Search results for: COMPUTATIONAL SYSTEMS
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Two-step mechanism of J-domain action in driving Hsp70 function
PublicationJ-domain proteins (JDPs), obligatory Hsp70 cochaperones, play critical roles in protein homeostasis. They promote key allosteric transitions that stabilize Hsp70 interaction with substrate polypeptides upon hydrolysis of its bound ATP. Although a recent crystal structure revealed the physical mode of interaction between a J-domain and an Hsp70, the structural and dynamic consequences of J-domain action once bound and how Hsp70s...
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Proximal primal–dual best approximation algorithm with memory
PublicationWe propose a new modified primal–dual proximal best approximation method for solving convex not necessarily differentiable optimization problems. The novelty of the method relies on introducing memory by taking into account iterates computed in previous steps in the formulas defining current iterate. To this end we consider projections onto intersections of halfspaces generated on the basis of the current as well as the previous...
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A new approach to design of weather disruption-tolerant wireless mesh networks
PublicationWireless Mesh Networks, offering transmission rates of 1–10 Gb/s per a millimeter-wave link (utilizing the 71–86 GHz band) seem to be a promising alternative to fiber optic backbone metropolitan area networks because of significantly lower costs of deployment and maintenance. However, despite providing high transmission rates in good weather conditions, high-frequency wireless links are very susceptible to weather disruptions....
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Low-Cost and Precise Automated Re-Design of Antenna Structures Using Interleaved Geometry Scaling and Gradient-Based Optimization
PublicationDesign of contemporary antennas is an intricate endeavor involving multiple stages, among others, tuning of geometry parameters. In particular, re-designing antennas to different operating frequencies, makes parametric optimization imperative to ensure the best achievable system performance. If the center frequency at the current design is distant from the target one, local tuning methods generally fail, whereas global algorithms...
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Prediction of maximum tensile stress in plain-weave composite laminates with interacting holes via stacked machine learning algorithms: A comparative study
PublicationPlain weave composite is a long-lasting type of fabric composite that is stable enough when being handled. Open-hole composites have been widely used in industry, though they have weak structural performance and complex design processes. An extensive number of material/geometry parameters have been utilized for designing these composites, thereby an efficient computational tool is essential for that purpose. Different Machine Learning...
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Comparative Analysis of Text Representation Methods Using Classification
PublicationIn our work, we review and empirically evaluate five different raw methods of text representation that allow automatic processing of Wikipedia articles. The main contribution of the article—evaluation of approaches to text representation for machine learning tasks—indicates that the text representation is fundamental for achieving good categorization results. The analysis of the representation methods creates a baseline that cannot...
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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...
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THE PERFORMANCE OF SELECTED AB INITIO METHODS IN ESTIMATING ELECTRON BINDING ENERGIES OF SUPERHALOGEN ANIONS
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Applications of water molecules for analysis of macromolecule properties
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Mechanism of recognition of parallel G-quadruplexes by DEAH/RHAU helicase DHX36 explored by molecular dynamics simulations
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Construction of highly stable parallel two-step Runge-Kutta methods for delay differential equations
PublicationW pracy pokazano, że każda A-stabilna dwukrokowa metoda Rungego-Kutty dla równań różniczkowych zwyczajnych rzędu p1 i rzędu etapowego q=p1 może być uogólniona do P-stabilnej metody dla równań różniczkowych z opóźnieniem zbieżnej jednostajnie z rzędem p=p1.
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Quasi-solutions for generalized second order differential equations with deviating arguments
PublicationThis paper deal with boundary value problems for generalized second order differential equations with deviating arguments. Existence of quasi-solutions and solutions are proved by monotone iterative method. Examples with numerical results are added.
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Toward Mechanosynthesis of diamondoid structures: III. Quantum-chemical study of silylene molecule and silicon atom transfer mechanism from caped SWCNT tip to the reaction center on a hydrogenated Si(111) surface
PublicationOpublikowana wcześniej (Modelling Simul. Mater. Sci. Eng., Vol. 7, 1999, pp. 43-58) strategia mechanosyntezy struktur krzemu na uwodornionej płaszczyźnie Si(111) została poszerzona poprzez uwzględnienie ostrza w postaci zamkniętej SWCNT jako urządzenia kontrolującego położenie cząsteczki sililenu oraz atomu krzemu.
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Towards mechanosynthesis of diamondoid structures: iv. The strategy for preliminary implementation of elenbogen's ''mater as software'' concept
PublicationOpublikowana wcześniej (Molecular Electronics and Molecular Electronic Devices, Vol. 1, Chap. 2, CRC Press, Inc. 1993, pp. 31-83) strategia budowy molekularnych urządzeń ulektronicznych w oparciu o polisilany jest rozszerzona w kierunku koncepcji Ellenbogena ''mater as software'' poprzez rozważenie użycia zamkniętej jednościennej nanorórki jako ostrza STM w celu umożliwienia manipulacji cząsteczkami sililenu.
