Search
Filters
total: 470
Search results for: coarse graining, molecular dynamics, openmp, parallel algorithms, unres
-
Simulation of a linear pneumatic actuator with 32 mm piston diameter, 14 mm piston rod diameter and 50 mm stroke
Open Research DataThe aim of the simulation was to determine the dynamics of linear pneumatic actuators with different sizes and flow properties. The simulation used the actuator dynamics model as described in [1] and the St Venant - Wantzel's mass flow rate model. The simulation experiment was to calculate the pressure changes in both chambers of the actuator as well...
-
Simulation of a linear pneumatic actuator with 63 mm piston diameter, 25 mm piston rod diameter and 25 mm stroke
Open Research DataThe aim of the simulation was to determine the dynamics of linear pneumatic actuators with different sizes and flow properties. The simulation used the actuator dynamics model as described in [1] and the St Venant - Wantzel's mass flow rate model. The simulation experiment was to calculate the pressure changes in both chambers of the actuator as well...
-
Fast implementation of FDTD-compatible green's function on multicore processor
PublicationIn this letter, numerically efficient implementation of the finite-difference time domain (FDTD)-compatible Green's function on a multicore processor is presented. Recently, closed-form expression of this discrete Green's function (DGF) was derived, which simplifies its application in the FDTD simulations of radiation and scattering problems. Unfortunately, the new DGF expression involves binomial coefficients, whose computations...
-
DYNAMICOL Ultrafast Charge Transfer in ion atom collision investigated by Molecular Quantum Dynamics Methods
ProjectsProject realized in Faculty of Applied Physics and Mathematics according to PERG08-GA-2010-277201 agreement from 2011-02-22
-
Why do G-quadruplexes dimerize through the 5’-ends? Driving forces for G4 DNA dimerization examined in atomic detail
PublicationG-quadruplexes (G4) are secondary structures formed by guanine-rich nucleic acid sequences and shown to exist in living cells where they participate in regulation of gene expression and chromosome maintenance. G-quadruplexes with solvent-exposed guanine tetrads show the tendency to associate together through cofacial stacking, which may be important for packaging of G4-forming sequences and allows for the design of higher-order...
-
Use of ICT infrastructure for teaching HPC
PublicationIn this paper we look at modern ICT infrastructure as well as curriculum used for conducting a contemporary course on high performance computing taught over several years at the Faculty of Electronics Telecommunications and Informatics, Gdansk University of Technology, Poland. We describe the infrastructure in the context of teaching parallel programming at the cluster level using MPI, node level using OpenMP and CUDA. We present...
-
Efficient parallel implementation of crowd simulation using a hybrid CPU+GPU high performance computing system
PublicationIn the paper we present a modern efficient parallel OpenMP+CUDA implementation of crowd simulation for hybrid CPU+GPU systems and demonstrate its higher performance over CPU-only and GPU-only implementations for several problem sizes including 10 000, 50 000, 100 000, 500 000 and 1 000 000 agents. We show how performance varies for various tile sizes and what CPU–GPU load balancing settings shall be preferred for various domain...
-
Parallel Programming for Modern High Performance Computing Systems
PublicationIn view of the growing presence and popularity of multicore and manycore processors, accelerators, and coprocessors, as well as clusters using such computing devices, the development of efficient parallel applications has become a key challenge to be able to exploit the performance of such systems. This book covers the scope of parallel programming for modern high performance computing systems. It first discusses selected and...
-
Parallel multithread computing for spectroscopic analysis in optical coherence tomography
PublicationSpectroscopic Optical Coherence Tomography (SOCT) is an extension of Optical Coherence Tomography (OCT). It allows gathering spectroscopic information from individual scattering points inside the sample. It is based on time-frequency analysis of interferometric signals. Such analysis requires calculating hundreds of Fourier transforms while performing a single A-scan. Additionally, further processing of acquired spectroscopic information...
-
Identification of nonstationary processes using noncausal bidirectional lattice filtering
PublicationThe problem of off-line identification of a nonstationary autoregressive process with a time-varying order and a time-varying degree of nonstationarity is considered and solved using the parallel estimation approach. The proposed parallel estimation scheme is made up of several bidirectional (noncausal) exponentially weighted lattice algorithms with different estimation memory and order settings. It is shown that optimization of...
