Filters
total: 2601
filtered: 2177
-
Catalog
- Publications 2177 available results
- Journals 219 available results
- Conferences 3 available results
- People 29 available results
- Projects 7 available results
- Laboratories 1 available results
- Research Teams 1 available results
- e-Learning Courses 34 available results
- Events 2 available results
- Open Research Data 128 available results
Chosen catalog filters
displaying 1000 best results Help
Search results for: 2D molecular descriptors
-
Seafloor Characterisation Using Underwater Acoustic Devices
PublicationThe problem of seafloor characterisation is important in the context of management as well as investigation and protection of the marine environment. In the first part of the paper, a review of underwater acoustic technology and methodology used in seafloor characterisation is presented. It consists of the techniques based on the use of singlebeam echosounders and seismic sources, along with those developed for the use of sidescan...
-
Histogram of Oriented Gradients with Cell Average Brightness for Human Detection
PublicationA modification of the descriptor in a human detector using Histogram of Oriented Gradients (HOG) and Support Vector Machine (SVM) is presented. The proposed modification requires inserting the values of average cell brightness resulting in the increase of the descriptor length from 3780 to 3908 values, but it is easy to compute and instantly gives ≈ 25% improvement of the miss rate at 10‒4 False Positives Per Window (FPPW). The...
-
The POCOBIO Database for Computed Scattering Cross-Sections for Positron Collisions with Biomolecular Systems
PublicationThe design of a database for positron interactions with biomolecular systems is outlined. The database contains only scattering cross sections, which are derived from theory. The data model is defined in a very flexible way, which facilitates the usage of weakly bound clusters of molecules and molecular systems with many tautomeric forms.
-
Low energy differential elastic electron scattering from trichloromethane
PublicationExperimental differential cross sections for low energy electron scattering from trichloromethane is measured utilizing a crossed electron-molecular beam experiment via the relative flow method, for the incident electron energies in the range of E = 0.5 eV-30 eV and the scattering angles in the range of θ = 10◦ − 130◦ .
-
Novel single-stranded DNA-binding proteins from extreme psychrophilic bacterium Psychromonas ingrahamii 37
PublicationWe report the identification and characterization of the single-stranded DNA binding protein (SSB) from extreme psychrophilic bacterium Psychromonas ingrahamii 37 (PinSSB) that grows expotentially at -12°C and may well grow at even lower temperatures. PinSSB is one of the largest known bacterial SSB protein consisting 222 amino acid residues with a calculated molecular mass of 25.1 kDa. The analysis by gel filtration chromatography...
-
Characterization of exceptionally thermostable single-stranded DNA-binding proteins from Thermotoga maritima and Thermotoga neapolitana
PublicationBACKGROUND: In recent years, there has been an increasing interest in SSBs because they find numerous applications in diverse molecular biology and analytical methods.RESULTS: We report the characterization of single-stranded DNA binding proteins (SSBs) from the thermophilic bacteria Thermotoga maritima (TmaSSB) and Thermotoga neapolitana (TneSSB). They are the smallest known bacterial SSB proteins, consisting of 141 and 142 amino...
-
Mechanochemical Energy Transduction during the Main Rotary Step in the Synthesis Cycle of F1-ATPase
PublicationF1-ATPase is a highly efficient molecular motor that can synthesize ATP driven by a mechanical torque. Its ability to function reversibly in either direction requires tight mechanochemical coupling between the catalytic domain and the rotating central shaft, as well as temporal control of substrate binding and product release. Despite great efforts and significant progress, the molecular details of this synchronized and fine-tuned...
-
The role of bile salts in digestion
PublicationBile salts (BS) are bio-surfactants present in the gastrointestinal tract (GIT) that play a crucial role in the digestion and absorption of nutrients. The importance of BS for controlled release and transport of lipid soluble nutrients and drugs has recently stimulated scientific interest in these physiological compounds. BS are so-called facial amphiphiles showing a molecular structure that is very distinct from classical surfactants....
