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Search results for: INTERACTING HOLES
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Interaction of cisplatin and two potential antitumoral platinum(ii) complexes with a model lipid membrane: a combined NMR and MD study
PublicationIn this study, the interaction of cisplatin (1) and two potential antitumoral Pt(II) complexes (2 and 3) with a model DMPC bilayer was investigated by multinuclear NMR spectroscopy and MD simulations in order to understand its implication for the different antitumoral properties shown by the three complexes. In particular, 31P, 13C and 2H solid state NMR experiments were performed to obtain information on the phase structure, phase...
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Influence of pitting corrosion on fatigue and corrosion fatigue of ship and offshore structures. Part II: Load - pit crack interaction
PublicationIn the paper has been discussed influence of stresses on general corrosion rate and corrosion pit nucleation and growth rate, whose presence has been questioned by some authors but accepted by most of them. Influence of pit walls roughness on fatigue life of a plate suffering pit corrosion and presence of so called "non damaging" pits which never lead to initiation of fatigue crack, has been presented. Possibility of prediction...
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An evaluation of sucrose as a possible contaminant in e-liquids for electronic cigarettes by hydrophilic interaction liquid chromatography–tandem mass spectrometry
PublicationThe influence of sucrose combustion products on smoking and nicotine addiction is still controversial because the presence of the sucrose may be treated as a source of aldehydes and organic acids. In e-liquids used as refills for electronic cigarettes, which are made primarily of poly(propylene glycol), glycerine and ethanol, sucrose may be present at trace levels, and its impact on mainstream smoke formation, and hence on human...
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Phospholipid-functionalized gold electrode for cellular membrane interface studies - interactions between DMPC bilayer and human cystatin C
PublicationThis work describes the electrochemical studies on the interactions between V57G mutant of human cystatin C (hCC V57G) and membrane bilayer immobilized on the surface of a gold electrode. The electrode was modified with 6-mercaptohexan-1-ol (MCH) and 1,2-dimyristoyl-sn-glycero-3-phosphocholine (DMPC). DMPC was used as a membrane mimetic for monitoring electrochemical changes resulting from the interactions between the functionalized...
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Interactions of protons with furan molecules studied by collision-induced emission spectroscopy at the incident energy range of 50–1000 eV
PublicationInvestigations of the ion-molecule reactions provide insight into many fields ranging from the stellar wind interaction with interstellar media, up to medicine and industrial applications. Besides the applications, the understanding of these processes is itself a problem of fundamental importance. Thus, interactions of protons with the gas-phase furan molecules have been investigated for the first time in the energy range of 50–1000...
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Enhancing seismic performance of rigid and semi-rigid connections equipped with SMA bolts incorporating nonlinear soil-structure interaction
PublicationNowadays, using smart connections can improve the performance of buildings with some recentering features that are from the superelastic behavior of Shape Memory Alloys (SMAs). It seems that there is different rigidity between the designed connection and the real one in Steel Moment-Resisting Frames (SMRFs), which can be considered as a problematic issue due to the importance of connections in seismic performance assessment. This...
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The impact of interactions between polyphenolic antioxidants on the redox-related chemical and biological properties of their mixtures – the extension of food synergy concept.
PublicationThe results of studies indicate that chemopreventive efficiency of isolated phytochemicals is lower than that of polyphenol-rich foods. This discrepancy has been ascribed to the food synergy concept that assumes additive or even synergistic influence of different food ingredients on human health. The results presented in the dissertation made it possible to propose an alternative and innovative explanation of these observations. The...
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Potential Skyrmion Host Fe(IO3)3: Connecting Stereoactive Lone-Pair Electron Effects to the Dzyaloshinskii-Moriya Interaction
PublicationMagnetic skyrmions, which are topologically distinct magnetic spin textures, are gaining increased attention for their unique physical properties and potential applications in spintronic devices. Here we present a design strategy for skyrmion host candidates based on combinations of magnetic spin, asymmetric building units having stereoactive lone-pair electrons, and polar lattice symmetry. To demonstrate the viability of the proposed...
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The Analysis of Overall Ship Fuel Consumption in Acceleration Manoeuvre using Hull-Propeller-Engine Interaction Principles and Governor Features
PublicationThe problem of reduction of greenhouse gas emissions in shipping is currently addressed by many research works and related industries. There are many existing and visionary technologies and ideas, which are conceptually defined or practically realised. This goal can be achieved in different ways, and reducing fuel consumption is one of the major methods. In these circumstances, the aim of this study is to analyse the possibility...