-
Generating optimal paths in dynamic environments using RiverFormation Dynamics algorithm
PublicationThe paper presents a comparison of four optimisation algorithms implemented for the purpose of finding the shortest path in static and dynamic environments with obstacles. Two classical graph algorithms –the Dijkstra complete algorithm and A* heuristic algorithm – were compared with metaheuristic River Formation Dynamics swarm algorithm and its newly introduced modified version. Moreover, another swarm algorithm has been compared...
-
Computer experiments with a parallel clonal selection algorithm for the graph coloring problem
PublicationArtificial immune systems (AIS) are algorithms that are based on the structure and mechanisms of the vertebrate immune system. Clonal selection is a process that allows lymphocytes to launch a quick response to known pathogens and to adapt to new, previously unencountered ones. This paper presents a parallel island model algorithm based on the clonal selection principles for solving the Graph Coloring Problem. The performance of...
-
Myelofibrosis as a result of myeloproliferative disease - Male, 71 - Tissue image [11290630017294681]
Open Research DataThis is the histopathological image of HEMATOPOIETIC AND RETICULOENDOTHELIAL SYSTEMS tissue sample obtained in Medical University Gdańsk and deposited in ZMDL-GUMED. The sample image was taken using: Pannoramic 250 3DHistech slide scanner (20x magnification) and saved to DICOM format.
-
Self-optimizing generalized adaptive notch filters - comparison of three optimization strategies
PublicationThe paper provides comparison of three different approaches to on-line tuning of generalized adaptive notch filters (GANFs) the algorithms used for identification/tracking of quasi-periodically varying dynamic systems. Tuning is needed to adjust adaptation gains, which control tracking performance of ANF algorithms, to the unknown and/or time time-varying rate of system nonstationarity. Two out ofthree compared approaches are classical...
-
On various modelling approaches to real-time visualisation of blood flow
PublicationThis paper reviews various modelling approaches to real-time visualisation of blood flow. These include classic, macroscale approach based on the momentum conservation equation together with a proper constitutive equation. Moreover, modern micro- and mesoscale approaches, such as molecular dynamics and dissipative particle dynamics, are discussed. Advantages and disadvantages of the discussed methods are highlighted with particular...
-
Parallelization of Selected Algorithms on Multi-core CPUs, a Cluster and in a Hybrid CPU+Xeon Phi Environment
PublicationIn the paper we present parallel implementations as well as execution times and speed-ups of three different algorithms run in various environments such as on a workstation with multi-core CPUs and a cluster. The parallel codes, implementing the master-slave model in C+MPI, differ in computation to communication ratios. The considered problems include: a genetic algorithm with various ratios of master processing time to communication...
-
Design of weighted PID controllers for control of the Stewart-Gough platform
PublicationStewart-Gough platform (SGP) is a popular parallel type manipulator that involves a 6 degrees of freedom (DOF) motion. In this paper, the process of mathematical modelling of SGP is presented. Two selected control algorithms that use PID controllers and weighted PID controllers are designed. Both control systems using these algorithms are implemented in MATLAB environment as well as on the actual SGP. Parameters of the controllers...
-
Parallelization of video stream algorithms in kaskada platform
PublicationThe purpose of this work is to present different techniques of video stream algorithms parallelization provided by the Kaskada platform - a novel system working in a supercomputer environment designated for multimedia streams processing. Considered parallelization methods include frame-level concurrency, multithreading and pipeline processing. Execution performance was measured on four time-consuming image recognition algorithms,...
-
Understanding the formation of metastable furan dication in collisions with ions
PublicationThis work relies on complementary theoretical and experimental studies of the processes induced by ion-furan collisions. Results of the Molecular Dynamics simulations and exploration of the energy profiles combined with coincidence mass spectrometry provide complete picture of the fragmentation of furan dication.
-
A dipole-driven path for electron and positron attachments to gas-phase uracil and pyrimidine molecules: a quantum scattering analysis
PublicationElectron and positron scattering processes in the gas-phase are analysed for uracil and pyrimidine molecules using a multichannel quantum approach at energies close to threshold. The special effects on the scattering dynamics induced by the large dipole moments in both molecules on the spatial features of the continuum leptonic wavefunctions are here linked to the possible bound states of the Rydberg-like molecular anions or ‘positroned’...
