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Search results for: MOLECULAR NETWORKS
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Formation of Protein Networks between Mucins: Molecular Dynamics Study Based on the Interaction Energy of the System
PublicationMolecular dynamics simulations have been performed for a model aqueous solution of mucin. As mucin is a central part of lubricin, a key component of synovial fluid, we investigate its ability to form cross-linked networks. Such network formation could be of major importance for the viscoelastic properties of the soft-matter system and crucial for understanding the lubrication mechanism in articular cartilage. Thus,the inter- and...
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Graph Neural Networks and Structural Information on Ionic Liquids: A Cheminformatics Study on Molecular Physicochemical Property Prediction
PublicationIonic liquids (ILs) provide a promising solution in many industrial applications, such as solvents, absorbents, electrolytes, catalysts, lubricants, and many others. However, due to the enormous variety of their structures, uncovering or designing those with optimal attributes requires expensive and exhaustive simulations and experiments. For these reasons, searching for an efficient theoretical tool for finding the relationship...
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The use of fast molecular descriptors and artificial neural networks approach in organochlorine compounds electron ionization mass spectra classification
PublicationDeveloping of theoretical tools can be very helpful for supporting new pollutant detection. Nowadays, a combination of mass spectrometry and chromatographic techniques are the most basic environmental monitoring methods. In this paper, two organochlorine compound mass spectra classification systems were proposed. The classification models were developed within the framework of artificial neural networks (ANNs) and fast 1D and...
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Optimizing Construction Engineering Management Using Metaheuristic Methods and Bayesian Networks
PublicationThe construction of buildings invariably involves time and costs, and disruptions impact ongoing construction projects. Crisis situations in management strategies, structural confusion, and finan-cial miscalculations often arise due to misguided decision-making. This article proposes a method that combines the learning of Bayesian Networks and heuristic techniques to optimize deci-sion-making processes in construction scheduling....
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Application of gas chromatographic data and 2D molecular descriptors for accurate global mobility potential prediction
PublicationMobility is a key feature affecting the environmental fate, which is of particular importance in the case of persistent organic pollutants (POPs) and emerging pollutants (EPs). In this study, the global mobility classification artificial neural networks-based models employing GC retention times (RT) and 2D molecular descriptors were constructed and validated. The high usability of RT was confirmed based on the feature selection...
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Application 2D Descriptors and Artificial Neural Networks for Beta-Glucosidase Inhibitors Screening
PublicationBeta-glucosidase inhibitors play important medical and biological roles. In this study, simple two-variable artificial neural network (ANN) classification models were developed for beta-glucosidase inhibitors screening. All bioassay data were obtained from the ChEMBL database. The classifiers were generated using 2D molecular descriptors and the data miner tool available in the STATISTICA package (STATISTICA Automated Neural...
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Physical crosslinking of hyaluronic acid in the presence of phospholipids in an aqueous nano-environment
PublicationHyaluronic acid and phospholipids are two components in the synovial joint cavity that contribute to joint lubrication synergistically. Molecular dynamics simulations were performed and hydrogen bonds in hyaluronic acid were analyzed to identify specific sites that are responsible for its physical cross-linking. Two molecular masses of hyaluronic acid, 10 kDa and 160 kDa, were considered. We use molecular dynamics simulations and...
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Vegetable derived-oil facilitating carbon black migration from waste tire rubbers and its reinforcement effect
PublicationThree dimensional chemically cross-linked polymer networks present a great challenge for recycling and reutilization of waste tire rubber. In this work, the covalently cross-linked networks of ground tire rubber (GTR) were degraded heterogeneously under 150 °C due to the synergistic effects of the soybean oil and controlled oxidation. The degradation mechanism was discussed using Horikx theory and Fourier transformation infrared...
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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...
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Intelligent Systems in Molecular Biology
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DNA Computing and Molecular Programming (International Meeting on DNA Computing and Molecular Programming)
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Novel Biomass-Based Polymers: Synthesis, Characterization, and Application
PublicationA wide range of polymers were prepared from biomass-derivatives, using different polymerization mechanisms. Well-defined, fully hydroxy-functional polyesters based on aliphatic diols were synthesized, using either conventional metal-based catalysts or the organic superbase 1,5,7-triazabicyclododecene (TBD). Unsaturated polyesters were also made, offering additional functionality to these biobased resins. Metal-catalyzed or enzymatic...
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Adsorption-assisted transport of water vapour in super-hydrophobic membranes filled with multilayer graphene platelets
PublicationThe effects of confinement of multilayer graphene platelets in hydrophobic microporous polymeric membranes are here examined. Intermolecular interactions between water vapour molecules and nanocomposite membranes are envisaged to originate assisted transport of water vapour in membrane distillation processes when a suitable filler-polymer ratio is reached. Mass transport coefficients are estimated under different working conditions,...