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Adaptation of the arbitrary Lagrange–Euler approach to fluid–solid interaction on an example of high velocity flow over thin platelet
PublicationThe aim of this study is to analyse the behaviour of a thin plate with air flow velocities of 0.3–0.9 Ma. Data from the experiment and numerical tools were used for the analysis. For fluid–solid interaction calculations, the arbitrary Lagrange–Euler approach was used. The results of the measurements are twofold. The first one is the measurement of the flow before and after vibrating plate, i.e. pure flow plate, and the second consists...
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The effect of chemical modifications on rheologicalproperties of collagen from of Baltic cod (Gadus morhua)skin stabilized by interaction with κ-carrageenan.
PublicationZbadano wpływ stężenia aldehydu glutarowego i EDC N-[3-(dimetyloamino)propylo]-N'-etylokarbodiimid na reologiczne właściwości kompleksu k-karagenu z kolagenem wydzielonym ze skór dorsza bałtyckiego (Gadus morhua) 0,5 M roztworem kwasu octowego i wytworzonych z nich błon. Stwierdzono, że dodanie do dyspersji aldehydu glutarowego, którego stężenie zmieniano od 0,05 do 0,2% powodowało natychmiastowy wzrost jej lepkości. Dodatek aldehydu...
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Interplay of hydrogen bonding and aromatic ring interactions in supramolecular complexes of phenazine with N,N'-bis(2-pyridyl)aryldiamines
PublicationOtrzymano pięć krystalicznych kompleksów fenazyny z N,N'-bis(2-pirydylo)arylodiaminami i N'N'-difenylo-1,4-diamino-benzenem o różnej stechiometrii. Badania struktur tych kompleksów za pomocą metod rentgenograficznych wykazały, że powiązane wiązaniami wodorowymi typu NH...N cząsteczki fenazyny i arylodiamin układają się w stosy, które stabilizowane są poprzez oddziaływaniami typu π-π płaszczyzna-krawędź pierścieni aromatycznych....
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Vibrational inelastic electron-H2 scattering revisited: numerically converged coupled channels space frame calculations with model interaction
PublicationZderzeniowe wzbudzenie niższych oscylacyjnych poziomów molekuły H2 (^1Σ^+,g) przez elektrony o niskiej energii. Obliczenia wykonano przy użyciu empirycznego modelowego potencjału oraz przez rozwiązanie równania rozpraszania dwukanałowego w układzie współrzędnych, związanych z molekułą.
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Artificial Neural Network based fatigue life assessment of riveted joints in AA2024 aluminum alloy plates and optimization of riveted joints parameters
PublicationThe objective of this paper is to provide the fatigue life of riveted joints in AA2024 aluminum alloy plates and optimization of riveted joints parameters. At first, the fatigue life of the riveted joints in AA2024 aluminum alloy plates is obtained by experimental tests. Then, an artificial neural network is applied to estimate the fatigue life of riveted lap joints based on the number of lateral and longitudinal holes, punch pressure,...
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Low-energy positron scattering from gas-phase pyrimidine: A quantum treatment of the dynamics and a comparison with experiments
PublicationWe are reporting detailed quantum scattering calculations that describe the diffusion of a beam of low-energy positrons interacting with the pyrimidine target as a gas-phase partner. The calculations have employed an essentially ab initio model for the short-range correlation interaction and for the electrostatic interaction of an impinging positron and the electron+nuclear structure of the target molecule at its equilibrium geometry.
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Novel Cell Permeable Polymers of N-Substituted L-2,3-Diaminopropionic Acid (DAPEGs) and Cellular Consequences of Their Interactions with Nucleic Acids
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Microwave plasma treatment of simulated biomass syngas: Interactions between the permanent syngas compounds and their influence on the model tar compound conversion
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Interaction of Ionomers and Polyelectrolytes with Divalent Transition Metal Cations (Cu2+ and VO2+): A Study by Electron Spin Resonance (ESR) Spectroscopy and Viscosimetry
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Direct use of point clouds in real-time interaction with the cultural heritage in pandemic and post-pandemic tourism on the case of Kłodzko Fortress
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Interactive assessment of lignite and bamboo-biochar for geochemical speciation, modulation and uptake of Cu and other heavy metals in the copper mine tailing
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Biochar-mediated transformation of titanium dioxide nanoparticles concerning TiO2NPs-biochar interactions, plant traits and tissue accumulation to cell translocation
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Long range molecular dynamics study of interactions of the eukaryotic glucosamine-6-phosphate synthase with fructose-6-phosphate and UDP-GlcNAc
PublicationGlucosamine-6-phosphate synthase (EC 2.6.1.16) is responsible for catalysis of the first and practically irreversible step in hexosamine metabolism. The final product of this pathway, uridine 5 diphospho Nacetyl- d-glucosamine (UDP-GlcNAc), is an essential substrate for assembly of bacterial and fungal cell walls. Moreover, the enzyme is involved in phenomenon of hexosamine induced insulin resistance in type II diabetes, which...
