipation of the considered media, is introduced....
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EXPERIMENTAL AND NUMERICAL VALIDATION OF THE IMPROVED VORTEX METHOD APPLIED TO CP745 MARINE PROPELLER MODEL
PublicationThe article presents a numerical analysis of the CP745 marine propeller model by means of the improved vortex method and CFD simulations. Both numerical approaches are validated experimentally by comparing with open water characteristics of the propeller. The introduced modification of the vortex method couples the lifting surface approach for the propeller blades and the boundary element method for the hub. What is more, a...
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Proposal of a method for effective tasks distribution in the execution of compolex problems
PublicationAn access to a great number of various services allows for decomposition of complex problems into smaller and less complex tasks. Those tasks can be presented in a form of a dependency graph. This paper shows an idea of executing such a problem using cooperating autonomous agents. Main focus of this work is cooperation covering effective tasks distribution among executors. This paper presents an algorithm for dynamic executor selection...
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DiSTFAG method robust to gross errors in monitoring displacements and strains in unstable reference systems
PublicationThe DiSTFA method (Displacements and Strains using Transformation and Free Adjustment) was presented in Kamiński (2009). The method has been developed for the determination of displacements and strains of engineering objects in unstable reference systems, as well as for examining the stability of reference points. The DiSTFAG (Gross errors) method presented in the paper is the extension of the DiSTFA method making it robust to...
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Bearing capacity of working platform using distinct layout optimization method
PublicationBearing capacity of the working platforms from sandy soil resting on NC and OC clays was analyzed using LimitState GEO program. Different failure modes are considered using distinct layout optimization (DLO) method, which forms the upper bound solution of limit state analysis. Different mechanisms of failure were observed as a function of the platform thickness, angle of internal friction of the platform material and undrained...
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An Efficient Simulation Method of Massive MIMO Antenna Arrays used in 5G Mobile Phones
PublicationThis paper deals with a model-order reduction method, applied to speed-up the simulations of MIMO antenna arrays, performed by means of finite element method. The obtained results of the numerical tests show that the described technique is reliable and considerably increases the efficiency of the standard finite element method.
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INTEGRATED FUNCTIONAL SAFETY AND CYBERSECURITY ANALYSIS METHOD FOR SMART MANUFACTURING SYSTEMS
PublicationThis article addresses integrated functional safety and cybersecurity analysis with regard to: the generic functional safety standard IEC 61508 and the cyber security standard IEC 62443 concerning an industrial automation and control system (IACS). The objective is to mitigate the vulnerability of information technology (IT) and operational technology (OT) systems, and reduce relevant risks taking into account a set of fundamental...
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Hybrid Multi-Criteria Method of Analyzing the Location of Distributed Renewable Energy Sources
PublicationThis paper presents the development and the application of a hybrid multi-criteria method, the combination of the Analytic Hierarchy Process (AHP), and numerical taxonomy (NT),to support the decision making on the location of distributed renewable energy sources meetingvarious types of assessment criteria. Finding criteria weights, using the AHP method, eliminates thedisadvantage of NT—which, in current form, is defined by its...
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Noninvasive method for rotor fault diagnosis in inverter fed induction motor drive
PublicationThis article presents a proposal, simulation and experimental results of a noninvasive rotor fault diagnosis method for the inverter fed induction motor drive. Comparing to reported methods the proposed one does not require any load, rotor brake, slip, mechanical or electrical system physical modification e.g. machine disassembly and can be applied regardless the rotor speed measurement or estimation method.
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Macromodels for Efficient Analysis of Open-Region Problems Using the Finite Element Method
PublicationThis paper presents a local model-order reduction, called macromodeling, applied to speed-up the simulations of open-region problems, analyzed by means of finite element method. This technique is illustrated by a numerical example, which deals with a dielectric resonator antenna (DRA). The obtained results show that the proposed approach is reliable and can significantly increase the standard finite element method efficiency.
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Wideband Model Order Reduction for Macromodels in Finite Element Method
PublicationAbstract: This paper presents a novel algorithm for accelerating 3D Finite Element Method simulations by introducing macromodels created in local model order reduction in the selected subdomains of the computational domain. It generates the projection basis for a compact system of equations associated with a separate subdomain. Due to non-linear frequency dependency in the Right Hand Side (RHS), the standard reduction methods do...
