Search results for: COMPUTATIONAL METHODS
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Structural features responsible for control of the eukaryotic GlcN-6-P synthase activity
PublicationGlucosamine-6-phosphate (GlcN-6-P) synthase is responsible for catalysis of the first and practically irreversible step in hexosamine metabolism. As UDP-GlcNAc, the final product of the hexosamine path, constitutes one of the essential substrates for assembly of bacterial and fungal cell walls, the enzyme is an interesting target for antimicrobial therapy.The structure of E. coli enzyme, known since 2001, forms a dimer of two identical...
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Predicting sulfanilamide solubility in the binary mixtures using a reference solvent approach
PublicationBackground. Solubility is a fundamental physicochemical property of active pharmaceutical ingredients. The optimization of a dissolution medium aims not only to increase solubility and other aspects are to be included such as environmental impact, toxicity degree, availability, and costs. Obtaining comprehensive...
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TIME-DOMAIN NUMERICAL EVALUATION OF SHIP RESISTANCE AND MOTION IN REGULAR WAVES BY USING THE CFD URANS METHOD
PublicationTaking into account the International Maritime Organization's (IMO) strategy to radically reduce the...
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Adam Władziński
PeopleAdam Władziński, a PhD Candidate at Gdansk University of Technology, specializes in Biomedical Engineering with a focus on machine learning for image processing and blockchain technology. Holding a BEng and MSc in Electronics, Adam Władziński has developed a keen interest in applying advanced computational techniques to biological systems. During their master’s program, Adam Władziński explored laser spectroscopy, building a database...
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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.
PublicationThe 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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Orken Mamyrbayev Professor
People1. Education: Higher. In 2001, graduated from the Abay Almaty State University (now Abay Kazakh National Pedagogical University), in the specialty: Computer science and computerization manager. 2. Academic degree: Ph.D. in the specialty "6D070300-Information systems". The dissertation was defended in 2014 on the topic: "Kazakh soileulerin tanudyn kupmodaldy zhuyesin kuru". Under my supervision, 16 masters, 1 dissertation...
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Asymptotic Expansion Method with Respect to Small Parameter for Ternary Diffusion Models
PublicationTernary diffusion models lead to strongly coupled systems of PDEs. We choose the smallest diffusion coefficient as a small parameter in a power series expansion whose components fulfill relatively simple equations. Although this series is divergent, one can use its finite sums to derive feasible numerical approximations, e.g. finite difference methods (FDMs).
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A general isogeometric finite element formulation for rotation‐free shells with in‐plane bending of embedded fibers
PublicationThis article presents a general, nonlinear isogeometric finite element formulation for rotation-free shells with embedded fibers that captures anisotropy in stretching, shearing, twisting, and bending - both in-plane and out-of-plane. These capabilities allow for the simulation of large sheets of heterogeneous and fibrous materials either with or without matrix, such as textiles, composites, and pantographic structures. The work...
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Galerkin formulations of isogeometric shell analysis: Alleviating locking with Greville quadratures and higher-order elements
PublicationWe propose new quadrature schemes that asymptotically require only four in-plane points for Reissner–Mindlin shell elements and nine in-plane points for Kirchhoff–Love shell elements in B-spline and NURBS-based isogeometric shell analysis, independent of the polynomial degree p of the elements. The quadrature points are Greville abscissae associated with pth-order B-spline basis functions whose continuities depend on the specific...
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Low-Cost Surrogate Modeling of Miniaturized Microwave Components Using Nested Kriging
PublicationIn the paper, a recently reported nested kriging methodology is employed for modeling of miniaturized microwave components. The approach is based on identifying the parameter space region that contains high-quality designs, and, subsequently, rendering the surrogate in this subset. The results obtained for a miniaturized unequal-power-split rat-race coupler and a compact three-section impedance transformer demonstrate reliability...
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Numerical solution of threshold problems in epidemics and population dynamics
PublicationA new algorithm is proposed for the numerical solution of threshold problems in epidemics and population dynamics. These problems are modeled by the delay-differential equations, where the delay function is unknown and has to be determined from the threshold conditions. The new algorithm is based on embedded pair of continuous Runge–Kutta method of order p = 4 and discrete Runge–Kutta method of order q = 3 which is used for the...
