Search results for: Molecular docking and simulation study
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An Investigation of Polyamides Based on Isoidide-2,5-dimethyleneamine as a Green Rigid Building Block with Enhanced Reactivity
PublicationNovel, semicrystalline polyamides and copolyamides were synthesized from a new carbohydrate-based diamine, namely isoidide-2,5-dimethyleneamine (IIDMA). In combination with 1,6-hexamethylene diamine (1,6-HDA) as well as the biobased sebacic acid (SA) or brassylic acid (BrA), the desired copolyamides were obtained via melt polymerization of the nylon salts followed by a solid-state polycondensation (SSPC) process. Depending on the...
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RAGE as a Novel Biomarker for Prostate Cancer: A Systematic Review and Meta-Analysis
PublicationThe receptor for advanced glycation end-products (RAGE) has been implicated in driving prostate cancer (PCa) growth, aggression, and metastasis through the fueling of chronic inflammation in the tumor microenvironment. This systematic review and meta-analysis summarizes and analyzes the current clinical and preclinical data to provide insight into the relationships among RAGE levels and PCa, cancer grade, and molecular effects....
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Dual-Activity Fluoroquinolone-Transportan 10 Conjugates offer alternative Leukemia therapy during Hematopoietic Cell Transplantation
PublicationHematopoietic cell transplantation (HCT) is often considered a last resort leukemia treatment, fraught with limited success due to microbial infections, a leading cause of mortality in leukemia patients. To address this critical issue, we explored a novel approach by synthesizing antileukemic agents containing antibacterial substances. This innovative strategy involves conjugating fluoroquinolone antibiotics, such as ciprofloxacin...
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Quenching effects in organic electroluminescence
PublicationWe examine various electronic processes that underlie the quenching of the emission from highly efficient phosphorescent and electrophosphorescent organic solid-state molecular systems. As an example, we study the luminescent efficiencies from the phosphorescent iridium (III) complex, fac tris (2-phenylpyridine) iridium [(Ir (ppy)3] doped into a diamine derivative doped polycarbonate hole-transporting matrix and in the form...
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Using water sources extent during inundation as a reliable predictor for vegetation zonation in a natural wetland floodplain
PublicationDistinctive zones of inundation water during floods were shown to originate from different sources in some major floodplains around the world. Recent research showed that the zonation of water in rivers and floodplains is related to vegetation patterns. In spite of this, water source zones were not used for vegetation modeling due to difficulties in their delineation. In this study, we used simulation results of a fully-coupled...
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cDNA fingerprint from the hepatopancreatic glands of pond snails (Lymnaea stagnalis) exposed to benzo[a]pyrene
PublicationIdentification of differentially expressed genes that could be potentially used as biomarkers of PAH exposure of common invertebrate animal (like freshwater snail) would be a valuable resource for investigators interested in toxicology and biomonitoring of aquatic environments. Therefore, the aim of this research was to investigate effects of waterborne benzo[a]pyrene (B[a]P) exposure on mRNA expression in the pond snail’s (Lymnaea...
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A comparison of geometric analogues of holographic reduced representations, original holographic reduced representations and binary spatter codes
PublicationGeometric Analogues of Holographic Reduced Representations (GA HRR) employ role-filler binding based on geometric products. Atomic objects are real-valued vectors in n-dimensional Euclidean space and complex statements belong to a hierarchy of multivectors. The paper reports a battery of tests aimed at comparison of GA HRR with Holographic Reduced Representation (HRR) and Binary Spatter Codes (BSC). Firstly, we perform a test of...
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Two-phase optimizing approach to design assessments of long distance heat transportation for CHP systems
PublicationCogeneration or Combined Heat and Power (CHP) for power plants is a method of putting to use waste heat which would be otherwise released to the environment. This allows the increase in thermodynamic efficiency of the plant and can be a source of environmental friendly heat for District Heating (DH). In the paper CHP for Nuclear Power Plant (NPP) is analyzed with the focus on heat transportation. A method for effectivity and feasibility...
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Application of a hybrid mechanistic/machine learning model for prediction of nitrous oxide (N2O) production in a nitrifying sequencing batch reactor
PublicationNitrous oxide (N2O) is a key parameter for evaluating the greenhouse gas emissions from wastewater treatment plants. In this study, a new method for predicting liquid N2O production during nitrification was developed based on a mechanistic model and machine learning (ML) algorithm. The mechanistic model was first used for simulation of two 15-day experimental trials in a nitrifying sequencing batch reactor. Then, model predictions...