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Derivation of continuous explicit two-step Runge-Kutta methods oforder three
PublicationW pracy podana jest konstrukcja ciągłych rozszerzeń dla nowych reprezentacji dwukrokowych metod Rungego-Kutty rzędu trzeciego. Podane zostały metody oceny błędu lokalnego metody oraz opisany został sposób implementacji tych metod dla zmiennego kroku. Przeprowadzono szereg eksperymentów numerycznych pokazujących ich efektywność i konkurencyjność dla programu dde23 z Matlabu.
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Cooperative mobile guards in grids
PublicationPraca dotyczy problemu strzeżenia dwuwymiarowych krat ortogonalnych, przy założeniu, że obszar widoczności strażnika obejmuje jedną ulicę oraz wszystkie ulice ją przecinające. Rozważano wariant straży słabo współpracujących, w którym dodatkowo każdy strażnik musi widzieć przynajmniej jednego innego strażnika. Podano dowód NP-trudności problemu optymalizacyjnego w przypadku ogólnym, algorytm dokładny o złożoności O(n log n) dla...
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Toward a universal Embedded-Atom Method: II. A set of transferable denisty and dimmer referenced embedding energy functions for all elements of the periodic table as tool for removing two gauge degrees of freedom in EAM potentials
PublicationZestaw kluczowych właściwości homodwuatomowych cząsteczek o Z ≤ 103 (równowagowa odległość między atomami re, energia dysocjacji DO, Liczba falowa drgań ωe) zostały zestawione na bazie dostępnych danych eksperymantalnych oraz obliczeń za pomocą teorii funkcjonałów gęstości elektronowej B3LYP/SBKJC.
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Initializing the EM Algorithm for Univariate Gaussian, Multi-Component, Heteroscedastic Mixture Models by Dynamic Programming Partitions
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Resolving the role of podoplanin in the motility of papillary thyroid carcinoma-derived cells using RNA sequencing
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From the Dynamic Lattice Liquid Algorithm to the Dedicated Parallel Computer – mDLL Machine
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MOLECULAR SIMULATIONS OF NEOCARZINOSTATIN CHROMOPHORE RELEASE MECHANISM
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Digital Humanities – Challenges for Humanities in the Digital Society Era – Foreword
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Explicit and implicit difefrence methods for quasilinear first order partial functional differential equations.
PublicationInitial boundary value problems of the Dirichlet type for quasilinear functional differential equations are considered. Explicit difference schemes of the Euler type and implicit difference methods are investigated. Suffcient conditions for the convergence of approximate solutions are given and comparisons of the methods are presented. It is proved that assumptions on the regularity of given functions are the same for both classes...
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Molecular docking studies towards development of novel Gly-Phe analogs for potential inhibition of Cathepsin C (dipeptidyl peptidase I).
PublicationCathepsin C is a cysteine protease required for activation of various pro-inflammatory serine proteases and, essentially, is of interest as a therapeutic target. Cathepsin C coordinate system was employed as a model to study the interaction of some already available inhibitors of Cathepsin C. Compounds containing Gly-Phe fragment with functional groups at its ends were designed by knowledge based approach. Using AutoDock and...
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Data-Driven Modeling of Mechanical Properties of Fiber-Reinforced Concrete: A Critical Review
PublicationFiber-reinforced concrete (FRC) is extensively used in diverse structural engineering applications, and its mechanical properties are crucial for designing and evaluating its performance. The compressive, flexural, splitting tensile, and shear strengths of FRCs are among the most important attributes, which have been discussed more extensively than other properties. The accurate prediction of these properties, which are required...
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Fractional Spectral and Fractional Finite Element Methods: A Comprehensive Review and Future Prospects
PublicationIn this article, we will discuss the applications of the Spectral element method (SEM) and Finite element Method (FEM) for fractional calculusThe so-called fractional Spectral element method (f-SEM) and fractional Finite element method (f-FEM) are crucial in various branches of science and play a significant role. In this review, we discuss the advantages and adaptability of FEM and SEM, which provide the simulations of fractional...
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Machine-Learning Methods for Estimating Performance of Structural Concrete Members Reinforced with Fiber-Reinforced Polymers
PublicationIn recent years, fiber-reinforced polymers (FRP) in reinforced concrete (RC) members have gained significant attention due to their exceptional properties, including lightweight construction, high specific strength, and stiffness. These attributes have found application in structures, infrastructures, wind power equipment, and various advanced civil products. However, the production process and the extensive testing required for...
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A Comprehensive Review: Applications of the Kozeny–Carman Model in Engineering with Permeability Dynamics
PublicationIn this review article, we investigate the dynamic nature of the Kozeny–Carman Model concerning permeability and its application in engineering contexts. Providing insights into the changing dynamics of permeability within mining, petroleum, and geotechnical engineering, among other engineering applications. While some are complex and require additional modifcations to be applicable, others are simple and still function in specifc...
