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Search results for: MOLECULAR GRAPHICS
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JOURNAL OF MOLECULAR GRAPHICS & MODELLING
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Molecular dynamics-based model of VEGF-A and its heparin interactions
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Long range molecular dynamics study of interactions of the eukaryotic glucosamine-6-phosphate synthase with fructose-6-phosphate and UDP-GlcNAc
PublicationGlucosamine-6-phosphate synthase (EC 2.6.1.16) is responsible for catalysis of the first and practically irreversible step in hexosamine metabolism. The final product of this pathway, uridine 5 diphospho Nacetyl- d-glucosamine (UDP-GlcNAc), is an essential substrate for assembly of bacterial and fungal cell walls. Moreover, the enzyme is involved in phenomenon of hexosamine induced insulin resistance in type II diabetes, which...
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Visualizing spatially decomposed intermolecular correlations in the infrared spectra of aprotic liquids
PublicationInfrared (IR) spectroscopy is commonly used to study intermolecular interactions in the liquid phase, including solvation phenomena. On the other hand, ab initio molecular dynamics (AIMD) simulations offer the possibility to obtain IR spectra from first principles. Surpassing the experiment, AIMD simulations can deliver additional information on the spatial intermolecular correlations underlying the IR spectrum of the liquid. Although...
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Modeling protein structures with the coarse-grained UNRES force field in the CASP14 experiment
PublicationThe UNited RESidue (UNRES) force field was tested in the 14th Community Wide Experiment on the Critical Assessment of Techniques for Protein Structure Prediction (CASP14), in which larger oligomeric and multimeric targets were present compared to previous editions. Three prediction modes were tested (i) ab initio (the UNRES group), (ii) contact-assisted (the UNRES- contact group), and (iii) template-assisted (the UNRES-template...
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Evaluation of the scale-consistent UNRES force field in template-free prediction of protein structures in the CASP13 experiment
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Use of the UNRES force field in template-assisted prediction of protein structures and the refinement of server models: Test with CASP12 targets
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Ensemble fits of restrained peptides’ conformational equilibria to NMR data. Dependence on force fields: AMBER/8 ff03 versus ECEPP/3
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Atmospheric degradation mechanism of anthracene initiated by OH•: A DFT prediction
PublicationDensity functional theory (DFT) calculations at the M06-2X/def2-TZVP level have been employed to investigate the atmospheric oxidation mechanism of anthracene (ANT) initiated by HO•. Direct hydrogen atom abstraction from the ANT using HO• takes place hardly at ambient conditions while the addition of HO• to the C1, C2, and C4 sites are thermodynamically and kinetically more advantageous. The addition reactions are controlled by...
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Simplified AutoDock force field for hydrated binding sites
Publicationhas been extracted from the Protein Data Bank and used to test and recalibrate AutoDock force field. Since for some binding sites water molecules are crucial for bridging the receptor-ligand interactions, they have to be included in the analysis. To simplify the process of incorporating water molecules into the binding sites and make it less ambiguous, new simple water model was created. After recalibration of the force field on...
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Advanced Potential Energy Surfaces for Molecular Simulation
PublicationAdvanced 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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Mirosław Andrusiewicz prof. dr hab. n. med. i n. o zdr.
PeopleDiplomas, degrees conferred in specific areas ̶ Post-doctoral degree in medical sciences (doctor habilitated) (discipline: medical biology) December 4, 2017; Title of academic achievement: "Analysis of selected genes involved in the control of pathological changes in cells derived from internal female reproductive organs"; Poznan University of Medical Sciences, Faculty of Medicine II; re-viewers: Prof. Katarzyna Ziemnicka,...
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How to render FDTD computations more effective using agraphics accelerator.
PublicationGraphics processing units (GPUs) for years have been dedicated mostly to real time rendering. Recently leading GPU manufactures have extended their research area and decided to support also graphics computing. In this paper, we describe an impact of new GPU features on development process of an efficient finite difference time domain (FDTD) implementation.
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Mulimedia manuals for descriptive geometry and engineering graphics
PublicationThe article discusses issues connected with ICT (Information and Communication Technologies) implementation in Descriptive Geometry and Engineering Graphics Education. The presentation of the issues is supported by the author's multimedia manuals made in Multimedia Flash MX technology and published on the Gdańsk University of Technology net.
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Generation of large finite-element matrices on multiple graphics processors
PublicationThis paper presents techniques for generating very large finite-element matrices on a multicore workstation equipped with several graphics processing units (GPUs). To overcome the low memory size limitation of the GPUs, and at the same time to accelerate the generation process, we propose to generate the large sparse linear systems arising in finite-element analysis in an iterative manner on several GPUs and to use the graphics...