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SAILING ROUTE PLANNING METHOD CONSIDERING VARIOUS USER CATEGORIES
PublicationThe article describes the methodology related to determining the multi-criteria routes for sailing ships. Details of sea area discretisation and discretisation of the description of the sailing vessel properties and manoeuvring principles are shown. User requirements were specified (for five different categories of users) and on this basis the criteria for selecting the most suitable shipping route were formulated. The presented...
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Study the impact of design method preference on the usefulness of concrete and on CO2 emissions
PublicationPurpose – The research investigates the impact of concrete design methods on performance, emphasizing environmental sustainability. The study compares the modified Bolomey method and Abrams’ law in designing concretes. Significant differences in cement consumption and subsequent CO2 emissions are revealed. The research advocates for a comprehensive life cycle assessment, considering factors like compressive strength, carbonation...
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Active dynamic thermography method for TRAM flap blood perfusion mapping in breast reconstruction
PublicationThis paper presents the new method of the transverse rectus abdominis musculocutaneous flap blood perfusion mapping based on the active dynamic thermography. The method is aimed at aiding a surgeon during breast reconstruction procedure. A pair of dTnorm and t90_10 parameters were used as parametric image descriptors of the flap blood perfusion. The method was tested on 38 patients that were subjected to breast reconstruction procedure....
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Prediction of Overall In Vitro Microsomal Stability of Drug Candidates Based on Molecular Modeling and Support Vector Machines. Case Study of Novel Arylpiperazines Derivatives
PublicationOther than efficacy of interaction with the molecular target, metabolic stability is the primary factor responsible for the failure or success of a compound in the drug development pipeline. The ideal drug candidate should be stable enough to reach its therapeutic site of action. Despite many recent excellent achievements in the field of computational methods supporting drug metabolism studies, a well-recognized procedure to model...
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A new viscoelastic method of calculation of low-temperature thermal stresses in asphalt layers of pavements
PublicationThe paper presents a new method of calculation of thermal stresses in asphalt layers of pavements induced by cooling or heating. The method, developed by the author, is based on the analytical solution for the linear viscoelastic Burgers model extended numerically for the case of asphalt layers whose rheological parameters are strongly dependent on temperature. The coefficient of thermal expansion and Poisson’s ratio may optionally...
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Investigation method of large-volume tire with mobile test rig
PublicationThe goal of this research is to develop the tire test method and mobile tire test rig. The test rig enables measurement of tire properties as stiffness and viscous damping in vertical direction, and tire–ground characteristics on the asphalt rigid surface. The tire-ground characteristics are measured by force and a torque measurement hub. The design, calibration and the algorithm for calculating the forces in the wheel center are...
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The analytical design method of railway route’s main directions intersection area
PublicationThe paper presents a design method related to railway track sections situated in a bend. In the method advantage is taken of an analytical form of description by using appropriate mathematical formulae. This may becomeparticularly usefulwhen the investigations are based on the data obtained from mobile satellite measurements. In the paper attention is concentrated on an universal approach creating an opportunity to diversify the...
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A method to synthesise groove cam Geneva mechanisms with increased dwell period
PublicationThe present study develops a method to synthesise the groove cam Geneva mechanism with increased dwell period. The main condition of the synthesis is to provide the desired law of motion of the wheel. Additional synthesis conditions are the limitation of the maximum pressure angle and the limitation of the minimum curvature radius of the cam profile. Unlike the conventional Geneva mechanisms, the synthesised groove cam Geneva mechanisms...
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APPLICATION OF THE KOSECKI’S METHOD IN DESIGNING OF OFFSHORE WIND POWER PLANTS FOUNDATION
PublicationThe concept of offshore wind power plants has been well developed in many European countries. There is no such thing as design of offshore wind power plants according to national tradition. The main problem is the lack of standards and guidelines. Ones being applied are Scandinavian or American methods which are not fully adapted to the conditions of the Baltic Sea. The article focuses on the monopile design, as it is currently the...
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Novel method of lung area extraction in chest perfusion computed tomography
PublicationChest perfusion computed tomography (pCT) is a useful technique in the medical diagnosis of how organs function. Perfusion CT scans are used to calculate perfusion parameters. In the case of automated methods of lung perfusion parameters calculation, the prior extraction of the lung area is desired to avoid unnecessary calculation in an area outside the lung cross-section and to avoid wasting time on processing signals of no diagnostic...