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Enhancing rheological muscle models with stochastic processes
PublicationPurpose: Biological musculoskeletal systems operate under variable conditions. Muscle stiffness, activation signals, and loads change during each movement. The presence of noise and different harmonic components in force production significantly influences the behaviour of the muscular system. Therefore, it is essential to consider these factors in numerical simulations. Methods: This study aims to develop a rheological mathematical...
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Expedited Metaheuristic-Based Antenna Optimization Using EM Model Resolution Management
PublicationDesign of modern antenna systems heavily relies on numerical opti-mization methods. Their primary purpose is performance improvement by tun-ing of geometry and material parameters of the antenna under study. For relia-bility, the process has to be conducted using full-wave electromagnetic (EM) simulation models, which are associated with sizable computational expendi-tures. The problem is aggravated in the case of global optimization,...
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Energy Management for PV Powered Hybrid Storage System in Electric Vehicles Using Artificial Neural Network and Aquila Optimizer Algorithm
PublicationIn an electric vehicle (EV), using more than one energy source often provides a safe ride without concerns about range. EVs are powered by photovoltaic (PV), battery, and ultracapacitor (UC) systems. The overall results of this arrangement are an increase in travel distance; a reduction in battery size; improved reaction, especially under overload; and an extension of battery life. Improved results allow the energy to be used efficiently,...
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Safety assessment of a concrete viaduct damaged by vehicle impact and an evaluation of the repair
PublicationDamage to lower parts of viaducts caused by impact from under-passing high vehicles is relatively frequent. One such incident, in which a viaduct was damaged by the impact from a truck with an improperly assembled hydraulic crane, is considered in this work. The analysis is based on a detailed object damage evaluation, 3D laser scanning, and numerical simulations. The aim of the study is to accurately model the vehicle impact into...
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An attempt to create a digital reconstruction of the Copper Ship = Próba cyfrowej rekonstrukcji kadłuba wraku Miedziowca
PublicationThis study presents an attempt to create a digital reconstruction of the W-5 shipwreck (the Copper Ship) based on data acquired by 3D scanning of structural components held at the National Maritime Museum in Gdańsk and on a physical reconstruction model of the ship’s hull. A digital reconstruction would facilitate analysis of various possible options for the structural design of the hull, and would enable the preparation of a model for...
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Tetracycline and ampicillin resistance of Escherichia coli strains of surface water origin: the potential for horizontal transfer of resistance genes = Oporność na tetracyklinę i ampicylinę szczepów Escherichia Coli wyizolowanych z wody powierzchniowej : możliwość horyzontalnego przenoszenia genów oporności
PublicationThe aim of this preliminary study was to assess the occurrence and molecular diversity of tetracycline and ampicillin resistance genes carried by Escherichia coli present in surface water. Bacterial strains were isolated from two watercourses (the Reda River and the Oliwski Stream) that influence the quality of coastal waters in the Gdańsk Bay (Northern Poland) by direct discharge. The bacterial drug susceptibility, tested against...
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THE GENE CLONING, OVEREXPRESSION, PURIFICATION AND BIOCHEMICAL CHARACTERISATION OF A NEW COLD-ADAPTED β–GALACTOSIDASE FROM ARTHROBACTER SP. VII-4
PublicationINTRODUCTION. β-Galactosidase [EC 3.2.1.23] is an enzyme that catalyzes the hydrolysis of O-glycosidic linkages in galactosides. It is commercially used in dairy industry for the production of milk with reduced lactose content. Potentially, the best method for lactose removal under cooling conditions should be carried out with a cold-adapted enzyme. AIM. The aim of this study was to determine the taxonomic affiliation of the isolate...
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Chemiluminogenic acridinium salts: A comparison study. Detection of intermediate entities appearing upon light generation
PublicationThe nine derivatives of acridine-9-carboxylic acid (CMADs) capable for chemiluminescence (CL), representing various classes of compounds were isolated in a chemically pure state (assessed by RP-HPLC) and identified using high resolution mass spectrometry (ESI-QTOF) and magnetic resonance (1H NMR) techniques. Among them are aryl acridinium esters, containing certainly selected and located substituents in both aromatic systems, an...
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Rotation Triggers Nucleotide-Independent Conformational Transition of the Empty β Subunit of F1-ATPase
PublicationF1-ATPase (F1) is the catalytic portion of ATP synthase, a rotary motor protein that couples proton gradients to ATP synthesis. Driven by a proton flux, the F1 asymmetric γ subunit undergoes a stepwise rotation inside the α3β3 headpiece and causes the β subunits’ binding sites to cycle between states of different affinity for nucleotides. These concerted transitions drive the synthesis of ATP from ADP and phosphate. Here, we study...
