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Search results for: biomolecular interactions
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Visualizing spatially decomposed intermolecular correlations in the infrared spectra of aprotic liquids
PublicationInfrared (IR) spectroscopy is commonly used to study intermolecular interactions in the liquid phase, including solvation phenomena. On the other hand, ab initio molecular dynamics (AIMD) simulations offer the possibility to obtain IR spectra from first principles. Surpassing the experiment, AIMD simulations can deliver additional information on the spatial intermolecular correlations underlying the IR spectrum of the liquid. Although...
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Performance of the AMOEBA Water Model in the Vicinity of QM Solutes: A Diagnosis Using Energy Decomposition Analysis
PublicationThe importance of incorporating solvent polarization effects into the modeling of solvation processes has been well-recognized, and therefore a new generation of hybrid quantum mechanics/molecular mechanics (QM/MM) approaches that accounts for this effect is desirable. We present a fully self-consistent, mutually polarizable QM/MM scheme using the AMOEBA force field, in which the total energy of the system is variationally minimized...
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Giżycko 2017- video data - pedestrian, bicycles, vehicles
Open Research DataGiżycko 2017- video data - pedestrian, bicycles, vehicles
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Structural and dynamic insights on the EmrE protein with TPP+ and related substrates through molecular dynamics simulations
PublicationEmrE is a bacterial transporter protein that forms an anti-parallel homodimer with four transmembrane helices in each monomer. EmrE transports positively charged aromatic compounds, such as TPP+ and its derivatives. We performed molecular dynamics (MD) simulations of EmrE in complex with TPP+, MeTPP+, and MBTPP+ embedded in a membrane. The detailed molecular properties and interactions were analysed for all EmrE-ligand complexes....
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Highly effective asphaltene-derived adsorbents for gas phase removal of volatile organic compounds
PublicationA novel nitrated asphaltene-derived adsorbent (Asf-Nitro) was prepared using facile isolation and modification procedures. The successful modification was confirmed by Fourier-transform infrared spectroscopy (FTIR). The nitrated adsorbent was evaluated in terms of dispersive and specific interactions, Lewis acid-base properties and adsorption isotherms by means of inverse gas chromatography (IGC). Nitration was found to be extremely...
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Text Mining Algorithms for Extracting Brand Knowledge; The fashion Industry Case
PublicationBrand knowledge is determined by customer knowledge. The opportunity to develop brands based on customer knowledge management has never been greater. Social media as a set of leading communication platforms enable peer to peer interplays between customers and brands. A large stream of such interactions is a great source of information which, when thoroughly analyzed, can become a source of innovation and lead to competitive advantage....
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Legionów 2020 - video data - pedestrian, bicycles, vehicles
Open Research DataLegionów 2020 - video data - pedestrian, bicycles, vehicles
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Lipsko 2018 - video data - pedestrian, bicycles, vehicles
Open Research DataLipsko 2018 - video data - pedestrian, bicycles, vehicles
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Pharmacomicrobiomics of cell-cycle specific anti-cancer drugs – is it a new perspective for personalized treatment of cancer patients?
PublicationIntestinal bacteria are equipped with an enzyme apparatus that is involved in the active biotrans-formation of xenobiotics, including drugs. Pharmacomicrobiomics, a new area of pharmacology, analyses interactions between bacteria and xenobiotics. However, there is another side to the coin. Pharmacotherapeutic agents can significantly modify the microbiota, which consequently affects their efficacy. In this review, we comprehensively...
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Application of bioassays in studies on the impact of pharmaceuticals on the environment
PublicationDrug interactions are often desirable particularly in medicine, when treatment of a patient requires using a mixture of drugs in specific doses to produce the adequate therapeutic effect. Unfortunately, interactions between drugs in the environment are not as desirable, despite the fact that drugs are present in the environment at low concentration levels [1]. Pharmaceuticals are present in the environment in a mixture of compounds,...