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High performance filtering for big datasets from Airborne Laser Scanning with CUDA technology
PublicationThere are many studies on the problems of processing big datasets provided by Airborne Laser Scanning (ALS). The processing of point clouds is often executed in stages or on the fragments of the measurement set. Therefore, solutions that enable the processing of the entire cloud at the same time in a simple, fast, efficient way are the subject of many researches. In this paper, authors propose to use General-Purpose computation...
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Active and Dynamic Graphical Code for Object Identification in Healthcare
PublicationA new approach for item marking using two dimensional discrete graphics markers. Proposed solution allow o change the code rapidly, upon request and in the case of thermal markers make the code invisible for unauthorized observers. Connecting the proposed codes with wearable multmedial platform such as eGlasses can create new possibilities in human-environment interaction.
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Krylov Space Iterative Solvers on Graphics Processing Units
PublicationCUDA architecture was introduced by Nvidia three years ago and since then there have been many promising publications demonstrating a huge potential of Graphics Processing Units (GPUs) in scientific computations. In this paper, we investigate the performance of iterative methods such as cg, minres, gmres, bicg that may be used to solve large sparse real and complex systems of equations arising in computational electromagnetics.
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GPU-accelerated finite element method
PublicationIn this paper the results of the acceleration of computations involved in analysing electromagnetic problems by means of the finite element method (FEM), obtained with graphics processors (GPU), are presented. A 4.7-fold acceleration was achieved thanks to the massive parallelization of the most time-consuming steps of FEM, namely finite-element matrix-generation and the solution of a sparse system of linear equations with the...
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A Task-Scheduling Approach for Efficient Sparse Symmetric Matrix-Vector Multiplication on a GPU
PublicationIn this paper, a task-scheduling approach to efficiently calculating sparse symmetric matrix-vector products and designed to run on Graphics Processing Units (GPUs) is presented. The main premise is that, for many sparse symmetric matrices occurring in common applications, it is possible to obtain significant reductions in memory usage and improvements in performance when the matrix is prepared in certain ways prior to computation....
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OpenGL accelerated method of the material matrix generation for FDTD simulations
PublicationThis paper presents the accelerated technique of the material matrix generation from CAD models utilized by the finite-difference time-domain (FDTD) simulators. To achieve high performance of these computations, the parallel-processing power of a graphics processing unit was employed with the use of the OpenGL library. The method was integrated with the developed FDTD solver, providing approximately five-fold speedup of the material...
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Stereoscopy in Graphics APIs for CAVE Applications
PublicationThe paper compares the advantages and disadvantages of a variety of Graphics Application Programming Interfaces (APIs) from the perspective of obtaining stereoscopy in applications written for a CAVE virtual reality environment. A number of problems have been diagnosed and an attempt has been made to solve them using OpenGL, DirectX 11 and 12, Vulkan, as well as the Unity Engine which can internally use DirectX, OpenGL and Vulkan,...
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Communication and Load Balancing Optimization for Finite Element Electromagnetic Simulations Using Multi-GPU Workstation
PublicationThis paper considers a method for accelerating finite-element simulations of electromagnetic problems on a workstation using graphics processing units (GPUs). The focus is on finite-element formulations using higher order elements and tetrahedral meshes that lead to sparse matrices too large to be dealt with on a typical workstation using direct methods. We discuss the problem of rapid matrix generation and assembly, as well as...
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Hardware accelerated thin client for virtual reality applications
PublicationThin client applications often make minimal use of hardware available at the client side. This article focuses on the problem of creating portable thin client application for virtual reality applications, which allows use of client graphics hardware to aid rendering process. Some already available potential solutions are presented and entirely new protocol for client-server communication is presented to allow fast and reliable...
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GPU Acceleration of Multilevel Solvers for Analysis of Microwave Components With Finite Element Method
PublicationThe letter discusses a fast implementation of the conjugate gradient iterative method with ${rm E}$-field multilevel preconditioner applied to solving real symmetric and sparse systems obtained with vector finite element method. In order to accelerate computations, a graphics processing unit (GPU) was used and significant speed-up (2.61 fold) was achieved comparing to a central processing unit (CPU) based approach. These results...
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Application of Survey Simulator for Museums
Publication“Virtual Museum” is currently a very popular form of presenting museums’ collections of artefacts as well as an approach to archaeological research [1], [2], [3]. The term “virtual” can be understood in many ways – from a simple collection of on-line photographs, through multidirectional viewable panorama pictures, to complete interactive models of the real world, including 3-dimensional (3D) geometry, physical properties and many...
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Blended Learning Model for Computer Techniques for Students of Architecture
PublicationAbstract: The article summarizes two-year experience of implementing hybrid formula for teaching Computer Techniques at the Faculty of Architecture at the Gdansk University of Technology. Original educational e-materials, consisting of video clips, text and graphics instructions, as well as links to online resources are embedded in the university e-learning educational platform. The author discusses technical constraints associated...
