Search
Filters
total: 5810
displaying 1000 best results Help
Search results for: molecular dynamic simulation
-
Simulation analysis of a production process with selected six sigma ratios
PublicationComputer technologies allow more and more to model as well as to perform simulation experiments of various processes. The simulation analysis provides a better understanding of the interdependencies between various stages of production processes.The results of simulation studies were presented, the aim of them was to show the opportunities of the analysis of the process according to the scenarios and variants developed in connection...
-
Simulation of stroboscopic effects
PublicationOmówiono zasadę pomiaru prędkości obrotowej za pomocą stroboskopu. Przedstawiono przyrządy wirtualne do symulacji efektu stroboskopowego przy pomiarze prędkości obrotowej i analizy działania częstościomierza rezonansowego.
-
Log signals simulation.
PublicationSymulatory logów (urządzeń mierzących prędkość w nawigacji morskiej), które używane są do testowania oraz szkolenia operatorów radarów i systemów antykolizyjnych, powinny posiadać również wyjście impulsowe, które w logu rzeczywistym pochodzi z licznika przebytej drogi, w postaci zadanej liczby impulsów na milę morską. Urządzenie takie to przetwornik cyfrowo-częstotliwościowy w formie programowanego cyfrowo dzielnika częstotliwości....
-
On Nonlinear Dynamic Theory of Thin Plates with Surface Stresses
PublicationWe discuss the modelling of dynamics of thin plates considering surface stresses according to Gurtin–Murdoch surface elasticity. Taking into account the surface mass density we derive the two-dimensional (2D) equations of motion. For the reduction of the three-dimensional (3D) motion equations to the 2D ones we use the trough-the-thickness integration procedure. As a result, the 2D dynamic parameters of the plate depend not only...
-
Simulation studies into quayside transport and storage yard operations in container terminals
PublicationThe focus of the paper is on quayside transport and storage yard operations in the sea container terminals. Developed algorithms for solving the issues of load handling and storage space allocation have been applied in the frame of adopted simulation model. The criteria chosen for decision making involved the total makespan of vessel unloading and the utilisation levels of the transportation trucks. Recommendations for unloading...
-
The dynamic signature verification using population-based vertical partitioning
PublicationThe dynamic signature is an attribute used in behavioral biometrics for verifying the identity of an individual. This attribute, apart from the shape of the signature, also contains information about the dynamics of the signing process described by the signals which tend to change over time. It is possible to process those signals in order to obtain descriptors of the signature characteristic of an individual user. One of the methods...
-
Identification of 1H‐indene‐(1, 3, 5, 6)‐tetrol derivatives as potent pancreatic lipase inhibitors using molecular docking and molecular dynamics approach
PublicationPancreatic lipase is a potential therapeutic target to treat diet-induced obesity in humans, as obesity-related diseases continue to be a global problem. Despite intensive research on finding potential inhibitors, very few compounds have been introduced to clinical studies. In this work, new chemical scaffold 1H-indene-(1,3,5,6)-tetrol was proposed using knowledge-based approach, and 36 inhibitors were derived by modifying its...
-
Molecular hydrogen solvated in water – A computational study
PublicationThe aqueous hydrogen molecule is studied with molecular dynamics simulations at ambient temperature and pressure conditions, using a newly developed flexible and polarizable H2 molecule model. The design and implementation of this model, compatible with an existing flexible and polarizable force field for water, is presented in detail. The structure of the hydration layer suggests that first-shell water molecules accommodate the...
-
Multi-objective optimization of expensive electromagnetic simulation models
PublicationVast majority of practical engineering design problems require simultaneous handling of several criteria. For the sake of simplicity and through a priori preference articulation one can turn many design tasks into single-objective problems that can be handled using conventional numerical optimization routines. However, in some situations, acquiring comprehensive knowledge about the system at hand, in particular, about possible...
-
Application of dynamic impedance spectroscopy to scanning probe microscopy.
PublicationDynamic impedance spectroscopy, designed for measuring nonstationary systems, was used in combination with scanning probe microscopy. Using this approach, impedance mapping could be carried-out simultaneously with topography scanning. Therefore, correlation of electrical properties with particular phases of an examined sample was possible. The sample used in this study was spheroidal graphite cast iron with clearly defined phases...