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Neutral Dissociation of Pyridine Evoked by Irradiation of Ionized Atomic and Molecular Hydrogen Beams
PublicationThe interactions of ions with molecules and the determination of their dissociation patterns are challenging endeavors of fundamental importance for theoretical and experimental science. In particular, the investigations on bond-breaking and new bond-forming processes triggered by the ionic impact may shed light on the stellar wind interaction with interstellar media, ionic beam irradiations of the living cells, ion-track nanotechnology,...
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Comparative analysis of mRNA transcripts of HT-29 cell line expressed in identical quantities for pathogenic E. coli strains UM146 and UM147 with control Escherichia coli Nissle 1917
PublicationAim of study was comparative analysis of mRNA transcripts of HT-29 cell line, expressed in identical quantities for the combination of pathogenic and non-pathogenic Escherichia coli strains. HT-29 confluent monolayers infection with two pathogenic E. coli strains UM146 and UM147 resulted in two sets of mRNA transcripts that were identical with RNA transcripts obtained for non-pathogenic one strain E. coli Nissle 1917. In this study...
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New Carvone-Based Deep Eutectic Solvents for Siloxanes Capture from Biogas
PublicationDuring biogas combustion, siloxanes form deposits of SiO2 on engine components, thus shortening the lifespan of the installation. Therefore, the development of new methods for the purification of biogas is receiving increasing attention. One of the most effective methods is physical absorption with the use of appropriate solvents. According to the principles of green engineering, solvents should be biodegradable, non-toxic, and...
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Cyclodextrin polymers as efficient adsorbents for removing toxic non-biodegradable pimavanserin from pharmaceutical wastewaters
PublicationPresence of even small amount of active pharmaceutical ingredients in the environment carries risks tohuman and animal health, presenting an important issue. The paper presents issues related to the newdrug - pimavanserin (PMV). Biological treatment efficiency of pimavanserin (PMV) was evaluated usinglab-scale Sequencing Batch Reactor (SBR). It has been shown to have a negative effect on aquatic or-ganisms by classifying it as...
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Hydration of aprotic donor solvents studied by means of FTIR spectroscopy
PublicationThe paper attempts to explain the mutual influence of nonpolar and electron-donor groups on solute hydration,the problem of big importance for biological aqueous systems. Aprotic organic solvents have been used asmodel solutes, differing in electron-donating power. Hydration of acetonitrile, acetone, 2-butanone, andtriethylamine has been studied by HDO and (partially) H2O spectra. The quantitative version of...
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Why the solvation water around proteins is more dense than bulk water
PublicationThe main aim of this work is to propose a rational explanation of commonly observed phenomenon of increasing water density within solvation shell of proteins. We have observed that geometry of the water-water hydrogen bond network within solvation layer differs from the one in bulk water and it is the effect of interactions of water molecules with protein surface. Altered geometry of the network reflects changes in the structure...
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Why the Solvation Water around Proteins Is More Dense than Bulk Water
PublicationThe main aim of this work is to propose a rational explanation of the commonly observed phenomenon of increasing water density within solvation shell of proteins. We have observed that the geometry of the water–water hydrogen bond network within solvation layer differs from the one in bulk water, and it is the result of interactions of water molecules with protein surface. Altered geometry of the network reflects changes in the...
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Wołów 2019- video data - pedestrian, bicycles, vehicles
Open Research DataWołów 2019 - video data - pedestrian, bicycles, vehicles
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Hydrogen Bonds in Blends of Poly(N-isopropylacrylamide), Poly(N-ethylacrylamide) Homopolymers, and Carboxymethyl Cellulose
PublicationRecently, it was reported that the physical crosslinking exhibited by some biopolymers could provide multiple benefits to biomedical applications. In particular, grafting thermoresponsive polymers onto biopolymers may enhance the degradability or offer other features, as thermothickening behavior. Thus, different interactions will affect the different hydrogen bonds and interactions from the physical crosslinking of carboxymethyl...