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3D Model Preparing Patterns for Interactive Urban Visualization - Guidelines for Graphic Designers Preparing 3D Models for Virtual Reality Applications
PublicationWhile working on architectural visualizations, the software developer often has to work with graphic designers who create models in a different environment what can cause many complications. For this reason, it is very important to have some guidelines which can protect both the developer and the designer from commixing mistakes. The paper presents a list of such guidelines based on the authors’ experience. The reader can treat...
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Machine Learning Assisted Interactive Multi-objectives Optimization Framework: A Proposed Formulation and Method for Overtime Planning in Software Development Projects
PublicationMachine Learning Assisted Interactive Multi-objectives Optimization Framework: A Proposed Formulation and Method for Overtime Planning in Software Development Projects Hammed A. Mojeed & Rafal Szlapczynski Conference paper First Online: 14 September 2023 161 Accesses Part of the Lecture Notes in Computer Science book series (LNAI,volume 14125) Abstract Software development project requires proper planning to mitigate risk and...
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Computational analysis of substituent effects on proton affinity and gas-phase basicity of TEMPO derivatives and their hydrogen bonding interactions with water molecules
PublicationThe study investigates the molecular structure of 2,2,6,6-tetramethylpiperidine-1-oxyl (TEMPO) and its derivatives in the gas phase using B3LYP and M06-2X functional methods. Intermolecular interactions are analyzed using natural bond orbital (NBO) and atoms in molecules (AIM) techniques. NO2-substituted TEMPO displays high reactivity, less stability, and softer properties. The study reveals that the stability of TEMPO derivatives...
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Integrating modelling, simulation and data management tools to create a planning support system for the improvement of air quality by urban planning solutions
PublicationThe urbanization pressure requires urban planners, designers, and policy makers to be more responsive to the challenges related to improving the quality of the urban environment and the living conditions of the inhabitants. One of the many environmental issues that need to be taken into account is urban air pollution. As the process of urban ventilation and air pollution dis-persion is significantly affected by the urban layout,...
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Fluorescence studies by quenching and protein unfolding on the interaction of bioactive compounds in water extracts of kiwi fruit cultivars with human serum albumin
PublicationThe main aim of this investigation was to characterize new kiwi fruit cultivars after cold storage treatment and to determine the similarities and differences between them, using spectroscopic methods. The chemometric comparison of kiwi fruit cultivars based on physicochemical indices during cold storage was carried out. All kiwi fruit cultivars showed a high level of correlation between the contents of phenolic compounds (polyphenols,...
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π-Stacking attraction vs. electrostatic repulsion: competing supramolecular interactions in a tpphz-bridged Ru(ii)/Au(iii) complex
PublicationThe synthesis and characterization of a mixed metal ruthenium(II)/gold(III) complex bridged by tetrapyridophenazine (tpphz) are described. It is isostructural and isoelectronic to the well-known photocatalysts with palladium(II) or platinum(II). Concentration dependent 1H-NMR spectroscopy and XRD studies show that the electrostatic repulsion between the gold(III) moieties exceeds the attractive π-stacking interaction. Theoretical...
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Natural fish oil improves the differentiation and maturation of oligodendrocyte precursor cells to oligodendrocytes in vitro after interaction with the blood–brain barrier
PublicationThe blood–brain barrier (BBB) tightly controls the microenvironment of the central nervous system (CNS) to allow neurons to function properly. Additionally, emerging studies point to the beneficial effect of natural oils affecting a wide variety of physiological and pathological processes in the human body. In this study, using an in vitro model of the BBB, we tested the influence of natural fish oil mixture (FOM) vs. borage oil...
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Machine learning-based prediction of seismic limit-state capacity of steel moment-resisting frames considering soil-structure interaction
PublicationRegarding the unpredictable and complex nature of seismic excitations, there is a need for vulnerability assessment of newly constructed or existing structures. Predicting the seismic limit-state capacity of steel Moment-Resisting Frames (MRFs) can help designers to have a preliminary estimation and improve their views about the seismic performance of the designed structure. This study improved data-driven decision techniques in...