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Rotational state-changing collisions of C2H− and C2N− anions with He under interstellar and cold ion trap conditions: A computational comparison
PublicationWe present an extensive range of quantum calculations for the state-changing rotational dynamics involving two simple molecular anions that are expected to play some role in the evolutionary analysis of chemical networks in the interstellar environments, C2H− (X1Σ+) and C2N− (X3Σ−), but for which inelastic rates are only known for C2H−. The same systems are also of direct interest in modeling selective photo-detachment experiments...
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International Conference on Computational Molecular Biology
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Intermolecular Interactions as a Measure of Dapsone Solubility in Neat Solvents and Binary Solvent Mixtures
PublicationDapsone is an effective antibacterial drug used to treat a variety of conditions. However, the aqueous solubility of this drug is limited, as is its permeability. This study expands the available solubility data pool for dapsone by measuring its solubility in several pure organic solvents: N-methyl-2-pyrrolidone (CAS: 872-50-4), dimethyl sulfoxide (CAS: 67-68-5), 4-formylmorpholine (CAS: 4394-85-8), tetraethylene pentamine (CAS:...
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Application of the neural networks for developing new parametrization of the Tersoff potential for carbon
PublicationPenta-graphene (PG) is a 2D carbon allotrope composed of a layer of pentagons having sp2- and sp3-bonded carbon atoms. A study carried out in 2018 has shown that the parameterization of the Tersoff potential proposed in 2005 by Ehrhart and Able (T05 potential) performs better than other potentials available for carbon, being able to reproduce structural and mechanical properties of the PG. In this work, we tried to improve the...
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IoT for healthcare applications
PublicationThis chapter summarizes IRACON contributions related to the application of IoT in healthcare. It consists of the following three sections. Section 8.1 presents the measurement campaigns and the related statistical analysis to obtain various channel models for wearable and implantable devices. In addition, the importance of physical human-body phantoms used for channel, Specific Absorption Rate (SAR), and Electromagnetic (EM) exposure...
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Evaluation of structural change during fast transformation process of cross-linked NR into liquid NR by light pyrolysis
PublicationThe presence of cross-linked networks in rubber creates a tremendous problem for recycling and reusing of waste rubber. Fast transformation of cross-linked natural rubber (NR) into liquid natural rubber was carried out by light pyrolysis in temperature range from 240 to 300 °C in variable time (in range: 1–30 min). The transformation efficiency was evaluated by measuring the sol fraction and the cross-link density of the gel fraction....
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Solubility Characteristics of Acetaminophen and Phenacetin in Binary Mixtures of Aqueous Organic Solvents: Experimental and Deep Machine Learning Screening of Green Dissolution Media
PublicationThe solubility of active pharmaceutical ingredients is a mandatory physicochemical characteristic in pharmaceutical practice. However, the number of potential solvents and their mixtures prevents direct measurements of all possible combinations for finding environmentally friendly, operational and cost-effective solubilizers. That is why support from theoretical screening seems to be valuable. Here, a collection of acetaminophen...
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Experimental and theoretical investigation of conformational states and noncovalent interactions in crystalline sulfonamides with a methoxyphenyl moiety
PublicationFour sulfonamide derivatives with a methoxyphenyl moiety, namely N-{4-[(2-methoxyphenyl)sulfamoyl] phenyl}acetamide (1a), N-{4-[(3-methoxyphenyl)sulfamoyl]phenyl}acetamide (1b), 4-amino-N-(2- methoxyphenyl)benzenesulfonamide (2a) and 4-amino-N-(3-methoxyphenyl)benzenesulfonamide (2b), have been synthesized and characterized physiochemically by CHNS, MS, FT-IR, 1H NMR, 13C NMR, PXRD and TG methods. Crystal structures were determined...
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A review on computer‐aided chemogenomics and drug repositioning for rational COVID ‐19 drug discovery
PublicationApplication of materials capable of energy harvesting to increase the efficiency and environmental adaptability is sometimes reflected in the ability of discovery of some traces in an environment―either experimentally or computationally―to enlarge practical application window. The emergence of computational methods, particularly computer-aided drug discovery (CADD), provides ample opportunities for the rapid discovery and development...
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High frequency oscillations in human memory and cognition: a neurophysiological substrate of engrams?
PublicationDespite advances in understanding the cellular and molecular processes underlying memory and cognition, and recent successful modulation of cognitive performance in brain disorders, the neurophysiological mechanisms remain underexplored. High frequency oscillations beyond the classic electroencephalogram spectrum have emerged as a potential neural correlate of fundamental cognitive processes. High frequency oscillations are detected...