-
Study on population dynamics for triple-linked food chain using a simulation-based approach
PublicationThe procedures based on simulation have become a feasible testing method that does not require investing valuable resources to create a concrete prototype, especially with the increasing computational power of computers. Thus, design changes can be adopted and design errors can be fixed before it is too late. Simulation turns to be a cheap, safe and often more acceptable from an ethical perspective. In our work we summarize the...
-
Mechanical Properties of Twisted Carbon Nanotube Bundles with Carbon Linkers from Molecular Dynamics Simulations
PublicationThe manufacturing of high-modulus, high-strength fibers is of paramount importance for real-world, high-end applications. In this respect, carbon nanotubes represent the ideal candidates for realizing such fibers. However, their remarkable mechanical performance is difficult to bring up to the macroscale, due to the low load transfer within the fiber. A strategy to increase such load transfer is the introduction of chemical linkers...
-
Dynamic Signature Vertical Partitioning Using Selected Population-Based Algorithms
PublicationThe dynamic signature is a biometric attribute used for identity verification. It contains information on dynamics of the signing process. There are many approaches to the dynamic signature verification, including the one based on signature partitioning. Partitions are the regions created on the basis of signals describing the dynamics of the signature. They contain information on the shape of the signature characteristic of a...
-
Molecular dynamics of fentanyl bound to μ-opioid receptor
Publication -
Dynamic risk assessment in autonomous vehicles motion planning
PublicationArguing that an autonomous mobile system is sufficiently safe to operate in presence of other vehicles and objects is an important element in development of such systems. Traditional approach to assure safety is to distinguish between safe and unsafe area and prevent the autonomous vehicle from entering the unsafe area. The paper presents a model of autonomous vehicle control system which uses risk assessment...
-
On geometry parameterization for simulation-driven design closure of antenna structures
PublicationFull-wave electromagnetic (EM) simulation tools have become ubiquitous in antenna design, especially final tuning of geometry parameters. From the reliability standpoint, the recommended realization of EM-driven design is through rigorous numerical optimization. It is a challenging endeavor with the major issues related to the high computational cost of the process, but also the necessity of handling several objectives and constraints...
-
Wideband Off-Body Channel Characteristics with Dynamic User
PublicationThis paper presents the preliminary results of a dynamic off-body channel characterisation study, based on wideband measurements at 5.8 GHz in an indoor environment. The Channel Impulse Response (CIR) was measured for a scenario with the user approaching and departing from the off-body antenna. A CIR deconvolution procedure was performed jointly in two polarisations, and the received signal power, Cross-Polarisation Discrimination...
-
Knowledge Sharing and Dynamic Capabilities: Does Gender Matter?
PublicationKnowledge sharing in organizations is a focal process leading to organizational adaptability and sustainable growth. Dynamic capabilities development is critical for this. Diversity, inclusive culture, and gender balance are seen as factors that also support organizations' development. The question of the role of gender in sharing and using knowledge to initiate change in organizations remains open. This study aims to fill this...
-
Molecular Dynamics to Predict Cryo-EM: Capturing Transitions and Short-Lived Conformational States of Biomolecules
PublicationSingle-particle cryogenic electron microscopy (cryo-EM) has revolutionized the field of the structural biology, providing an access to the atomic resolution structures of large biomolecular complexes in their near-native environment. Today’s cryo-EM maps can frequently reach the atomic-level resolution, while often containing a range of resolutions, with conformationally variable regions obtained at 6 Å or worse. Low resolution...
-
Effect of pavement roughness and vehicle dynamic loads on decrease of fatigue life of flexible pavements
PublicationDue to the fact that pavement surfaces are not ideally even, dynamic loads of vehicle axles deviate from static loads. Higher dynamic loads contribute to faster pavement distress. The distribution of dynamic loads is similar to normal distribution and can be described by static load and factors DI (dynamic impact) and DLC (dynamic load coefficient). With the deterioration of pavement condition its evenness decreases as well and...
-
Analysis of hull, propeller and engine interactions in regular waves by a combination of experiment and simulation
PublicationAnalysis of hull, propeller and engine interactions in regular waves by a combination of experiment and simulation
-
Comparison of experimental results with simulation studies of "digital" hydrostatic transmission
PublicationThe publication presents the results of experimental research on a "digital" hydrostatic transmission conducted at INOE 2000 IHP within the framework of the grant "Method of effective use of the digital hydraulics concept in multi-source hydrostatic drive systems". The primary goal of the research is to compare the effectiveness (efficiency) of using different methods of controlling the pump capacity and the hydraulic motor capacity...