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Recent advances in compatibilization strategies of wood-polymer composites by isocyanates
PublicationWood-polymer composites technologies are gaining more and more attention in the scientific community, positively affecting the increase in their industrial applications, for example, automotive, building, 3D printing, etc. Many research works are focused on the improvement in matrix–lignocellulosic filler interactions to produce highly filled composites with satisfying performance properties. In this field of research, using isocyanates...
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Aggregation of nonionic surfactants in imidazolium ionic liquids
PublicationMicellar aggregation of surfactants in aqueous solutions has been described in terms of the balance between dispersive interactions of the hydrocarbon part of the amphiphilic molecule, and the hydration and electrostatic repulsive effects of hydrophilic head group. Changing the interactions by replacing water with another polar solvent, such as amides or glycols, has been studied to a smaller extent (Singh, Saleem et al. 1980;...
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Numerical Studies on Propellers in Open Water and behind Hulls aiming to support the Evaluation of Propulsion Tests
PublicationA RANS based numerical analysis of propellers can contribute considerably to our understanding of propeller/hull interaction. It may also allow for a review of scaling procedures on results from experimental fluid dynamics (EFD). Using various RANS codes (Fluent, CFX, STAR-CCM+ and FreSCo+) on common test cases the authors first focused on propeller open water (POW) calculations. Next we simulated the propeller hull interaction...
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Transition dipole moment functions of the KRb molecule
Open Research DataElectronic transition dipole moment functions (TDMF) have been calculated for the singlet (s) and triplet (t) Sigma+ (S+), Pi (P), and Delta (D) electronic states of the KRb molecule. TDMFs are needed in understanding processes like photodissociation, photoassociation, cooling, and trapping of molecules. All results of the transition dipole moments...
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Permanent dipole moment functions of the KRb molecule
Open Research DataElectronic permanent dipole moment functions (PDMF) have been calculated for the singlet (s) and triplet (t) Sigma+, Sigma-, Pi, and Delta electronic states of the KRb molecule. PDMFs are needed in understanding processes like photodissociation, photoassociation, cooling, and trapping of molecules. All results of the permanent dipole moments have been...
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Superconductivity in a breathing kagome metals ROs2 (R = Sc, Y, Lu)
PublicationWe have successfully synthesized three osmium-based hexagonal Laves compounds ROs2 (R = Sc, Y, Lu), and discussed their physical properties. LeBail refinement of pXRD data confirms that all compounds crystallize in the hexagonal centrosymmetric MgZn2- type structure (P63/mmc, No. 194). The refined lattice parameters are a = b = 5.1791(1) Å and c = 8.4841(2) Å for ScOs2, a = b = 5.2571(3) Å and c = 8.6613(2) Å for LuOs2 and a =...
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The evaluation of eGlasses eye tracking module as an extension for Scratch
PublicationIn this paper we present the possibility of using eGlasses eye tracking module as an extension for Scratch programming tool which is a visual programming language supporting computer skills learning. The main concept behind this project is to setup the interface for rapid interaction design. Eye tracking is a powerful tool for hands free communication but for that requires a dedicated software. This software is rarely tailored...
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Psychological capital and happiness at work: The mediating role of employee thriving in multinational corporations
PublicationWorking in multicultural work environments of multinational corporations (MNCs) creates challenges whose expected impact on happiness is equivocal. In the following paper, we examine the relationship between psychological capital and happiness at work in the specific MNCs’ context. We assume that thriving (eudemonic well-being) at work fosters individuals’ development and enhances their happiness composed of both the affective...
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Enhanced susceptibility of SARS-CoV-2 spike RBD protein assay targeted by cellular receptors ACE2 and CD147: Multivariate data analysis of multisine impedimetric response
PublicationSevere acute respiratory syndrome coronavirus 2 (SARS-CoV-2) enters the cells through the binding of spike protein to the host cell surface-expressing angiotensin-converting enzyme 2 (ACE2) or by endocytosis mediated by extracellular matrix metalloproteinase inducer (CD147). We present extended statistical studies of the multisine dynamic electrochemical impedance spectroscopy (DEIS) revealing interactions between Spike RBD and...