-
Reactions of cobalt(ii) chloride and cobalt(ii) acetate with hemisalen-type ligands: ligand transformation, oxidation of cobalt and complex formation. Preliminary study on the cytotoxicity of Co(ii) and Co(iii) hemisalen complexes
PublicationSeveral molecular cobalt(II) complexes, one Co(II) coordination polymer, and one ionic cobalt(III) complex with imine hemisalen ligands were synthesized. The hemisalen ligands were synthesized from o-vanillin (oVP) and diverse aminopyridines (compounds HL1–HL4) or aminophenol (compound HL5). It was observed that cobalt(II) chloride in dry acetonitrile catalyzes a transformation of HL1 and HL3 instead of complex formation. The conversion...
-
Coordination complexes of Mn(II), Co(II), Ni(II), Zn(II) and Cd(II) with histaminol – Crystal structures and formation constants in aqueous solution
PublicationStability constants were determined for a series of coordination complexes of Mn(II), Co(II), Ni(II), Zn(II) and Cd(II) with histaminol in aqueous solution. The tendency of histaminol to form chelate complexes has been confirmed by the isolation of several complex species in the monocrystalline form and determination of their molecular structures.
-
Electron impact iozization of CCl4 and SF6 embedded in superfluid helium droplets
PublicationElectron impact ionization of helium nano-droplets containing several 104 He atoms and doped with CCl4 or SF6 molecules is studied with high-mass resolution. The mass spectra show significant clustering of CCl4 molecules, less so for SF6 under our experimental conditions. Positive ion efficiency curves as a function of electron energy indicate complete immersion of the molecules inside the helium droplets in both cases. For CCl4...
-
The Effect of Sterols on Amphotericin B Self-Aggregation in a Lipid Bilayer as Revealed by Free Energy Simulations
PublicationAmphotericin B (AmB) is an effective but toxic antifungal drug, known to increase the permeability of the cell membrane, presumably by assembling into transmembrane pores in a sterol-dependent manner. The aggregation of AmB molecules in a phospholipid bilayer is, thus, crucial for the drug’s activity. To provide an insight into the molecular nature of this process, here, we report an atomistic molecular dynamics simulation study...
-
Evaluation of Three Peptide Immobilization Techniques on a QCM Surface Related to Acetaldehyde Responses in the Gas Phase
PublicationThe quartz-crystal microbalance is a sensitive and universal tool for measuring concentrations of various gases in the air. Biochemical functionalization of the QCM electrode allows a label-free detection of specific molecular interactions with high sensitivity and specificity. In addition, it enables a real-time determination of its kinetic rates and affinity constants. This makes QCM a versatile bioanalytical screening tool for...
-
Structure-rheology relationship of fully bio-based linear polyester polyols for polyurethanes - Synthesis and investigation
PublicationThe synthesis of polyols from renewable substances as an alternative for petrochemical-based polyols play important matter in the polyurethane industry. In this work, the fully bio-based linear polyester polyols with different catalyst amounts were synthesized via two-step polycondensation method. The effect of various catalyst content on the structure and rheological behavior were established. Fourier Transform Infrared Spectroscopy,...
-
Effect of osmolytes on the thermal stability of proteins: replica exchange simulations of Trp-cage in urea and betaine solutions
PublicationAlthough osmolytes are known to modulate the folding equilibrium, the molecular mechanism of their effect on thermal denaturation of proteins is still poorly understood. Here, we simulated the thermal denaturation of a small model protein (Trp-cage) in the presence of denaturing (urea) and stabilizing (betaine) osmolytes, using the all-atom replica exchange molecular dynamics simulations. We found that urea destabilizes Trp-cage...
-
Novel primosomal protein B from thermophilic bacterium Thermoanerobacter tengcongensis
PublicationWe report the identification and characterization of theprimosomal protein B (PriB) from thermophilic bacteriumThermoanerobacter tengcongensis (TtePriB). It is the largestknown bacterial PriB protein consisting 216 amino acidresidues with a calculated molecular mass of 25 kDa. Surprisingly,it is functional as monomer containing two single-stranded DNA binding domain (OB-fold) and it is thecompletely new kind structure of SSB protein....
-
Progress in non-isocyanate polyurethanes synthesized from cyclic carbonate intermediates and di- or polyamines in the context of structure–properties relationship and from an environmental point of view
PublicationCommercially, polyurethanes are produced by the reaction of diisocyanates, polyols (polyester or polyether) and low molecular weight chain extender. Toxicity, moisture sensitivity and phosgene-based synthesis of diisocyanates resulted in investigations focused on obtaining the non-isocyanate polyurethanes (NIPUs). This work presents the review of synthesis and structure–properties relationship of non-isocyanate polyurethanes obtained...