-
Chitosan-Based Membranes as Gentamicin Carriers for Biomedical Applications — Influence of Chitosan Molecular Weight
PublicationOver the past decade, much attention has been paid to chitosan as a potential drug carrier because of its non-toxicity, biocompatibility, biodegradability and antibacterial properties. The effect of various chitosan characteristics on its ability to carry different antibiotics is discussed in the literature. In this work, we evaluated the influence of the different molecular weights of this polymer on its potential as an antibacterial...
-
MULTISCALE MODELING & SIMULATION
Journals -
Simulation of fluid structure interaction in a novel design of high pressure axial piston pump
PublicationA novel type of an axial, piston-driven high pressure hydraulic pump with variable capacity marks a significant improvement in the area of the hydraulic machinery design. Total discharge from hydrostatic forces eliminates a need for a servomechanism, thus simplifying operation, reducing weight and introducing the possibility of the pump displacement control by computer. PWK-type pumps, invented in the Gdansk University of Technology,...
-
On time-dependent nonlinear dynamic response of micro-elastic solids
PublicationA new approach to the mechanical response of micro-mechanic problems is presented using the modified couple stress theory. This model captured micro-turns due to micro-particles' rotations which could be essential for microstructural materials and/or at small scales. In a micro media based on the small rotations, sub-particles can also turn except the whole domain rotation. However, this framework is competent for a static medium....
-
Positron collisions with molecular hydrogen: cross sections and annihilation parameters calculated using theR-matrix with pseudo-states method
PublicationThe molecular R-matrix with pseudo-states (MRMPS) method is employed to study positron collisions with H2. The calculations employ pseudo-continuum orbital sets containing up to h (l = 5) functions. Use of these high l functions is found to give converged eigenphase sums. Below the positronium formation threshold, the calculated cross sections agree with other high-accuracy theories and generally with the measurements. Calculation...
-
Numerical Simulation of Light to Heat Conversion by Plasmonic Nanoheaters
PublicationPlasmonic nanoparticles are widely recognized as photothermal conversion agents, i.e., nanotransducers or nanoheaters. Translation of these materials into practical applications requires quantitative analyses of their photothermal conversion efficiencies (η). However, the value of η obtained for different materials is dramatically influenced by the experimental setup and method of calculation. Here, we evaluate the most common...
-
History-based dynamic weight voting for multi-agent systems
PublicationTaking decision in multi-agent systems may involve voting. Two basic voting protocols are surveyed in the paper. Then, a new history-based dynamic weight voting is proposed. This voting protocol allows for identification of the agents which contribute to the correct system decision. The proposed solution is contrasted with majority voting and with weighted average voting, to show its advantages
-
Verification of the Analytical Traffic Model of a Multidomain IMS/NGN Using the Simulation Model
PublicationIn this paper we verify the previously proposed analytical traffic model of a multidomain Next Generation Network (NGN), which is standardized for delivering multimedia services based on the IP Multimedia Subsystem (IMS). For this reason a proper simulation model used, in which not theoretical queuing system models but the operation of real network elements and standardized call scenarios are accurately implemented. Consequently,...
-
The Multiplatform Environment for Simulation and Features Estimation of Mixed-Signal Devices
PublicationThe use of simulation laboratories is gaining popularity in thedomains of engineering programs. However, the experience in teaching showsthat the simulation itself is not very effective in didactic processes. Teachingprocesses in thefield of specialist subjects, designed for students of technicaluniversities, should be based on direct operations performed by the student onreal devices. At the same time, at the later stages of didactic...
-
Identification of diagnostic parameter sensitivity during dynamic processes of a marine engine
PublicationChanging some parameters of the engine structure alters the emission of harmful components in the exhaust gas. This applies in particular to the damage of charge exchange system as well as fuel system and engine supercharger. These changes are much greater during the dynamic states and their accompanying transitional processes. The different sensitivity of diagnostic parameters to the same force, coming from the engine structure, but...