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Strzegom 2019 - video data - pedestrian, bicycles, vehicles
Open Research DataStrzegom 2019 - video data - pedestrian, bicycles, vehicles
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Człuchów 2019 - video data - pedestrian, bicycles, vehicles
Open Research DataCzłuchów 2019 - video data - pedestrian, bicycles, vehicles
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Multimedia polysensory integration training system dedicated to children with educational difficulties
PublicationThis paper aims at presenting a multimedia system providing polysensory train- ing for pupils with educational difficulties. The particularly interesting aspect of the system lies in the sonic interaction with image projection in which sounds generated lead to stim- ulation of a particular part of the human brain. The system architecture, video processing methods, therapeutic exercises and guidelines for children’s interaction...
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Wałcz 2018 - video data - pedestrian, bicycles, vehicles
Open Research DataWałcz DK 10 - 2018 - video data - pedestrian, bicycles, vehicles
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Numerical investigation of multiphase blood flow coupled with lumped parameter model of outflow
PublicationPurpose The purpose of this paper is the application of the computational fluid dynamics model simulating the blood flow within the aorta of an eight-year-old patient with Coarctation of Aorta. Design/methodology/approach The numerical model, based on commercial code ANSYS Fluent, was built using the multifluid Euler–Euler approach with the interaction between the phases described by the kinetic theory of granular flow (KTGF). Findings A...
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Influence of S-Oxidation on Cytotoxic Activity of Oxathiole-Fused Chalcones
PublicationSynthesis, in vitro cytotoxic activity, and interaction with tubulin of oxidized, isomeric 1-(5-alkoxybenzo[d] [1,3]oxathiol-6-yl)-3-phenylprop-2-en-1-ones and 1-(6- alkoxybenzo[d][1,3]oxathiol-5-yl)-3-phenylprop-2-en-1- ones are described. Most of the compounds demonstrated cytotoxic activity at submicromolar concentrations. It was found that oxidation of sulfur atom of the oxathiole-fused chalcones strongly influenced activity...
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Modification of thermal and rheological characteristics of bitumen by waste PET/GTR blends
PublicationWaste poly(ethylene terephthalate) (wPET)/ground tire rubber (GTR) blends with variable compositions were applied as low-cost modifiers into bitumen and their performance has been evaluated via morphological, thermal and rheological analyses. Depending on the weight ratio of wPET/GTR, dispersion of single/composite domains of waste polymers in the bitumen has promoted the interaction between bitumen and blend components. Fourier...
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Starogard Gdański 2019, Lubichowska - Pomorska street - video data - pedestrian, bicycles, vehicles
Open Research DataThe data contain video traffic data (pedestrian, cyclists, vehicles) registered at Lubichowska street. Date 06.2019, 6:00-18:00. The video camera was installed around intersections at Lubichowska and Pomorska street. Camera was mounted on 7-meter-high mast.
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Starogard Gdański 2019, Tadeusza Kościuszki – Ignacego Paderewskiego street - video data - pedestrian, bicycles, vehicles
Open Research DataThe data contain video traffic data (pedestrian, cyclists, vehicles) registered at Kościuszki street. Date 13.06.2019, 6:00-18:00. The video camera was installed around intersections at Kościuszki and Paderewskiego street. Camera was mounted on 7-meter-high mast.
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Starogard Gdański 2019, Lubichowska – Kościuszki - Chojnicka street - video data - pedestrian, bicycles, vehicles
Open Research DataThe data contain video traffic data (pedestrian, cyclists, vehicles) registered at Lubichowska street. Date 13.06.2019, 6:00-18:00. The video camera was installed around intersections at Lubichowska Kościuszki and Chojnicka street. Camera was mounted on 7-meter-high mast.
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Starogard Gdański 2019, Pomorska - Pelplińska street - video data - pedestrian, bicycles, vehicles
Open Research DataThe data contain video traffic data (pedestrian, cyclists, vehicles) registered at Pomorska street. Date 13.06.2019, 6:00-18:00. The video camera was installed around intersections at Pomorska and Pelplińska street. Camera was mounted on 7-meter-high mast.