-
Synthetic strategies in construction of organic macromolecular carrier–drug conjugates
PublicationMany metabolic inhibitors, considered potential antimicrobial or anticancer drug candidates, exhibit verylimited ability to cross the biological membranes of target cells. The restricted cellular penetration ofthose molecules is often due to their highhydrophilicity. One of the possible solutions to this problem is aconjugation of an inhibitor with a molecular organic nanocarrier. The conjugate thus formed should beable to penetrate...
-
Optical photoluminescent, and electroluminescent properties of organic solids
PublicationThis chapter discusses optical, photoluminescence and electroluminescence properties of organic materials. First, the spectral features of individual molecules and molecular solid states are analysed. Next, the excitonic processes in organic materials are discussed. The chapter reviews experimental methods leading to the determination of basic excitonic parameters. Finally, the electroluminescence phenomena in organic materials...
-
Fuzyjne polimerazy DNA – otrzymywanie, charakterystyka i zastosowanie
PublicationObecnie reakcje PCR (ang. Polymerase Chain Reaction) wykazują bardzo szerokie zastosowanie w diagnostyce medycznej, biologii molekularnej czy inżynierii genetycznej. Efektywność tych reakcji rozumiana jako wydajność i wierność przeprowadzonej amplifikacji jest nieodłącznie związana ze stosowaną polimerazą DNA i warunkami prowadzenia reakcji PCR. Aby sprostać wymaganiom stawianym przez nowoczesne metody diagnostyczne oraz współczesną...
-
Electrohydrodynamic secondary flow and particle collection efficiency in spike-plate multi-electrode electrostatic precipitator
PublicationIn this work the results of electrohydrodynamic (EHD) secondary flow measurements in a spike-plate type electrostatic precipitator (ESP) are presented. In the investigated ESP two-sided and one-sided spike electrodes were used as a discharge electrodes. The results of 2D PIV measurements showed that flow pattern obtained for a different spike tips positions in respect to the primary flow direction significantly changing the flow...
-
Analysis of the bulk solid flow during gravitational silo emptying using X-ray and ECT tomography
PublicationW pracy przedstawiono wyniki pomiarów zmian koncentracji piasku bezkohezyjnego zachodzących w prostokątnym modelu silosu opróżnianym grawitacyjnie. Pomiary wykonano z zastosowaniem kontynualnego promieniowania rentgenowskiego oraz z użyciem tomografii pojemnościowej. Badania wykonano dla zróżnicowanego zagęszczenia początkowego piasku oraz różnego stopnia szorstkości ścian. Szczególny nacisk położono na zachowanie sie materiału...
-
Numeryczna analiza wpływu kierunku rozchodzenia się fali wybuchu na krzywiznę asymetrycznie walcowanego pasma Al-Cu. Numerical analysis the influence of the direction of explosion wave at the curvature of asymmetrical rolling of bimetallic plate.
PublicationW artykule przedstawiono numeryczną analizę wpływu kierunku rozchodzenia się fali wybuchu na krzywiznę asymetrycznie walcowanego pasma Al-Cu. Przeprowadzono symulacje dla procesu walcowania w temperaturze 20 C. Proces walcowania prowadzono w walcarce duo D 150 mm, o prędkości obwodowej 18,5 obr/min. Badania przeprowadzono dla dwóch stosunków grubości warstw 2/10 i 4/8. Symulację procesu przeprowadzono dla trzech gniotów 10%, 20%,...
-
Electrohydrodynamic Secondary Flow and Particle Collection Efficiency in Spike-Plate Multi-Electrode Electrostatic Precipitator
PublicationIn this work the results of electrohydrodynamic (EHD) secondary flowmeasurements in a spike-plate type electrostatic precipitator (ESP) are presented. In the investigated ESP two-sided and one-sided spike electrodes were used as a discharge electrodes. The results of 2D PIVmeasurements showed that flow pattern obtained for a different spike tips positions in respect to the primary flow direction significantly changing the flow...