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Experimental and Theoretical Screening for Green Solvents Improving Sulfamethizole Solubility
PublicationSolubility enhancement of poorly soluble active pharmaceutical ingredients is of crucial importance for drug development and processing. Extensive experimental screening is limited due to the vast number of potential solvent combinations. Hence, theoretical models can offer valuable hints for guiding experiments aimed at providing solubility data. In this paper, we explore the possibility of applying quantum-chemistry-derived...
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Optimal edge-coloring with edge rate constraints
PublicationWe consider the problem of covering the edges of a graph by a sequence of matchings subject to the constraint that each edge e appears in at least a given fraction r(e) of the matchings. Although it can be determined in polynomial time whether such a sequence of matchings exists or not [Grötschel et al., Combinatorica (1981), 169–197], we show that several questions about the length of the sequence are computationally intractable....
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On the complexity of distributed graph coloring with local minimality constraints
PublicationArtykuł traktuje o zachłannym kolorowaniu grafów w modelu rozproszonym. Omówiono algorytmy rozproszone, dające w wyniku pokolorowanie spełniające warunki dla pokolorowań sekwencyjnych typu S oraz Largest-First (LF). Udowodniono również, że każda rozproszona implementacja algorytmu S wymaga co najmniej Omega(log n / log log n) rund, a algorytmu LF co najmniej Omega (n^{1/2}) rund, gdzie n oznacza liczbę wierzchołków grafu.
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Cost minimization in wireless networks with a bounded and unbounded number of interfaces
PublicationPraca dotyczy problemu minimalizacji energii poprzez selektywne odłączanie urządzeń komunikacyjnych w wielointerfejsowych sieciach bezprzewodowych w taki sposób, by zapewnić realizację wymaganego grafu połączeń. Sformułowano problem optymalizacyjny, podano wyniki dotyczące jego trudności i zaproponowano algorytmy optymalizacyjne. Rozważono zarówno wariant, w którym liczba interfejsów komunikacyjnych jest parametrem stałym (narzuconym...
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Maximizing SDN resilience to node‐targeted attacks through joint optimization of the primary and backup controllers placements
PublicationIn Software Defined Networks (SDN) packet data switches are configured by a limited number of SDN controllers, which respond to queries for packet forwarding decisions from the switches. To enable optimal control of switches in real time the placement of controllers at network nodes must guarantee that the controller-to-controller and switch-to-controller communications delays are bounded. Apart from the primary controllers that...
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SNDlib 1.0—Survivable Network Design Library
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An efficient approach to optimization of semi‐stable routing in multicommodity flow networks
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Complexity of a classical flow restoration problem
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On the complexity of resilient network design
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A robust optimization model for affine/quadratic flow thinning: A traffic protection mechanism for networks with variable link capacity
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Toward Fast Calculation of Communication Paths for Resilient Routing
PublicationUtilization of alternate communication paths is a common technique to provide protection of transmission against failures of network nodes/links. However, a noticeable delay is encountered when calculating the relevant sets of disjoint paths using the available algorithms (e.g., using Bhandari’s approach). This, in turn, may have a serious impact on the ability of a network to serve dynamic demands...
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Measures of region failure survivability for wireless mesh networks
PublicationWireless mesh networks (WMNs) are considered as a promising alternative to wired local, or metropolitan area networks. However, owing to their exposure to various disruptive events, including natural disasters, or human threats, many WMN network elements located close to the failure epicentre are frequently in danger of a simultaneous failure, referred to as a region failure. Therefore, network survivability, being the ability...
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Exploiting multi-interface networks: Connectivity and Cheapest Paths
PublicationLet G = (V,E) be a graph which models a set of wireless devices (nodes V) that can communicate by means of multiple radio interfaces, according to proximity and common interfaces (edges E). The problem of switching on (activating) the minimum cost set of interfaces at the nodes in order to guarantee the coverage of G was recently studied. A connection is covered (activated) when the endpoints of the corresponding edge share at...
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Exploiting Multi-Interface Networks: Connectivity and Cheapest Paths
PublicationRozważano zagadnienie minimalizacji energii w sieciach bezprzewodowych bez infrastruktury, w których niektóre węzły są wyposażone w więcej, niż jeden interfejs. W przyjętym modelu sieci podano nowe algorytmy przybliżone oraz wyniki dotyczące złożoności obliczeniowej dla dwóch problemów: aktywacji najtańszej spójnej podsieci spinającej oraz aktywacji ścieżki pomiędzy ustaloną parą węzłów.