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Jacobi and gauss-seidel preconditioned complex conjugate gradient method with GPU acceleration for finite element method
PublicationIn this paper two implementations of iterative solvers for solving complex symmetric and sparse systems resulting from finite element method applied to wave equation are discussed. The problem under investigation is a dielectric resonator antenna (DRA) discretized by FEM with vector elements of the second order (LT/QN). The solvers use the preconditioned conjugate gradient (pcg) method implemented on Graphics Processing Unit (GPU)...
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Finite element matrix generation on a GPU
PublicationThis paper presents an efficient technique for fast generation of sparse systems of linear equations arising in computational electromagnetics in a finite element method using higher order elements. The proposed approach employs a graphics processing unit (GPU) for both numerical integration and matrix assembly. The performance results obtained on a test platform consisting of a Fermi GPU (1x Tesla C2075) and a CPU (2x twelve-core...
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GPU based implementation of Temperature-Vegetation Dryness Index for AVHRR3 Satellite Data
PublicationPaper presents an implementation of TVDI (Temperature-Vegetation-Dryness Index) algorithm on GPU (Graphics Processing Unit). Calculation of this index is based on LST (Land Surface Temperature) and NDVI (Normalized Difference Vegetation Index). Discussed results are based on multi-spectral imagery retrieved from AVHRR3 sensors for area of Poland. All phases of TVDI implementation on GPU are modified in respect to CUDA platform....
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Implementation of TVDI calculation for coastal zone
PublicationPaper will show an implementation of TVDI (Temperature-Vegetation-Dryness Index) algorithm on GPU (Graphics Processing Unit). Calculation of this index is based on LST (Land Surface Temperature) and NDVI (Normalized Difference Vegetation Index). Discussed results are based on multi-spectral imagery retrieved from AVHRR3 sensors for area of Poland, especially from region of Gdańsk coastal zone. All phases of TVDI implementation...
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Detection and segmentation of moving vehicles and trains using Gaussian mixtures, shadow detection and morphological processing
PublicationSolution presented in this paper combines background modelling, shadow detection and morphological and temporal processing into one system responsible for detection and segmentation of moving objects recorded with a static camera. Vehicles and trains are detected based on their pixellevel difference from the continually updated background model utilizing a Gaussian mixture calculated separately for every pixel. The shadow detection...
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Study on 19th-century cast iron columns from the former financial office building in Kwidzyn
PublicationThe article presents the results for cast iron columns used as floor supports in the former financial office building in Kwidzyn (Poland).The stocktaking drawings provided the general and detailed data about the 19th century designer’s decisions. During the research, architectural and structural analysis was carried out. The graphics were used as a starting material for preparing 3D calculation models. The FEM-based numerical simulations...
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Optimizing the computation of a parallel 3D finite difference algorithm for graphics processing units
PublicationThis paper explores the possibilities of using a graphics processing unit for complex 3D finite difference computation via MUSTA‐FORCE and WENO algorithms. We propose a novel algorithm based on the new properties of CUDA surface memory optimized for 2D spatial locality and compare it with 3D stencil computations carried out via shared memory, which is currently considered to be the best approach. A case study was performed for...
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GPU-Accelerated 3D Mesh Deformation for Optimization Based on the Finite Element Method
PublicationThis paper discusses a strategy for speeding up the mesh deformation process in the design-byoptimization of high-frequency components involving electromagnetic field simulations using the 3D finite element method (FEM). The mesh deformation is assumed to be described by a linear elasticity model of a rigid body; therefore, each time the shape of the device is changed, an auxiliary elasticity finite-element problem must be solved....
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GPU-Accelerated LOBPCG Method with Inexact Null-Space Filtering for Solving Generalized Eigenvalue Problems in Computational Electromagnetics Analysis with Higher-Order FEM
PublicationThis paper presents a GPU-accelerated implementation of the Locally Optimal Block Preconditioned Conjugate Gradient (LOBPCG) method with an inexact nullspace filtering approach to find eigenvalues in electromagnetics analysis with higherorder FEM. The performance of the proposed approach is verified using the Kepler (Tesla K40c) graphics accelerator, and is compared to the performance of the implementation based on functions from...
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Three-dimensional Web Geographic Information System using web-based technologies
PublicationWeb-based Geographic Information Systems offer a way of delivering geographic information to devices with small computational power, such as smartphones. In recent years, the rapid development of the Web Graphics Library (WebGL) made it possible to create rich interactive applications running inside a web browser and displaying three-dimensional objects using hardware acceleration. This paper presents a three-dimensional Web-GIS...