-
Meso‐scale analyses of size effect in brittle materials using DEM
PublicationThe paper describes numerical meso-scale results of a size effect on strength, brittleness and fracture in brittle materials like concrete. The discrete element method (DEM) was used to simulate the size effect during quasi-static splitting tension with the experimental-based meso-structure. The two-dimensional (2D) calculations were carried out on concrete cylindrical specimens with two diameters wherein two different failure...
-
Ab initio and density functional theory calculations of proton affinities for volatile organic compounds
PublicationThe Hatree-Fock method with 6-311G** split-valence molecular orbitals basis sets and the density function theory-B3LYP have been applied to geometrical optimizations and calculations of total electronic, zero point vibrational energies and proton affinities at 298 K for volatile organic compounds. Calculated values of proton affinities are compared with experimental data.
-
Design of new cholinesterase inhibitors based on phosphorus analogs of tacrine as potential anti-Alzheimer’s disease agents
PublicationBased on the analysis of the determined free binding energy (using the AutoDock Vina 1.1.2 docking program), the most potent cholinesterase inhibitors were selected. Moreover, studies of 3D visualization of the results of molecular modeling led to the identification of potential sites for the interaction of new potential inhibitors with amino acid residues building active sites of investigated cholinesterases.
-
Using angular dependence of multibeam echo features in seabed classification
PublicationThe new approach to seabed classification based on processing multibeam sonar echoes is presented. The multibeam sonars, besides their well verified and widely used applications like high resolution bathymetry measurements or underwater object imaging, are also the promising tool in seafloor identification and classification, having several advantages over conventional single beam echosounders. The proposed seabed classification...
-
Speech Analytics Based on Machine Learning
PublicationIn this chapter, the process of speech data preparation for machine learning is discussed in detail. Examples of speech analytics methods applied to phonemes and allophones are shown. Further, an approach to automatic phoneme recognition involving optimized parametrization and a classifier belonging to machine learning algorithms is discussed. Feature vectors are built on the basis of descriptors coming from the music information...
-
Road texture influence on tyre rolling resistance
PublicationTyre performance, one of the critical factors for vehicle users, is strongly related to theroad surface characteristics, most notably to the pavement texture. Phenomena that occur at the tyre/road interface affect tyre friction (skid resistance), rolling resistance, tyre wear and tyre/road noise. This article deals with relationship between surface texture and rolling resistance of light and heavy vehicle tyres. Mean profile depth...
-
Localization and Orientation of Xanthophylls in a Lipid Bilayer
PublicationXanthophylls (polar carotenoids) play diverse biological roles, among which are modulation of the physical properties of lipid membranes and protection of biomembranes against oxidative damage. Molecular mechanisms underlying these functions are intimately related to the localization and orientation of xanthophyll molecules in lipid membranes. In the present work, we address the problem of localization and orientation of two xanthophylls...
-
Brownian Motion in Optical Tweezers, a Comparison between MD Simulations and Experimental Data in the Ballistic Regime
PublicationThe four most popular water models in molecular dynamics were studied in large-scale simulations of Brownian motion of colloidal particles in optical tweezers and then compared with experimental measurements in the same time scale. We present the most direct comparison of colloidal polystyrene particle diffusion in molecular dynamics simulations and experimental data on the same time scales in the ballistic regime. The four most...
-
Particle Image Velocimetry Measurements of Airflow in Electrohydrodynamic Device for Dust Particle Collection
PublicationIn this paper the pumping effect of air in the electrohydrodynamic (EHD) device for dust particle collection is presented. To induce an airflow in this EHD device corona discharge was used. The discharge was generated between the one-sided spike electrodes and the plate electrodes. The asymmetric electric field and generated discharge resulted in a unidirectional airflow through the EHD device. The current-voltage characteristics...
-
Particle Image Velocimetry Measurements of Airflow in Electrohydrodynamic Device for Dust Particle Collection
PublicationIn this paper the electrohydrodynamic (EHD)device for gas pumping and cleaning is presented. To induce an airflow in this EHD device corona discharge was used. The discharge was generated between the one-sided spike electrodes and the plate electrodes. An asymmetric electric field and generated discharge result in unidirectional gas flow through the EHD device. The current-voltage characteristics were measured and the corona discharge...