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Mechanics of Micro- and Nano-Size Materials and Structures
PublicationNanotechnology knowledge is always looking to expand its boundaries to achieve the mostsignificant benefit to human life and meet the growing needs of today. In this case, we can refer tomicro- and nanosensors in micro/nano-electromechanical systems (MEMS/NEMS). These electricaldevices can detect minimal physical stimuli up to one nanometer in size. Today, micro/nano-sensordevices are widely used in the...
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Near-Field Wireless Sensing of Plastics and Papers Using Frugal Peel-Off Passive Tag
PublicationThis article presents a novel frugal approach of testing plastics and papers using a near-field microwave sensing technique with a peel-off tag. The proposed sensing technique involves two electrical entities: the sensor, which may be regarded as a reader, and a disposable tag. The reader is a modified design of a gap-coupled microstrip line (GCML) sensor, while the passive tag is a standard double-ring complementary split-ring...
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A Parallax Shift Effect Correction Based on Cloud Height for Geostationary Satellites and Radar Observations
PublicationThe effect of cloud parallax shift occurs in satellite imaging, particularly for high angles of satellite observations. This study demonstrates new methods of parallax effect correction for clouds observed by geostationary satellites. The analytical method that could be found in literature, namely the Vicente et al./Koenig method, is presented at the beginning. It approximates a cloud position using an ellipsoid with semi-axes...
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The use of lightweight aggregate saturated with PCM as a temperature stabilizing material for road surfaces.
PublicationThis paper presents the possibility of adding lightweight building aggregates to increase the stability – mechanical as well as thermal - of constructions and road objects. This stability can be achieved through saturating the porous granules of aggregate with a phase-change material (PCM) that allows the accumulation of solar heat. Intense solar radiation, especially during the summer, can cause the asphalt on road surfaces, bridges...
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Fusion of Taq DNA polymerase with single-stranded DNA binding-like protein of Nanoarchaeum equitans—Expression and characterization
PublicationDNA polymerases are present in all organisms and are important enzymes that synthesise DNA molecules. They are used in various fields of science, predominantly as essential components for in vitro DNA syntheses, known as PCR. Modern diagnostics, molecular biology and genetic engineering need DNA polymerases which demonstrate improved performance. This study was aimed at obtaining a new NeqSSB-TaqS fusion DNA polymerase from the...
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Glucosinolates from lepidium peruvianum as potential antiamnestic drugs
PublicationLepidium peruvianum (maca) (Brassicaceae) is a naturally occurring plant mainly in the high Andes of Peru. In recent years, it has been intensively researched in terms of its influence on various diseases and towards health improvement. Alzheimer’s disease is an incurable disease that most often affects adults over the age of 60. As since 2003 the US Food and Drug Administration (FDA) did not approve any new drug for Alzheimer’s...
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H2O˙+ and OH+ reactivity versus furan: experimental low energy absolute cross sections for modeling radiation damage
PublicationRadiotherapy is one of the most widespread and efficient strategies to fight malignant tumors. Despite its broad application, the mechanisms of radiation-DNA interaction are still under investigation. Theoretical models to predict the effects of a particular delivered dose are still in their infancy due to the difficulty of simulating a real cell environment, as well as the inclusion of a large variety of secondary processes. This...
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RANS-based design optimization of dual-rotor wind turbines
PublicationPurpose An improvement in the energy efficiency of wind turbines can be achieved using dual rotors. Because of complex flow physics, the design of dual-rotor wind turbines (DRWTs) requires repetitive evaluations of computationally expensive partial differential equation (PDE) simulation models. Approaches for solving design optimization of DRWTs constrained by PDE simulations are investigated. The purpose of this study is to determine...
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Advanced sensitivity analysis of the impact of the temporal distribution and intensity of rainfall on hydrograph parameters in urban catchments
PublicationKnowledge of the variability of the hydrograph of outflow from urban catchments is highly important for measurements and evaluation of the operation of sewer networks. Currently, hydrodynamic models are most frequently used for hydrograph modeling. Since a large number of their parameters have to be identified, there may be problems at the calibration stage. Hence, sensitivity analysis is used to limit the number of parameters....
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Discussion of Derivability of Local Residual Stress Level from Magnetic Stray Field Measurement
PublicationThe NDT procedure dubbed ‘metal magnetic memory’ method and the related ISO 24497 standard has found wide industrial acceptance in some countries, mainly in Russia and China. The method has been claimed by some researchers (Roskosz and Bieniek in NDT&E Int 45:55–62, 2012; Wilson et al. in Sens Actuators A 135:381–387, 2007) as having potential for quantitative determination of local residual stress state in engineering structures,...