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A Novel Approach to Fully Nonlinear Mathematical Modeling of Tectonic Plates
PublicationThe motion of the Earth's layers due to internal pressures is simulated in this research with an efficient mathematical model. The Earth, which revolves around its axis of rotation and is under internal pressure, will change the shape and displacement of the internal layers and tectonic plates. Applied mathematical models are based on a new approach to shell theory involving both two and three-dimensional approaches. It is the...
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A Review: Applications of the Spectral Finite Element Method
PublicationThe Spectral Finite Element Technique (SFEM) has Several Applications in the Sciences, Engineering, and Mathematics, which will be Covered in this Review Article. The Spectral Finite Element Method (SFEM) is a Variant of the Traditional Finite Element Method FEM that Makes use of Higher Order Basis Functions (FEM). One of the most Fundamental Numerical Techniques Employed in the Numerical Simulation is the SFEM, which Outperforms...
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Mechanism of recognition of parallel G-quadruplexes by DEAH/RHAU helicase DHX36 explored by molecular dynamics simulations
PublicationBecause of high stability and slow unfolding rates of G-quadruplexes (G4), cells have evolved specialized helicases that disrupt these non-canonical DNA and RNA structures in an ATP-dependent manner. One example is DHX36, a DEAH-box helicase, which participates in gene expression and replication by recognizing and unwinding parallel G4s. Here, we studied the molecular basis for the high affinity and specificity of DHX36 for parallel-type...
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Basic Hand Gestures Classification Based on Surface Electromyography
PublicationThis paper presents an innovative classification system for hand gestures using 2-channel surface electromyography analysis. The system developed uses the Support Vector Machine classifier, for which the kernel function and parameter optimisation are conducted additionally by the Cuckoo Search swarm algorithm. The system developed is compared with standard Support Vector Machine classifiers with various kernel functions. The average...
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COMPUTER-AIDED DESIGN OF ORGANOPHOSPHORUS INHIBITORS OF UREASE
PublicationBased on the structure of the most potential inhibitor diamidophosphate, various novel groups of inhibitors were developed by knowledge-based design approach with covalent carbon-phosphorus or carbon-phosphorus-carbon bond to improve hydrolytic stability to inhibit the microbial ureases. Designed compounds were evaluated with 10 (LigScore1, LigScore2, PLP1, PLP2, JAIN, PMF, PMF04, LUDI_1, LUDI_2 and LUDI_3) different scoring functions...
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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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Cost-Effective and Sufficiently Precise Integration Method Adapted to the FEM Calculations of Bone Tissue
PublicationThe technique of Young’s modulus variation in the finite element is not spread in biomechanics. Our future goal is to adapt this technique to bone tissue strength calculations. The aim of this paper is to present the necessary studies of the element’s integration method that takes into account changes in material properties. For research purposes, a virtual sample with the size and distribution of mechanical properties similar...
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Mechanical Properties of Single-Walled Carbon Nanotubes with AIREBO Force-Filed
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Solving boundary value problems for delay differential equations by a fixed-point method
PublicationOgólne liniowe zagadnienie brzegowe dla nieliniowego układu równań różniczkowych z opóźnieniem jest redukowane do zagadnienia o punkcie stałym odpowiedniego operatora a następnie poszukiwany punkt stały tego operatora jest przybliżany funkcją kawałkami liniową zdefiniowaną poprzez jej wartości w węzłach. Przy odpowiednich założeniach istnienie tego punktu stałego jest równoważne istnieniu tzw. epsilon przybliżonych punktów stałych...
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Structure of Small Platinum Clusters Revised
PublicationW pracy opisano wyniki obliczeń metodą DFT struktury 2-15 atomowych klastrów platyny.
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Toward mechanosynthesis of diamondoid sructures: viii. quantum-chemical molecular dynamics simulations of hexagonal silicon-iv structure synthesis with stm
Publicationw tej publikacji badano metodami kwantowo-chemicznymi różne strategie mechanosyntezy heksagonalnego krzemu iv. określono przybliżone warunki mechanosyntezy krzemu w formie lonsdaleitu za pomocą uhv-spm.
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Measurements and Simulations of Engineered Ultrasound Loudspeakers
PublicationSimulation and measurement results of the sound emitted from an ultrasound custom-made system with high spatial directivity are presented. The proposed system is using modulated ultrasound waves which demodulate in nonlinear medium resulting in audible sound. The system is aimed at enhancing the users’ personal audio space, therefore the measurements are performed using the Head and Torso Simulator which provides realistic reproduction...