-
Simulation model for assessment of IMS-based NGN call processing performance
PublicationIn current telecommunications it is assumed that demands of information society for quickly delivered services will be satisfied by Next Generation Network (NGN) architecture, which includes IP Multimedia Subsystem (IMS) elements. To guarantee Quality of Service (QoS), proper design and dimensioning of NGN is absolutely necessary, for which appropriate models have to be proposed. As NGN architecture is very complicated, the most...
-
A structure and simulation-driven design of compact CPW-fed UWB antenna
PublicationIn this letter, a structure of a miniaturized ultra-wideband CPW-fed antenna and its design proce-dure are presented. The antenna is a modified version of the design previously proposed in the literature, with additional degrees of freedom introduced in order to improve the structure flexibility. The small size is achieved by executing a rigorous optimization procedure that consists of two stages: (i) smart random search carried...
-
Fading Modelling in Dynamic Off-Body Channels
PublicationThis paper presents an off-body fading channel model for Body Area Networks (BANs) in indoor environments. The proposed model, which is based on both simulations and measurements in a realistic environment, consists of three components: mean path loss, body shadowing, and multipath fading. Seven scenarios in an indoor environment (a medium-size room with furniture, mostly consisting of wooden tables and chairs) have been measured:...
-
Thermo-Mechanical Simulation of Underwater Friction Stir Welding of Low Carbon Steel
PublicationThis article investigates the flow of materials and weld formation during underwater friction stir welding (UFSW) of low carbon steel. A thermo-mechanical model is used to understand the relation between frictional heat phenomena during the welding and weld properties. To better understand the effects of the water environment, the simulation and experimental results were compared with the sample prepared by the traditional friction...
-
Mechanical-Level Hardware-In-The-Loop and Simulation in Validation Testing of Prototype Tower Crane Drives
PublicationIn this paper, the static and dynamic simulations, and mechanical-level Hardware-In-the-Loop (MHIL) laboratory testing methodology of prototype drive systems with energy-saving permanent-magnet electric motors, intended for use in modern construction cranes is proposed and described. This research was aimed at designing and constructing a new type of tower crane by Krupiński Cranes Company. The described research stage was necessary...
-
The consequences of dynamic BPM
Publication -
Paweł Możejko dr hab.
People -
Molecular Oncology
Journals -
MOLECULAR PHARMACOLOGY
Journals -
Molecular Umbrellas Modulate the Selective Toxicity of Polyene Macrolide Antifungals
PublicationAntifungal polyene macrolide antibiotics Amphotericin B (AmB) and Nystatin (NYS) were conjugated through the ω-amino acid linkers with diwalled “molecular umbrellas” composed of spermidine-linked deoxycholic or cholic acids. The presence of “umbrella” substituents modulated biological properties of the antibiotics, especially their selective toxicity. Some of the AmB-umbrella conjugates demonstrated antifungal in vitro activity...
-
Development of dynamic method for evaluation of inhibition efficiency on the example of 8-hydroxyquinolin
PublicationSelection of a proper inhibitor should be based on the evaluation of its mechanism and effective concentrations. Mechanism of inhibition usually has dynamic character due to changing physicochemical conditions of the environment and corroding metal surface. Most of actually used methods are stationary or contain assumptions which highly influences obtained values. Development of new dynamic method, based on modified EIS, allows...
-
Dynamic Analysis of the Turnout Diverging Track for HSR with Variable Curvature Sections
PublicationThe paper presents an analytical method of identifying the curvature of the turnout diverging track consisting of sections of varying curvature. Both linear and nonlinear (polynomial) curvatures of the turnout diverging track are identified and evaluated in the paper. The presented method is a universal one, it enables to assume curvature values at the beginning and end point of the geometrical layout of the turnout. The results...
-
Effect of Chitosan Deacetylation on Its Affinity to Type III Collagen: A Molecular Dynamics Study
PublicationThe ability to form strong intermolecular interactions by linear glucosamine polysaccharides with collagen is strictly related to their nonlinear dynamic behavior and hence bio-lubricating features. Type III collagen plays a crucial role in tissue regeneration, and its presence in the articular cartilage affects its bio-technical features. In this study, the molecular dynamics methodology was applied to evaluate the effect of...
-
COMMUNICATIONS IN STATISTICS-SIMULATION AND COMPUTATION
Journals -
International Journal of Tomography and Simulation
Journals -
Journal of Building Performance Simulation
Journals -
Journal of Computational Simulation and Modeling
Journals -
International Journal of Modelling and Simulation
Journals