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Starogard Gdański 2019, Pomorska – Tadeusza Kościuszki street - video data - pedestrian, bicycles, vehicles
Open Research DataThe data contain video traffic data (pedestrian, cyclists, vehicles) registered at Kościuszki street. Date 13.06.2019, 6:00-18:00. The video camera was installed around intersections at Pomorska and Tadeusza Kościuszki street. Camera was mounted on 7-meter-high mast.
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On the Possibility of Increasing Ship Energy Efficiency Through Improved Propulsion Control System
PublicationThis paper summarizes the analyses conducted to assess the impact of the ship's propulsion control system on energy efficiency in calm, manoeuvre, and sea wave conditions, where the goal of the investigation is to develop new strategies for controlling the ship's motion while considering the interactions between the hull, engine, and propeller.
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A new concept of contemporary marketing
PublicationPurpose: This conceptual paper aims to propose a new concept of marketing that responds well to the needs of a changing world, taking into account the continuous development of the service economy and the revolution in the development of the Internet and related tools. Methodology/Approach: The proposed concept is based on well-researched theories: service marketing, experience marketing, relationship marketing and digital marketing...
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Problems of modelling toxic compounds emitted by a marine internal combustion engine in unsteady states
PublicationContemporary engine tests are performed based on the theory of experiment. The available versions of programmes used for analysing experimental data make frequent use of the multiple regression model, which enables examining effects and interactions between input model parameters and a single output variable. The use of multi-equation models provides more freedom in analysing the measured results, as those models enable simultaneous...
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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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Influence of the ionic strength on the amyloid fibrillogenesis of hen egg white lysozyme
PublicationThe study investigates the role of the electrostatic interactions in the fibrillation of the hen egg white lysozyme (HEWL). In order to achieve this aim the influence of the cations Na+, Mg2+ and Al3+ on the amyloid fibril formation and amorphous aggregation was tested. The amyloids are formed in the solution without added salt but the Thioflavin T fluorescence gives the false-negative result. In these conditions, the HEWL fibrils...
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Subsoil degradation effect in reliability analysis of the jack-up platform structure
PublicationStructural reliability analysis is considered, by FORM and SORM applied to a certain idealized soil-platform structure interaction problem due to cyclic water wave and wind loads. Wave and wind loads are random variables, whereas dead load is deterministic. Load parameters are typical for storm conditions in the Baltic Sea. The soil-structure interaction is idealized as a set of linear translational and rotational springs. Due...
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Starogard Gdański 2019, Tadeusza Kościuszki – Jana Sobieskiego street - video data - pedestrian, bicycles, vehicles
Open Research DataThe data contain video traffic data (pedestrian, cyclists, vehicles) registered at Tadeusza Kościuszki street. Date 13.06.2019, 6:00-18:00. The video camera was installed around intersections at Tadeusza Kościuszki and Jana Sobieskiego street. Camera was mounted on 7-meter-high mast.
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Starogard Gdański 2019, Tadeusza Kościuszki - Pelplińska street - video data - pedestrian, bicycles, vehicles
Open Research DataThe data contain video traffic data (pedestrian, cyclists, vehicles) registered at Tadeusza Kościuszki street. Date 13.06.2019, 6:00-18:00. The video camera was installed around intersections at Tadeusza Kościuszki and Pelplińska street. Camera was mounted on 7-meter-high mast.
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Starogard Gdański 2019, Tadeusza Kościuszki – aleja Jana Pawła II street - video data - pedestrian, bicycles, vehicles
Open Research DataThe data contain video traffic data (pedestrian, cyclists, vehicles) registered at Kościuszki street. Date 13.06.2019, 6:00-18:00. The video camera was installed around intersections at Kościuszki and Jana Pawła II street. Camera was mounted on 7-meter-high mast.
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Joint workshop on Multimodal Interaction and Related Machine Learning Algorithms (now ICMI-MLMI)
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