-
Parallelization of large vector similarity computations in a hybrid CPU+GPU environment
PublicationThe paper presents design, implementation and tuning of a hybrid parallel OpenMP+CUDA code for computation of similarity between pairs of a large number of multidimensional vectors. The problem has a wide range of applications, and consequently its optimization is of high importance, especially on currently widespread hybrid CPU+GPU systems targeted in the paper. The following are presented and tested for computation of all vector...
-
Genetic Positioning of Fire Stations Utilizing Grid-computing Platform
PublicationA chapter presents a model for determining near-optimal locations of fire stations based on topography of a given area and location of forests, rivers, lakes and other elements of the site. The model is based on principals of genetic algorithms and utilizes the power of the grid to distribute and execute in parallel most performance-demanding computations involved in the algorithm.
-
Effective configuration of a double triad planar parallel manipulator for precise positioning of heavy details during their assembling process
PublicationIn the paper, dynamics analysis of a parallel manipulator is presented. It is an atypical manipulator, devoted to help in assembling of heavy industrial constructions. Few atypical properties are required: small workspace; slow velocities; high loads. Initially, a short discussion about definition of the parallel manipulators is presented, as well as the sketch of the proposed structure. In parallel, some definitions, assumptions...
-
Structure-based design and evaluation of novel N-phenyl-1H-indol-2-amine derivatives for fat mass and obesity-associated (FTO) protein inhibition
PublicationFat mass and obesity-associated (FTO) protein contributes to non-syndromic human obesity which refers to excessive fat accumulation in human body and results in health risk. FTO protein has become a promising target for anti-obesity medicines as there is an immense need for the rational design of potent inhibitors to treat obesity. In our study, a new scaffold N-phenyl-1H-indol-2-amine was selected as a base for FTO protein inhibitors...
-
Mapping the Structural and Dynamic Determinants of pH-Sensitive Heparin Binding to Granulocyte Macrophage Colony Stimulating Factor
PublicationGranulocyte macrophage colony stimulating factor (GMCSF) is an immunomodulatory cytokine that is harnessed as a therapeutic. GMCSF is known to interact with other clinically important molecules, such as heparin, suggesting that endogenous and administered GMCSF has the potential to modulate orthogonal treatment outcomes. Thus, molecular level characterization of GMCSF and its interactions with biologically active compounds is critical...
-
Early Stages of RNA-Mediated Conversion of Human Prions
PublicationPrion diseases are characterized by the conversion of prion proteins from a PrPC fold into a disease-causing PrPSC form that is self-replicating. A possible agent to trigger this conversion is polyadenosine RNA, but both mechanism and pathways of the conversion are poorly understood. Using coarse-grained molecular dynamic simulations we study the time evolution of PrPC over 600 μs. We find that both the D178N mutation and interacting...
-
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,...
-
Unusual divergence of magnetoacoustic beams
PublicationTwo-dimensional magnetosonic beams directed along a line forming a constant angle h with the equilibrium straight magnetic field are considered. Perturbations in a plasma are described by the system of ideal magnetohydrodynamic equations. The dynamics of perturbations in a beam are different in the cases of fast and slow modes, and it is determined by h and equilibrium parameters of a plasma. In particular, a beam divergence may...
-
MERPSYS: An environment for simulation of parallel application execution on large scale HPC systems
PublicationIn this paper we present a new environment called MERPSYS that allows simulation of parallel application execution time on cluster-based systems. The environment offers a modeling application using the Java language extended with methods representing message passing type communication routines. It also offers a graphical interface for building a system model that incorporates various hardware components such as CPUs, GPUs, interconnects...
-
Recognition of hazardous acoustic events employing parallel processing on a supercomputing cluster . Rozpoznawanie niebezpiecznych zdarzeń dźwiękowych z wykorzystaniem równoległego przetwarzania na klastrze superkomputerowym
PublicationA method for automatic recognition of hazardous acoustic events operating on a super computing cluster is introduced. The methods employed for detecting and classifying the acoustic events are outlined. The evaluation of the recognition engine is provided: both on the training set and using real-life signals. The algorithms yield sufficient performance in practical conditions to be employed in security surveillance systems. The...