-
Fracture simulations in concrete beam under bending using a mesoscopic model with cohesive elements
PublicationThe main aim of this paper was to investigate a complex fracture process in a concrete beam subjected to 3-point bending test by means of the 2D meso-scale FEM with 4-node cohesive elements embedded in the initial mesh of 3-node solid elements. The material heterogeneity was taken into account by considering 3 different phases (aggregate, cement matrix, ITZs) on the basis of randomly generated internal structure of concrete and...
-
In situ transformation boosts the pseudocapacitance of CuNi-MOF via cooperative orientational and electronic governing
PublicationThe disordered arrangement and thereof inferior conductivity of 2D MOF sheets seriously hinder their practical application. Herein, we propose in situ transformation strategy to architect vertically oriented bimetallic CuNi-MOF as a self-supporting electrode, leading to a decuple high specific capacitance of 1262 C g-1 in comparison with the pristine Ni-MOF powder of 114 C g-1 at 2 A g-1. DFT calculations reveal that introduction...
-
Robustness of contact-less optical method, used for measuring contact wire position in changeable lighting conditions
PublicationThe article presents verification of robustness of contactless method based on 2D image camera, which is used to measure catenary contact wire position in changeable ambient lighting conditions. Robustness in changeable lighting conditions is ensured through the combination of advanced image processing for background information removal and the algorithm of error correction. This algorithm detects incorrect images and substitutes...
-
A three-dimensional meso-scale approach to concrete fracture based on combined DEM with x-ray micro-CT images
PublicationArtykuł omawia wyniki numeryczne uzyskane stosując 3-wymiarowy mezoskopowy model do opisu pękania w betonie na poziomie kruszywa w belce z nacięciem podczas zginania. Do obliczeń użyto metodę elementów dyskretnych. Beton został opisany jako materiał 4-fazowy złożony z kruszywa, zaprawy, makro-porów i stref przejściowych miedzy kruszywem a zaprawą. Kształt i położenia kruszywa przyjęto na podstawie skanów z mikro-tomografu. Uzyskano...
-
Synthesis, structure and properties of novel poly(hydroxyurethane)s obtained by non-isocyanate route
PublicationNon-isocyanate polyurethanes (NIPUs) can be synthesized by polyaddition of five-membered bis(cyclic carbonate)s and primary diamines. NIPUs are an alternative for the commonly used (in the form of foams, elastomers, coatings or fibers) in the industry polyurethanes obtained using toxic and moisture sensitive diisocyanates, polyols and low-molecular weight chain extenders. The main aim of this work was to synthesize non-isocyanate...
-
Structure versus hydrolytic and thermal stability of bio-based thermoplastic polyurethane elastomers composed of hard and soft building blocks with high content of green carbon
PublicationNowadays, sustainability plays a key role in the design and synthesis of new materials. One of the methods for the preparation of green materials is incorporation into their structure the monomers with a high content of green carbon. Therefore, the aim of this work was to investigate the influence of the type and molecular mass of two bio-based polyester polyols and bio-glycol on the properties of aliphatic partially bio-based...
-
In-Reactor Polypropylene Functionalization─The Influence of Catalyst Structures and Reaction Conditions on the Catalytic Performance
PublicationTo unravel the relationship between silylene-bridged metallocene catalyst structures and polymerization conditions and their effect on the performance in in-reactor functionalization of polypropylene, the behaviors of rac-Me2Si(2-Me-4-Ph-Ind)2ZrCl2/MMAO, rac-Me2Si(Ind)2ZrCl2, rac-Me2Si(2-Me-4-Ph-Ind)2HfCl2, and rac-Me2Si(Ind)2HfCl2 in propylene/aluminum alkyl-passivated 10-undecen-1-ol copolymerization were compared. Kinetic analysis...
-
Nonconventional 1,8-Diazafluoren-9-One Aggregates for Green Light Enhancement in Hybrid Biocompatible Media
PublicationOrganic aggregates currently play a prominent role, mainly for their unique optoelectronic properties in the aggregated state. Such properties can be related to the aggregates’ structure and the molecular packing mode. In the literature, we have well-established models of H and J aggregates defined based on the molecular exciton model. However, unconventional aggregates, the most unrecognized forms, have been generating interest...