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Analysis of the Possibility of Using New Types of Protective Coatings and Abrasion-Resistant Linings under the Operating Conditions of the Spiral Classifier at KGHM Polska Miedź S.A. Ore Concentration Plant
PublicationA study was carried out to select the appropriate coatings for corrosion protection of the spiral classifier working at KGHM Polska Miedź S.A. Ore Concentration Plant. The abrasion resistance of selected protective coatings and wear-resistant linings was investigated using a DT-523 rotary abrasion tester with Taber CS-10 rubber abrasive discs. The average weight loss of the coatings after a cycle of 2000 revolutions was determined....
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Numerical Issues and Approximated Models for the Diagnosis of Transmission Pipelines
PublicationThe chapter concerns numerical issues encountered when the pipeline flow process is modeled as a discrete-time state-space model. In particular, issues related to computational complexity and computability are discussed, i.e., simulation feasibility which is connected to the notions of singularity and stability of the model. These properties are critical if a diagnostic system is based on a discrete mathematical model of the flow...
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Influence of external walls' thermal capacitance on indoor thermal comfort
PublicationThe doctoral thesis presents the results of numerical investigations on the influence of walls’ thermal capacitance on indoor thermal comfort. A proper set of thermal parameters of a building structure can considerably limit the heating / cooling demand, and passively increase the indoor thermal comfort. However the effect of building thermal capacitance on indoor conditions is complex and not always beneficial. Among a great number...
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CO2 capture through direct-contact condensation in a spray ejector condenser and T- junction separator
PublicationThe design principle underlying the steam condensation and CO2 purification in a gas power plant with a focus on reducing CO2 emissions encompasses the deployment of a spray ejector condenser (SEC) and separator. This innovative system facilitates direct-contact condensation of steam with non-condensable gas (CO2) by inter acting with a spray of subcooled water, seamlessly integrated with a T-junction separator mechanism aimed...
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Prediction of ship resistance with the use of Full-scale CFD simulations
PublicationIn recent years, the IMO has introduced new regulations to reduce the negative impact of ships on the natural environment. A particularly important step forcing technological innovations is the increasing requirement of ship energy efficiency. It is expressed by the Energy Efficiency Design Index (EEDI). Another important step towards green shipping is rising the required quality of fuel used for propulsion, so called Tier limits....
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A novel cold-active beta-D-galactosidase from the Paracoccus sp. 32d - gene cloning, purification and characterization
PublicationBeta-D-galactosidase (EC 3.2.1.23) catalyze the hydrolysis of terminal non-reducing beta-D-galactose residues in beta-D-galactosides. Cold-active beta-D-galactosidases have recently become a focus of attention of researchers and dairy product manufactures owing to theirs ability to: (I) eliminate of lactose from refrigerated milk for people afflicted with lactose intolerance, (II) convert lactose to glucose and galactose which...
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Molecularly targeted nanoparticles: an emerging tool for evaluation of expression of the receptor for advanced glycation end products in a murine model of peripheral artery disease
PublicationAbstract Background: Molecular imaging with molecularly targeted probes is a powerful tool for studying the spatio-temporal interactions between complex biological processes. The pivotal role of the receptor for advanced glycation end products (RAGE) in numerous pathological processes, aroused the demand for RAGE targeted imaging in various diseases. In the study, we evaluated the use of a diagnostic imaging agent for RAGE quantification...
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On the influence of shell element properties on the response of car model in crash test
PublicationIt goes without saying that numerical simulations play important role in the modern engineering practice. Contemporary CAD environments combined with FEM solvers, along with computer power of modern processors, give the engineer fast and efficient tool. Ultimately, however it is the user alone who is responsible for the correctness of the results. As long as the FEM calculations remain in the sphere of academic exercise, the inevitable...
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Measurement Campaign and Mathematical Model Construction for the Ship Zodiak Magnetic Signature Reproduction
PublicationThe paper presents the partial work done within the framework of the EDA Siramis II project focused on magnetic signature reproduction of ships. Reproduction is understood here as the ability to determine the magnetic anomaly of the local Earth magnetic field in any direction and at any measurement depth due to the presence of the analysed object. The B-91 type hydrographic ship Zodiak was selected as the real case study. The work...
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Modelling of laminated glass PVB walls of buildings exposed to vehicle impact with different speeds
PublicationThis paper presents an analytical model, developed for laminated glass subjected to a low-velocity impact. It has the ability to capture glass cracks as well as large non-linear deformations. It is based mathematically on the firstorder deformation concept, which considers the effect of membrane and transverse shear as well as bending. This theory uses damage mechanics to capture the glass cracking. For this purpose, several experiments...