-
A first-principles study of electron attachment to the fully hydrated bromonucleobases
PublicationDegradation mechanism of four brominated nucleobases (BrX), potential DNA radiosensitizers, is studied in explicit water solution, using ab initio molecular dynamics. Several fs long dynamics is needed to localize an electron on the nucleobase. Produced by electron attachment BrX anion radical degrades through the bromide anion abstraction, barrier-free (purines) or with low barrier (pyrimidines), to a reactive nucleobase radical....
-
Keep It Flexible: Driving Macromolecular Rotary Motions in Atomistic Simulations with GROMACS
PublicationWe describe a versatile method to enforce the rotation of subsets of atoms, e.g., a protein subunit, in molecular dynamics (MD) simulations. In particular, we introduce a “flexible axis” technique that allows realistic flexible adaptions of both the rotary subunit as well as the local rotation axis during the simulation. A variety of useful rotation potentials were implemented for the GROMACS 4.5 MD package. Application to the...
-
Swarm Algorithms in Modern Engineering Optimization Problems
PublicationComplexity of today engineering problems is constantly increasing. Scientists no longer are facing issues, for which simple, mathematical programming methods are sufficient. Issues like autonomic vehicle navigation or classification are considered to be challenging, and although there exist valid means to solve them, in some cases there still is some place for improvement. With emergence of a new type of optimization techniques...
-
Computational methods for calculation of binding free energy for ligand-receptor complexes
PublicationAccurate description of the molecular complexes energetic influence is required for understanding of many biological functions carried out by proteins. Therefore, estimation of binding free energy for ligand-receptor complexes is of highest importance for structure-based ligand design and drug discovery approaches.Experimental methods of determination of difference in Gibbs'es free energy have many limitations. Thus, computational...
-
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...
-
Design of control algorithms for mobile robots in an environment with static and dynamic obstacles
PublicationThis article proposes the construction of autonomous mobile robots and designing of obstacle avoidance algorithms for them. Nowadays, mobile robots are gaining more and more popularity on the customer as well as industrial market, for example as automatic vacuum cleaners or lawnmowers. Obstacle avoidance algorithms play an important role in performance of this types of robots. The proposed algorithms were designed for builds with...
-
Effect of Ion and Binding Site on the Conformation of Chosen Glycosaminoglycans at the Albumin Surface
PublicationAlbumin is one of the major components of synovial fluid. Due to its negative surface charge, it plays an essential role in many physiological processes, including the ability to form molecular complexes. In addition, glycosaminoglycans such as hyaluronic acid and chondroitin sulfate are crucial components of synovial fluid involved in the boundary lubrication regime. This study presents the influence of Na+, Mg2+ and Ca2+ ions...
-
Properties of water in the region between a tubulin dimer and a single motor head of kinesin
PublicationA kinesin is a molecular motor that can perform movement on a microtubule track in a stepping-like manner. This motion is connected with processes of association and dissociation of kinesin and tubulin. Water is an important participant in these kinds of molecular interactions. This is why we have decided to investigate the dynamical and structural properties of water in the region between the kinesin catalytic domain and the tubulin...
-
Studies of the Interaction Dynamics in Albumin-Chondroitin Sulfate Systems by Recurrence Method
PublicationThe physicochemical basis of lubrication of articular cartilage is still not fully understood. However, the synergy between components of the synovial fluid can be a crucial factor that could explain this phenomenon. This work presents a nonlinear data analysis technique named the recurrence method, applied to the system involving two components of synovial fluid: albumin and chondroitin sulfate (CS) immersed in a water environment....
-
Adaptive Personal Tuning of Sound in Mobile Computers
PublicationAn integrated methodology for enhancing audio quality in mobile computers is presented. The key features are adaptation of the characteristics of their acoustic track to changing acoustic conditions of the environment and to users’ individual preferences. Signal processing algorithms are introduced that concern: linearization of frequency response, dialogue intelligibility enhancement, and dynamics processing tuned up to the users’...
-
Computational Study of Molecular Interactions in ZnCl2(urea)2 Crystals as Precursors for Deep Eutectic Solvents
PublicationDeep eutectic solvents (DESs) are now enjoying an increased scientific interest due to their interesting properties and growing range of possible applications. Computational methods are at the forefront of deciphering their structure and dynamics. Type IV DESs, composed of metal chloride and a hydrogen bond donor, are among the less studied systems when it comes to their understanding at a molecular level. An important example...