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Parallel implementation of the DGF-FDTD method on GPU Using the CUDA technology
PublicationThe discrete Green's function (DGF) formulation of the finite-difference time-domain method (FDTD) is accelerated on a graphics processing unit (GPU) by means of the Compute Unified Device Architecture (CUDA) technology. In the developed implementation of the DGF-FDTD method, a new analytic expression for dyadic DGF derived based on scalar DGF is employed in computations. The DGF-FDTD method on GPU returns solutions that are compatible...
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Acceleration of the DGF-FDTD method on GPU using the CUDA technology
PublicationWe present a parallel implementation of the discrete Green's function formulation of the finite-difference time-domain (DGF-FDTD) method on a graphics processing unit (GPU). The compute unified device architecture (CUDA) parallel computing platform is applied in the developed implementation. For the sake of example, arrays of Yagi-Uda antennas were simulated with the use of DGF-FDTD on GPU. The efficiency of parallel computations...
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Tuning matrix-vector multiplication on GPU
PublicationA matrix times vector multiplication (matvec) is a cornerstone operation in iterative methods of solving large sparse systems of equations such as the conjugate gradients method (cg), the minimal residual method (minres), the generalized residual method (gmres) and exerts an influence on overall performance of those methods. An implementation of matvec is particularly demanding when one executes computations on a GPU (Graphics...
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Implementation of FDTD-Compatible Green's Function on Graphics Processing Unit
PublicationIn this letter, implementation of the finite-difference time domain (FDTD)-compatible Green's function on a graphics processing unit (GPU) is presented. Recently, closed-form expression for this discrete Green's function (DGF) was derived, which facilitates its applications in the FDTD simulations of radiation and scattering problems. Unfortunately, implementation of the new DGF formula in software requires a multiple precision...
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Quality of Cryptocurrency Mining on Previous Generation NVIDIA GTX GPUs
PublicationCurrently, there is a lot of previous generation NVIDIA GTX graphical processing units (GPUs) available on the market, which were ousted from by next-gen RTX units. Due to this fact, numerous fully-operational devices remain underused, which are available at an affordable price. First, this paper presents an analysis of the cryptocurrency market. Next, in this context, the results of research on the performance of NVIDIA graphics...
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Multi Queue Approach for Network Services Implemented for Multi Core CPUs
PublicationMultiple core processors have already became the dominant design for general purpose CPUs. Incarnations of this technology are present in solutions dedicated to such areas like computer graphics, signal processing and also computer networking. Since the key functionality of network core components is fast package servicing, multicore technology, due to multi tasking ability, seems useful to support packet processing. Dedicated...
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Designing Emergency-Medical-Service Helicopter Interiors Using Virtual Manikins
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Accuracy, Memory and Speed Strategies in GPU-based Finite-Element Matrix-Generation
PublicationThis paper presents strategies on how to optimize GPU-based finite-element matrix-generation that occurs in the finite-element method (FEM) using higher order curvilinear elements. The goal of the optimization is to increase the speed of evaluation and assembly of large finite-element matrices on a single GPU (Graphics Processing Unit) while maintaining the accuracy of numerical integration at the desired level. For this reason,...
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Study on AR Application Efficiency of Selected iOS and Android OS Mobile Devices
PublicationCurrently, the number of scenarios for using AR (Augmented Reality) tools grows every year. Yet, there are still some open performance issues associated with this technology, related with the efficiency of the mobile device itself, including build-in components or the operation system. The purpose of this study was to investigate available augmented reality engines for mobile platforms. First, a review of current graphics and AR...
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A memory efficient and fast sparse matrix vector product on a Gpu
PublicationThis paper proposes a new sparse matrix storage format which allows an efficient implementation of a sparse matrix vector product on a Fermi Graphics Processing Unit (GPU). Unlike previous formats it has both low memory footprint and good throughput. The new format, which we call Sliced ELLR-T has been designed specifically for accelerating the iterative solution of a large sparse and complex-valued system of linear equations arising...
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Chat GPT Wrote It: What HCI Educators Can Learn from their Students?
PublicationRecently students, teachers, and researchers equally have become impressed by Generative AI (GenAI) tools, with ChatGPT at the top. However, numerous concerns about the GenAI-related threats to academic integrity and the validity of learning outcomes are emerging. This problem is also vivid in Human-Computer Interaction (HCI) education since students can use GenAI tools to rapidly generate ideas, user interface templates, screen...
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Implementation of FDTD-compatible Green's function on heterogeneous CPU-GPU parallel processing system
PublicationThis paper presents an implementation of the FDTD-compatible Green's function on a heterogeneous parallel processing system. The developed implementation simultaneously utilizes computational power of the central processing unit (CPU) and the graphics processing unit (GPU) to the computational tasks best suited to each architecture. Recently, closed-form expression for this discrete Green's function (DGF) was derived, which facilitates...
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Vector Field Editing and Periodic Orbit Extraction Using Morse Decomposition
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