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Velocity measurement using the fdoa method in ground-based radio navigation system
PublicationVelocity is one of the main navigation parameters of the moving objects. However some systems of position estimation using radio wave measurements cannot provide velocity data due to limitation of their performance. In this paper a velocity measurement method for DS-CDMA radio navigation system is proposed, which doesn’t require full synchronization of reference stations carrier frequencies. The article presents basics of FDOA...
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Parametrical Method for Determining Optimal Ship Carrying Capacity and Performance of Handling Equipment
PublicationThe paper presents a method of evaluating the optimal value of the cargo ships deadweight and the coupled optimal value of cargo handling capacity. The method may be useful at the stage of establishing the main owners requirements concerning the ship design parameters as well as for choosing a proper second hand ship for a given transportation task. The deadweight and the capacity are determined on the basis of a selected economic...
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Efficient method for octahedral NH2-MIL-125 (Ti) synthesis: Fast and mild conditions
PublicationA new hot injection method for preparing octahedral NH2-MIL-125 (Ti) was developed. This method is six times faster and conducted under milder conditions, i.e., at 120°C in a flask, and exhibits higher crystal formation efficiency than the commonly used solvothermal method while maintaining comparable structural, optical, and photocatalytic properties.
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Receiver-side fingerprinting method for color images based on a series of quaternion rotations
PublicationThe proposed method is a new Joint Fingerprinting and Decryption (JFD) method that uses a cipher based on quaternion rotation to encrypt color images that are then sent to all users via multicast transmission. Individual encryption keys depend on the users’ fingerprints, so that a unique fingerprint is introduced into the image during decryption for each decryption key. A simulation-based research was conducted to examine the method’s...
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A method of determination of electrical conduction mechanisms in complex amorphous materials
PublicationA novel approach to determine conduction mechanisms in complex amorphous materials was presented and tested on a real system. In the first step of the presented method, total electrical admittance of the material is analyzed in order to separate a couple of processes, each of which can be described by Jonscher's universal dielectric response. In the following step, a temperature dependence of dielectric response parameters of the...
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Matrix-based robust joint fingerprinting and decryption method for multicast distribution of multimedia
PublicationThis paper addresses the problem of unauthorized redistribution of multimedia content by malicious users (pirates). The solution proposed here is a new joint fingerprinting and decryption method which meets the requirements for both imperceptibility and robustness of fingerprints and scalability in terms of design and distribution of fingerprinted multimedia content. The proposed method uses a simple block cipher based on matrix...
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Quechers sample preparation method variants for analysis of pesticide residues in fruits and vegetables
PublicationThis article describes the comparison of different versions of an easy, rapid and low-cost sample preparation approach for the determination of pesticide residues in fruits and vegetables by concurrent use of gas and liquid chromatography coupled to MS or ECD for detection. The sample preparation approach is known as QuEChERS, which stands for quick, easy, cheap, effective, rugged and safe. It is a combination of liquid-liquid...
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Synergic Effect of Selected Ingredients and Calcium Chloride on the Technological, Molecular and Microbial Usefulness of Eggshells and Their Impact on Sensory Properties in a Food Model System
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Molecular Characterization of a DNA Polymerase from Thermus thermophilus MAT72 Phage vB_Tt72: A Novel Type-A Family Enzyme with Strong Proofreading Activity
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Structural reliability of overhead power lines by means of Monte Carlo Method and RSM
PublicationThe article discusses the issue of reliability assessment of overhead power lines by means of both Monte Carlo Method and Response Surface Method. The suspension tower OS24 ON150+10 is considered, as the weakest element of the line. A comparison is made between deterministic and probabilistic approaches to wind and icing loading. The PDFs for wind and icing loads are proposed. Reliability is assessed for both critical atmospheric...
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DETERMINATION OF DIFFUSIBLE HYDROGEN CONTENT IN DEPOSITED METAL OF RUTILE ELECTRODES BY GLYCERIN METHOD
PublicationThe presence of diffusible hydrogen in welded joints is one of the causes of formation the welding imperfections. Improvement of weldability can be achieved by reducing the hydrogen amount in welded joints. This requires, among others, the finding of sources of hydrogen. For high hydrogen processes the commonly used method of determining the diffusible hydrogen amount is the glycerin method. This paper concerns issues related to...