-
Decoupled Kalman filter based identification of time-varying FIR systems
PublicationWhen system parameters vary at a fast rate, identification schemes based on model-free local estimation approaches do not yield satisfactory results. In cases like this, more sophisticated parameter tracking procedures must be used, based on explicit models of parameter variation (often referred to as hypermodels), either deterministic or stochastic. Kalman filter trackers, which belong to the second category, are seldom used in...
-
Brownian Motion in Optical Tweezers, a Comparison between MD Simulations and Experimental Data in the Ballistic Regime
PublicationThe four most popular water models in molecular dynamics were studied in large-scale simulations of Brownian motion of colloidal particles in optical tweezers and then compared with experimental measurements in the same time scale. We present the most direct comparison of colloidal polystyrene particle diffusion in molecular dynamics simulations and experimental data on the same time scales in the ballistic regime. The four most...
-
Self-Association of Amphotericin B: Spontaneous Formation of Molecular Structures Responsible for the Toxic Side Effects of the Antibiotic
PublicationAmphotericin B (AmB) is a lifesaving antibiotic used to treat deep-seated mycotic infections. Both the pharmaceutical activity and highly toxic side effects of the drug rely on its interaction with biomembranes, which is governed by the molecular organization of AmB. In the present work we present detailed analysis of self-assembly of AmB molecules in different environments, interesting from the physiological standpoint, based...
-
The ONETEP linear-scaling density functional theory program
PublicationWe present an overview of the ONETEP program for linear-scaling density functional theory (DFT) calculations with large basis set (planewave) accuracy on parallel computers. The DFT energy is computed from the density matrix, which is constructed from spatially localized orbitals we call Non-orthogonal Generalized Wannier Functions (NGWFs), expressed in terms of periodic sinc (psinc) functions. During the calculation, both the...
-
NVRAM as Main Storage of Parallel File System
PublicationModern cluster environments' main trouble used to be lack of computational power provided by CPUs and GPUs, but recently they suffer more and more from insufficient performance of input and output operations. Apart from better network infrastructure and more sophisticated processing algorithms, a lot of solutions base on emerging memory technologies. This paper presents evaluation of using non-volatile random-access memory as a...
-
Molecular basis and potential activity of HIV-1 reverse transcriptase toward trimethylamine-based compounds
PublicationReverse transcriptase (RT) inhibitors are currently used to treat human immunodeficiency virus (HIV)-1 infections. In this work, novel triethylamine derivatives were designed and studied by rigid and flexible docking and molecular dynamics (MD) approaches. An apo form of HIV-1 RT was also studied by MD simulation to analyze comparative response of protein in ligand-bound and ligand-unbound forms. Among newly designed HIV-1 RT inhibitors,...
-
New Approach to Noncasual Identification of Nonstationary Stochastic FIR Systems Subject to Both Smooth and Abrupt Parameter Changes
PublicationIn this technical note, we consider the problem of finite-interval parameter smoothing for a class of nonstationary linear stochastic systems subject to both smooth and abrupt parameter changes. The proposed parallel estimation scheme combines the estimates yielded by several exponentially weighted basis function algorithms. The resulting smoother automatically adjusts its smoothing bandwidth to the type and rate of nonstationarity...
-
Fractional Calculus Evaluation of Hyaluronic Acid Crosslinking in a Nanoscopic Part of Articular Cartilage Model System
PublicationThis work presents a study of the mechanism of physical crosslinking of hyaluronic acid in the presence of common phospholipids in synovial joint organ systems. Molecular dynamic simulations have been executed to understand the formation of hyaluronan networks at various phospholipid concentrations. The results of the simulations suggest that the mechanisms exhibit subdiffusion characteristics. Transportation quantities derive...
-
The significance of the properties of water for the working cycle of the kinesin molecular motor
PublicationExplicit solvent molecular dynamics simulations were performed in this study to investigate and discuss several aspects of the influence of the properties of water on the working cycle of a molecular motor from the kinesin superfamily. The main objects of attention were: the binding of the neck linker and the association of the kinesin and the tubulin. The docking of the neck linker is considered a crucial event during the working...