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MAC contention in a wireless LAN with noncooperative anonymous stations
PublicationRozpatruje się model sieci bezprzewodowej wykorzystywanej przez wzajemnie nieprzenikalne grupy stacji anonimowych. Przy ustalonej regule wyłaniania zwycięzcy rywalizacji o dostęp do medium, stacje posiadają swobodę wyboru strategii selekcji szczeliny rywalizacyjnej. Dla szerokiego zbioru możliwych strategii proponuje się metodologię ich oceny i testowania wydajności opartą na pojęciu zbliżonym do ewolucyjnej stabilności.
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Comparative analysis of IP-based mobility protocols and fast handover algorithms in IEEE 802.11 based WLANs
PublicationA rapid growth of IP-based networks and services created the vast collection of resources and functionality available to users by means of an uniform method of access - an IP protocol. At the same time, advances in design of mobile electronic devices allowed them to reach utility level comparable to stationary, desktop computers, while still retaining their mobility advantage. Unfortunately, the base IP protocol does not perform...
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Knowledge management in the IPv6 migration process
PublicationThere are many reasons to deploy IPv6 protocol with IPv4 address space depletion being the most obvious. Unfortunately, migration to IPv6 protocol seems slower than anticipated. To improve pace of the IPv6 deployment, authors of the article developed an application that supports the migration process. Its main purpose is to help less experienced network administrators to facilitate the migration process with a particular target...
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Design of a Coplanar Waveguide-Fed Wideband Compact-Size Circularly Polarized Antenna and polarization-sense alteration
PublicationThis paper presents the design and validation of a geometrically simple circularly polarized(CP) structure featuring flat gain in the sub-6 GHz 5th generation spectrum. The proposed structure is based on coplanar-waveguide-fed, modified wide slot etched in the ground plane. For generating CP waves, the coplanar ground planes are designed with slight asymmetry in both the horizontal and vertical directions. Furthermore, the ground...
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Circularly Polarized Antenna Array design with the Potential of Gain-Size Trade-off and Omnidirectional Radiation for Millimeter-Wave Small Base Station Applications
PublicationThis paper presents the design and validation of a slot-patch-hybrid circularly polarized antenna array for 28 GHz millimeter (mm) wave (mm-wave) applications. The proposed design has a simple geometry that facilitates the fabrication process, which is otherwise a challenging task due to the sub-mm dimensions of the circuit in the mm-wave band. In the proposed structure, aperture-coupled series slot-fed array is utilized to excite...
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How to provide fair service for V2I communications in VANETs?
PublicationIn this paper, we focus on fairness issues of Vehicle-to-Infrastructure (V2I) communications. In particular, we show that under a common technique of selection of RSUs by OBUs based on the received signal strength, a vast variability of a number of OBUs connected to RSUs can be observed leading to inefficient/unfair service provided by RSUs. To overcome this problem, we propose an algorithm for RSU selection called RSEL to obtain...
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LOS and NLOS identification in real indoor environment using deep learning approach
PublicationVisibility conditions between antennas, i.e. Line-of-Sight (LOS) and Non-Line-of-Sight (NLOS) can be crucial in the context of indoor localization, for which detecting the NLOS condition and further correcting constant position estimation errors or allocating resources can reduce the negative influence of multipath propagation on wireless communication and positioning. In this paper a deep learning (DL) model to classify LOS/NLOS...
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Maximization of multicast periodic traffic throughput in multi-hop wireless networks with broadcast transmissions
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Network lifetime maximization in wireless mesh networks for machine-to-machine communication
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Resilience through multicast – An optimization model for multi-hop wireless sensor networks
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Utilization of a Non-Linear Error Function in a Positioning Algorithm for Distance Measurement Systems Designed for Indoor Environments
PublicationA new positioning algorithm for distance measurement systems is outlined herein. This algorithm utilizes a non-linear error function which allows us to improve the positioning accuracy in highly difficult indoor environments. The non-linear error function also allows us to adjust the performance of the algorithm to the particular environmental conditions. The well-known positioning algorithms have limitations, mentioned by their...
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Next Generation Digital
PublicationThe paper outlines the major objectives of the MENAID research project, eimed at novel architectures of digital documents. Such documents will enable reduction of information overflow and strain, a major threat to the growth of a digital society. They will be forward compatible, technology neutral and lightweight, allowing workers of network organizations to use personal devices of any type.
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Performance Analysis of Interaction between Smart Glasses and Smart Objects Using Image-Based Object Identification
PublicationWe propose the use of smart glasses to collaborate with smart objects in the Internet of Things environment. Particularly we are focusing on new interaction methods and the analysis of acceptable reaction times in the process of object recognition using smart glasses. We evaluated the proposed method using user studies and experiments with three different smart glasses: Google Glass, Epson Moverio, and the developed eGlasses platform....