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Beyond the helium buffer: 12C−2 rotational cooling in cold traps with H2 as a partner gas: interaction forces and quantum dynamics
Publicationabstract = { The scattering cross-sections and corresponding rate coefficients for rotationally inelastic collisions of $^{12}$C$_2$^-$ ($^2 \Sigma_g^+$) with H$_2$ ($^1 \Sigma_g^+$) are presented over a broad range of cold-trap temperatures. They have been calculated using quantum scattering theory that employs a new ab initio potential energy surface. The rate coefficients for the inelastic processes in the anionic partner are...
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Discrepancies in determination of biogenic amines in beer samples by reversed phase and hydrophilic interaction liquid chromatography coupled with tandem mass spectrometry
PublicationBiogenic amines (BAs) are nitrogenous organic bases occurring mainly in fermented food and beverages as a result of free amino acids bacterial decarboxylation. The reversed phase liquid chromatography (RPLC) and hydrophilic interaction liquid chromatography (HILIC) based methods were compared in terms of usefulness for determination of BAs in beer samples. Analysis of BAs with the use of RPLC method were carried out after their...
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Enhancing Seismic Performance of Semi-rigid Connection Using Shape Memory Alloy Bolts Considering Nonlinear Soil–Structure Interaction
PublicationSteel Moment-Resisting Frames (SMRFs) have their lateral resistance for their rigid connections, while real conditions have shown that the rigidity of a connection depends on the bolts and the end-plate thickness, which may not provide the assumed rigidity in design process. In this research, the main goal is to enhance the semi-rigid connections using shape memory alloy (SMA) bolts and explore their effects on the seismic limit-state...
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Noncentrosymmetric Triangular Magnet CaMnTeO6: Strong Quantum Fluctuations and Role of s0 versus s2 Electronic States in Competing Exchange Interactions
PublicationNoncentrosymmetric triangular magnets offer a unique platform for realizing strong quantum fluctuations. However, designing these quantum materials remains an open challenge attributable to a knowledge gap in the tunability of competing exchange interactions at the atomic level. Here, a new noncentrosymmetric triangular S = 3/2 magnet CaMnTeO6 is created based on careful chemical and physical considerations. The model material...
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Formation of Secondary and Supersecondary Structure of Proteins as a Result of Coupling Between Local and Backbone-Electrostatic Interactions: A View Through Cluster-Cumulant Scope
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Interactions between Marek’s disease virus Rispens/CVI988 vaccine strain and adenovirus field strain in chicken embryo fibroblast (CEF) cultures
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Analysis of interactions responsible for vasopressin binding to human neurohypophyseal hormone receptors—molecular dynamics study of the activated receptor–vasopressin–Gα systems
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Current understanding of the effects of inspiratory resistance on the interactions between systemic blood pressure, cerebral perfusion, intracranial pressure, and cerebrospinal fluid dynamics
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Interactions of N-alkyl-N-methylmorpholinium based ionic liquids with acetonitrile studied by density and velocity of sound measurements and molecular dynamics simulations
PublicationMorpholinium-based ionic liquids (ILs) and their mixtures with polar co-solvents are an interesting class of emerging electrolytes in electrochemistry that is relatively poorly studied. In this work, densities and sound velocities of four ILs, N-ethyl-N-methylmorpholinium tetrafluoroborate, N-butyl-N-methylmorpholinium tetrafluoroborate, N-octyl-N-methylmorpho-linium tetrafluoroborate and N-decyl-N-methylmorpholinium tetrafluoroborate...
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Drug-drug interaction potential of antitumor acridine agent C-1748: The substrate of UDP-glucuronosyltransferases 2B7, 2B17 and the inhibitor of 1A9 and 2B7
PublicationBackground The compound 9-(2′-hydroxyethylamino)-4-methyl-1-nitroacridine (C-1748), the promising antitumor agent developed in our laboratory was determined to undergo phase I metabolic pathways. The present studies aimed to know its biotransformation with phase II enzymes – UDP-glucuronosyltransferases (UGTs) and its potential to be engaged in drug-drug interactions arising from the modulation of UGT activity. Methods UGT-mediated...
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New Concept of Numerical Ship Motion Modelling for Total Ship Operability Analysis by Integrating Ship and Environment Under One Overall System
PublicationThe paper presents a new concept of overall ship motion modelling for application to total ship operability. The delivered model is a multi-phase and includes both submerged part of ship’s hull and the surrounding water as a unique body. The Discrete Finite Element Method is applied. The model is successfully examined and illustrated for a selected AHTS.