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A Multi-Fidelity Surrogate-Model-Assisted Evolutionary Algorithm for Computationally Expensive Optimization Problems
PublicationIntegrating data-driven surrogate models and simulation models of different accuracies (or fideli-ties) in a single algorithm to address computationally expensive global optimization problems has recently attracted considerable attention. However, handling discrepancies between simulation models with multiple fidelities in global optimization is a major challenge. To address it, the two major contributions of this paper include:...
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Numerical investigation of multiphase blood flow coupled with lumped parameter model of outflow
PublicationPurpose The purpose of this paper is the application of the computational fluid dynamics model simulating the blood flow within the aorta of an eight-year-old patient with Coarctation of Aorta. Design/methodology/approach The numerical model, based on commercial code ANSYS Fluent, was built using the multifluid Euler–Euler approach with the interaction between the phases described by the kinetic theory of granular flow (KTGF). Findings A...
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Mariusz Figurski prof. dr hab. inż.
PeopleMariusz Józef Figurski (born 27 April 1964 in Łasinie, Poland) - Polish geodesist, professor of technical sciences, professor at the Gdańsk University of Technology. Early life and education He passed the matriculation examination in 1983 after he had finished Jan III Sobieski High school in Grudziądz. He graduated the Military University of Technology on an individual mode at the Faculty of Electromechanics and Civil Engineering...
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Personalized prediction of the secondary oocytes number after ovarian stimulation: A machine learning model based on clinical and genetic data
PublicationControlled ovarian stimulation is tailored to the patient based on clinical parameters but estimating the number of retrieved metaphase II (MII) oocytes is a challenge. Here, we have developed a model that takes advantage of the patient’s genetic and clinical characteristics simultaneously for predicting the stimulation outcome. Sequence variants in reproduction-related genes identified by next-generation sequencing were matched...
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Generalization of Phylogenetic Matching Metrics with Experimental Tests of Practical Advantages
PublicationThe ability to quantify a dissimilarity of different phylogenetic trees is required in various types of phylogenetic studies, for example, such metrics are used to assess the quality of phylogeny construction methods and to define optimization criteria in supertree building algorithms. In this article, starting from the already described concept of matching metrics, we define three new metrics for rooted phylogenetic trees. One...
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A selectively reduced degree basis for efficient mixed nonlinear isogeometric beam formulations with extensible directors
PublicationThe effect of higher order continuity in the solution field by using NURBS basis function in isogeometric analysis (IGA) is investigated for an efficient mixed finite element formulation for elastostatic beams. It is based on the Hu–Washizu variational principle considering geometrical and material nonlinearities. Here we present a reduced degree of basis functions for the additional fields of the stress resultants and strains...
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Active Kriging-based conjugate first-order reliability method for highly efficient structural reliability analysis using resample strategy
PublicationEfficient structural reliability analysis method is crucial to solving reliability analysis of complex structural problems. High-computational cost and low-failure probability problems greatly limit the efficiency in structural reliability analysis problems, causing the safety and reliability of the structure to be questioned. In this work, a highly efficient structural reliability analysis method coupling active Kriging algorithm...
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Molecular modeling and evaluation of novel dibenzopyrrole derivatives as telomerase inhibitors and potential drug for cancer therapy
PublicationDuring previous years, many studies on synthesis, as well as on anti-tumor, anti-inflammatory and anti-bacterial activities of the pyrazole derivatives have been described. Certain pyrazole derivatives exhibit important pharmacological activities and have proved to be useful template in drug research. Considering importance of pyrazole template, in current work the series of novel inhibitors were designed by replacing central...
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Nonlinear material identification of heterogeneous isogeometric Kirchhoff–Love shells
PublicationThis work presents a Finite Element Model Updating inverse methodology for reconstructing heterogeneous materialdistributions based on an efficient isogeometric shell formulation. It uses nonlinear hyperelastic material models suitable fordescribing incompressible material behavior as well as initially curved shells. The material distribution is discretized by bilinearelements such that the nodal values...