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Toward mechanosynthesis of diamondoid structures: vii. simple strategy of building atomically perfect spm tip through attachment of c60 molecule to commercial silicon tip by controlled hydrogen atom desorption from tip asperity si(111) silicon surface
PublicationZaproponowano strategię unieruchomienia cząsteczki c60 na ostrzu chandlowego czujnika spm zbudowanego z krzemu. strategia składa się z czterech prostych etapów i prowadzi do ostrza spm o atomowo zdefiniowanej budowie. modelowanie właściwości ostrza sugeruje, że mogło by ono mieć zastosowanie w mechanosyntezie.
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On root finding algorithms for complex functions with branch cuts
PublicationA simple and versatile method is presented, which enhances the complex root finding process by eliminating branch cuts and branch points in the analyzed domain. For any complex function defined by a finite number of Riemann sheets, a pointwise product of all the surfaces can be obtained. Such single-valued function is free of discontinuity caused by branch cuts and branch points. The roots of the new function are the same as the...
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Toward Mechanosynthesis of Diamondoid Structures: X. Commercial Capped CNT SPM Tip as Nowadays Available C2 Dimer Placement Tool for Tip-Based Nanofabrication
PublicationAccording to Drexler, advanced mechanosynthesis will employ advanced nano-machines, but advanced nano-machines will themselves be products of advanced mechanosynthesis. This circular relationship must be broken via TBN technology development. In this article, the possibility of using easily available commercial CNT tips to assemble carbon-based intermediate generations of nano-devices is considered. Mechanosynthesis of a target...
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Toward Mechanosynthesis of Diamondoid Structures: IX Commercial Capped CNT Scanning Probe Microscopy Tip as Nowadays Available Tool for Silylene Molecule and Silicon Atom Transfer
PublicationAccording to K. E. Drexler, advanced mechanosynthesis will employ advanced nanomachines, but advanced nanomachines will themselves be product of advanced mechanosynthesis. This circular relationship must be broken in SPM technology development. In the article, the possibility of use easy available commercial CNT tips to assembly silicon-based intermediate generations of nano-devices is considered. Mechanosynthesis of a target class...
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Letter to the Editor: Discussion on the Paper “State-of-the-Art of Research on Seismic Pounding Between Buildings with Aligned Slabs”
PublicationThe paper “State-of-the-art of research on seismic pounding between buildings with aligned slabs” (by Kharazian and López-Almansa) has recently been published in the journal of Archives of Computational Methods in Engineering. It can be considered as a kind of continuation of previous ‘state-of-the-art’ publications, including two papers and a book. Unfortunately, the paper contains a number of misleading or wrong statements as...
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Seismic Pounding Between Bridge Segments: A State-of-the-Art Review
PublicationEarthquake-induced structural pounding in bridge structures has been observed in several previous seismic events. Collisions occur at the expansion joints provided between adjacent decks or between the deck and abutment. Pounding between the structural elements may lead to severe damages and even to the unseating of the bridge in certain cases. Several investigations have been performed to study pounding in bridges under uniform...
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Thermal Buckling Analysis of Circular Bilayer Graphene sheets Resting on an Elastic Matrix Based on Nonlocal Continuum Mechanics
PublicationIn this article, the thermal buckling behavior of orthotropic circular bilayer graphene sheets embedded in the Winkler–Pasternak elastic medium is scrutinized. Using the nonlocal elasticity theory, the bilayer graphene sheets are modeled as a nonlocal double–layered plate that contains small scale effects and van der Waals (vdW) interaction forces. The vdW interaction forces between the layers are simulated as a set of linear springs...
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Review of Segmentation Methods for Coastline Detection in SAR Images
PublicationSynthetic aperture radar (SAR) images acquired by airborne sensors or remote sensing satellites contain the necessary information that can be used to investigate various objects of interest on the surface of the Earth, including coastlines. The coastal zone is of great economic importance and is also very densely populated. The intensive and increasing use of coasts and changes of coastlines motivate researchers to try to assess...
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On the Buckling Response of Axially Pressurized Nanotubes Based on a Novel Nonlocal Beam Theory
PublicationIn the present study, the buckling analysis of single-walled carbon nanotubes (SWCNT) on the basis of a new refined beam theory is analyzed. The SWCNT is modeled as an elastic beam subjected to unidirectional compressive loads. To achieve this aim, the new proposed beam theory has only one unknown variable which leads to one equation similar to Euler beam theory and is also free from any shear correction factors. The equilibrium...
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Buckling Analysis of a Micro Composite Plate with Nano Coating Based on the Modified Couple Stress Theory
PublicationThe present study investigates the buckling of a thick sandwich plate under the biaxial non-uniform compression using the modified couple stress theory with various boundary conditions. For this purpose, the top and bottom faces are orthotropic graphene sheets and for the central core the isotropic soft materials are investigated. The simplified first order shear deformation theory (S-FSDT) is employed and the governing differential...