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Designing digital displays and interactive media in today’s cities by night. Do we know enough about attracting attention to do so?
PublicationWith the huge transformation in the development of digital screen technology and its consistently decreasing cost, digital billboards are progressively replacing traditional static, two-dimensional poster advertisements in our cities1. Previously, due to the substantial expenditure involved, they were only available to major international brands with vast promotional resources to build their brand fame. Today, however, they are...
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Similarities and differences in d6 low-spin ruthenium, rhodium and iridium half-sandwich complexes: synthesis, structure, cytotoxicity and interaction with biological targets
PublicationIn this paper, we discussed the similarities and diferences in d6 low-spin half-sandwich ruthenium, rhodium and iridium complexes containing 2,2′-biimidazole (H2biim). Three new complexes, {[RuCl(H2biim)(η6 -p-cymene)]PF6}2·H2O (1), [(η5 - Cp)RhCl(H2biim)]PF6 (2), and [(η5 -Cp)IrCl(H2biim)]PF6 (3), were fully characterized by CHN, X-ray difraction analysis, UV–Vis, FTIR, and 1 H, 13C and 15N NMR spectroscopies. The complexes exhibit...
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Spectroscopic studies on physicochemical properties of selected unsymmetrical bisacridine derivatives and NMR analysis of their interactions with the model sequence Pu22 aided by molecular dynamics
PublicationIn recent years, new promising acridine derivatives have appeared, belonging to the unsymmetrical bisacridines (UAs) family with high anticancer activity. Both their physicochemical properties and their mechanism of action at the molecular level have not been thoroughly analyzed so far. Four derivatives were selected for the study, termed as: C-2028, C-2041, C-2045 and C-2053. The first aim of this work was to determine the protonation...
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Tweet you right back: Follower anxiety predicts leader anxiety in social media interactions during the SARS-CoV-2 pandemic
PublicationRecent research has shown that organizational leaders’ tweets can influence employee anxiety. In this study, we turn the table and examine whether the same can be said about followers’ tweets. Based on emotional contagion and a dataset of 108 leaders and 178 followers across 50 organizations, we infer and track state- and trait-anxiety scores of participants over 316 days, including pre- and post the onset of the SARS-CoV-2 pandemic...
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The interaction parameters for solutions of n-butylurea in aqueous solutions of N-methylacetamide – The volumetric and compressibility studies between 288.15 K and 308.15 K
PublicationDensities and speed of sound were measured for solutions of n-butylurea in aqueous solution of Nmethylacetamide 2, 4, 6 and 8 (mol/kg) at T = (288.15, 298.15 and 308.15) K. From these data the apparent molar volumes, Vf, the apparent molar isentropic compressions, KSf, of the solute were determined. The concentration dependencies of the calculated quantities have been used to obtain the standard partial molar parameters. The latter...
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The effect of sunscreen 4‐methylbenzylidene camphor in different and reproductive models, its bioaccumulation and molecular effects on ligand‐receptor interaction, and protein expression
Publication4-Methylbenzylidene camphor (4-MBC) is a photo-absorbing UV filter prevalently used in cosmetics, which can be absorbed into circulation and cause systemic effects. 4-MBC is continued to be released in the environment despite the growing knowledge about its bioaccumulation and endocrine disrupting effects. Previous reviews have mentioned UV-filter together but this review considers 4-MBC alone, due to its prevalence and concerning...
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Machine learning-based prediction of residual drift and seismic risk assessment of steel moment-resisting frames considering soil-structure interaction
PublicationNowadays, due to improvements in seismic codes and computational devices, retrofitting buildings is an important topic, in which, permanent deformation of buildings, known as Residual Interstory Drift Ratio (RIDR), plays a crucial role. To provide an accurate yet reliable prediction model, 32 improved Machine Learning (ML) algorithms were considered using the Python software to investigate the best method for estimating Maximum...
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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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DYNAMIC ANALYSIS OF THE IMPACT OF VIBRATION ON HISTORICAL BUILDINGS - AN OWN PROJECT OF EXTERNAL STAIRCASE
PublicationThis article presents numerical simulations that concern modeling of interaction of the external staircase’s construction with the observation deck on historic water tower located at Gdansk University of Technology. The interaction occurring according to various methods of the staircase's construction support on the wall of the historic tower was compared. The external staircase that allows for entering onto the monument was subjected...