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Modelling hydraulic and capillary-driven two-phase fluid flow in unsaturated concretes at the meso-scale with a unique coupled DEM-CFD technique
PublicationThe goal of the research was to demonstrate the impact of thin porous interfacial transition zones (ITZs) between aggregates and cement matrix on fluid flow in unsaturated concrete caused by hydraulic/capillary pressure. To demonstrate this impact, a novel coupled approach to simulate the two-phase (water and moist air) flow of hydraulically and capillary-driven fluid in unsaturated concrete was developed. By merging the discrete...
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Paweł Możejko dr hab.
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Computational Intelligence - 2023
e-Learning CoursesWidening the students knowledge about the selected methods of artificial intelligence
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Computational Intelligence 2022
e-Learning CoursesWidening the students knowledge about the selected methods of artificial intelligence
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Wiktoria Wojnicz dr hab. inż.
PeopleDSc in Mechanics (in the field of Biomechanics) - Lodz Univeristy of Technology, 2019 PhD in Mechanics (in the field of Biomechanics) - Lodz Univeristy of Technology, 2009 (with distinction) List of papers (2009 - ) Wojnicz W., Wittbrodt E., Analysis of muscles' behaviour. Part I. The computational model of muscle. Acta of Bioengineering and Biomechanics, Vol. 11, No.4, 2009, p. 15-21 Wojnicz W., Wittbrodt E., Analysis of...
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Computational Intelligence - sem. 2022/23
e-Learning CoursesWidening the students knowledge about the selected methods of artificial intelligence
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Computational Intelligence - 2023/2024 sem.
e-Learning CoursesWidening the students knowledge about the selected methods of artificial intelligence
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Computational Intelligence - sem. 2023/2024
e-Learning CoursesWidening the students knowledge about the selected methods of artificial intelligence
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Dynamic GPU power capping with online performance tracing for energy efficient GPU computing using DEPO tool
PublicationGPU accelerators have become essential to the recent advance in computational power of high- performance computing (HPC) systems. Current HPC systems’ reaching an approximately 20–30 mega-watt power demand has resulted in increasing CO2 emissions, energy costs and necessitate increasingly complex cooling systems. This is a very real challenge. To address this, new mechanisms of software power control could be employed. In this...
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Prediction of ship resistance with the use of Full-scale CFD simulations
PublicationIn recent years, the IMO has introduced new regulations to reduce the negative impact of ships on the natural environment. A particularly important step forcing technological innovations is the increasing requirement of ship energy efficiency. It is expressed by the Energy Efficiency Design Index (EEDI). Another important step towards green shipping is rising the required quality of fuel used for propulsion, so called Tier limits....
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[NF] Physics research methods. Part II.
e-Learning CoursesKurs realizowany wspólnie dla doktorantów szkoły doktorskiej i studiów doktoranckich The course is conducted jointly for PhD students of the doctoral school and doctoral studies Franco Bagnoli, University of Florence, Italy - "Thermodynamics, Statistical Mechanics, and Kinetic Gas Theory with a computational perspective. https://enauczanie.pg.edu.pl/moodle/course/view.php?id=5259 Course type: lecture Total hours of training...
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Numerical methods in heat and fluid flow, PG_00057408
e-Learning CoursesReiteration of information on thermodynamic cycles and extension of information on their modelling using commercial software tools. Presentation of balances, constitutive equations, how to set up conditions in CFD type codes. Equipment regulation and control in the context of heat exchangers.Presentation of the computational capabilities of the CFD calculation code ANSYS Fluent. Mass, momentum and energy balances in 0D and 3D terms.Analysis...
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Stochastic intervals for the family of quadratic maps
Open Research DataNumerical analysis of chaotic dynamics is a challenging task. The one-parameter families of logistic maps and closely related quadratic maps f_a(x)=a-x^2 are well-known examples of such dynamical systems. Determining parameter values that yield stochastic-like dynamics is especially difficult, because although this set has positive Lebesgue measure,...