-
ECT image analysis methods for shear zone measurements during silo discharging process
PublicationW pracy przedstawiono wyniki pomiarów zmian koncentracji piasku bezkohezyjnego zachodzących w cylindrycznym modelu silosu opróżnianym grawitacyjnie, w którym występowały silne efekty dynamiczne. Pomiary wykonano z zastosowaniem tomografii pojemnościowej. Badania przeprowadzono dla zróżnicowanego zagęszczenia początkowego piasku oraz różnego stopnia szorstkości ścian. Szczegółowej analizie poddano zmianę koncentracji materiału sypkiego...
-
Optimizing the computation of a parallel 3D finite difference algorithm for graphics processing units
PublicationThis paper explores the possibilities of using a graphics processing unit for complex 3D finite difference computation via MUSTA‐FORCE and WENO algorithms. We propose a novel algorithm based on the new properties of CUDA surface memory optimized for 2D spatial locality and compare it with 3D stencil computations carried out via shared memory, which is currently considered to be the best approach. A case study was performed for...
-
An Innovative Floating System with a Savonius Rotor as a Horizontal-Axis Wind Turbine
PublicationIn this project, an innovative wind turbine was designed for a floating plant. A large Savonius rotor was replaced with a double-rotor wind turbine implemented as a horizontal-axis turbine. This double rotor was positioned on the tip of a thrust plate and fixed to the deck of a catamaran. Simple 2D numerical simulations were performed to confirm the effectiveness of the concept. An analysis of the floating system configuration...
-
GRAPHICAL REPRESENTATION OF MUSIC SET BASED ON MOOD OF MUSIC. GRAFICZNA PREZENTACJA ZBIORU MUZYCZNEGO OPARTA NA ANOTACJI NASTROJU MUZYKI
PublicationOne of the features for music recommendation, which is useful and intuitive for music listen-ers, is “mood”. The paper presents an approach to graphical representation of mood of music pieces. Subjective evaluation based on listening tests is performed for assigning mood labels of 150 pieces of music and placing them on the 2D mood plane. As a result, a map of songs is created, where music excerpts with similar mood are organized...
-
Defining the thermal conductivity of thermally heterogeneous hollow wall bricks used as elements for increasing the comfort of buildings
PublicationThe article presents numerical calculation analysis in the scope of determining thermal conductivity coefficientλeq[W/(m·K)] of thermally heterogeneous hollow bricks of thermally heterogeneous structure (a combinationof structural material with thermal insulation material). Numerical calculations were conducted by means ofprofessional software TRISCO-KOBRU 86, serving thermal circulation analysis in a 2D field in stationary approach.The...
-
Determination of the refractive index and wavelength‐dependent optical properties of few‐layer CrCl3 within the Fresnel formalism
PublicationBased on previous reports on the optical microscopy contrast of mechanically exfoliated few layer CrCl3 transferred on 285 nmand 270 nmSiO2 on Si(100), we focus on the experimental determination of an effective mean complex refractive index via a fitting analysis based on the Fresnel equations formalism. Accordingly, the layer and wavelength-dependent absorbance and reflectance are calculated. Layer and wavelength-dependent optical...
-
SIMULATIONS OF FRACTURE IN CONCRETE BEAMS UNDER BENDING USING A CONTINUUM AND DISCRETE APPROACH
PublicationThe paper describes two-dimensional meso-scale results of fracture in notched concrete beams under bending. Concrete was modelled as a random heterogeneous 4-phase material composed of aggregate particles, cement matrix, interfacial transitional zones and air voids. Within continuum mechanics, the simulations were carried out with the finite element method based on a isotropic damage constitutive model enhanced by a characteristic...
-
Photofragmentation of tetrahydrofuran molecules in the vacuum-ultraviolet region via superexcited states studied by fluorescence spectroscopy
PublicationPhotofragmentation of tetrahydrofuran molecules in the vacuum-ultraviolet region, producing excited atomic and molecular fragments, has been studied over the energy range 14-68 eV using photon-induced fluorescence spectroscopy. Excited hydrogen atoms H(n), n = 3-11, have been detected by observation of the Hα to Hı lines of the Balmer series. The diatomic CH(A2Δ), CH(B2Σ-) and C2(d3Πg) fragments, which are excited to low vibrational...