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Search results for: moleular modelling
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Molecular geometry of hexachlorobenzene
Open Research DataPresented data shows molecular geometry of the ground singlet state of hexachlorobenzene and hexachlorobenzene with potassium atom in 10 angstrom distance. The geometry was obtained via MP2 and CCSD calculations using balanced polarized triple-zeta def2-TZVP basis set. Geometry is provided in the XYZ file format.
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Analytical data on molecular umbrella: cispentacin and molecular umbrella: fluorescent probe conjugates
Open Research DataAnalytical data (NMR, MS, FTIR) for nine conjugates of molecular umbrella with cispentacin, Lys(Mca) or Nap-NH2. The conjugates have been rationally designed as potential antifungal agents. 1H NMR and 13C NMR spectra were obtained at 500 MHz Varian Unity Plus spectrometer and the deuterated solvents were used as internal locks. High-resolution mass...
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Molecular geometry of phenylboronic acid
Open Research DataData presents molecular geometry of the ground singlet state of phenylboronic acid. The geometry was obtained via DFT calculations using Becke–Lee–Yang–Parr density functional (B3LYP) with the balanced polarized triple-zeta def2-TZVP basis set. Geometry is provided in the XYZ file format.
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The effect of chitosan concentration and molecular weight on endotoxin content
Open Research DataThe dataset includes results to determine the effect of chitosan concentration and molecular weight on endotoxin content as well as the effect of purification methods. The endotoxin concentration was determined using the PyroGene Recombinant Factor C Endpoint Fluorescent Assay. Chitosan 0.6% in 0.1M glycolic acid from Chemat LMW, MMW, and HMW were used...
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Dynamics of S-unimodal maps used in population modeling.
Open Research DataS-unimodal maps are maps of the interval with negative Schwarzian derivative and having only one turning point (such that the map is increasing to the left of the turning point and decreasing to the right of it). Theory of S-unimodal maps is now a well-developed branch of discrete dynamical systems, including famous Singer theorem which implies existence...
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Hydrological predictors used for vegetation modelling in the lower Biebrza valley 1900-2099
Open Research DataThis data set contains hydrological predictors used for vegetation modelling in the lower Biebrza valley, NE Poland.The predictors were obtained from simulations using integrated hydrological model - HydroGeoSphere, with the Hydraulic Mixing-Cell method.Forcing data for the model were Twentieth Century Reanalysis (20CR) data for the period 1900-2015...
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Video DATA - Traffic generation modeling for discount shops - Rakoczego Street
Open Research DataThe data includes video traffic data (vehicles, pedestrians, cyclists) registered at 21 Rakoczego street in Gdansk. The data covers the day 01.10.2020 at 6:00-10:00. The video camera was installed niearby the parking area belonging to the discount store Lidl. The data obtained was used in analysis, providing information about the modal split and the...
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Video DATA - Traffic generation modeling for discount shops - Chrobrego Street
Open Research DataThe data includes video traffic data (vehicles, pedestrians, cyclists) registered at 75 Chrobrego street in Gdansk. The data covers the day 01.10.2020 at 6:00-22:00. The video camera was installed at the parking area belonging to the discount store Lidl. The data obtained was used in analysis, providing information about the modal split, the number...
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Video DATA - Traffic generation modeling for discount shops - Czerska Street
Open Research DataThe data includes video traffic data (vehicles, pedestrians, cyclists) registered at 71 Czerska street in Gdansk. The data covers the day 01.10.2020 at 6:00-22:00. The video camera was installed at the parking area belonging to the discount store Lidl. The data obtained was used in analysis, providing information about the modal split, the number of...
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Video DATA - Traffic generation modeling for discount shops - Gdanska Street
Open Research DataThe data includes video traffic data (vehicles, pedestrians, cyclists) registered at 21C Gdanska street in Gdansk. The data covers the day 01.10.2020 at 6:00-22:00. The video camera was installed at the parking area belonging to the discount store Lidl. The data obtained was used in analysis, providing information about the modal split, the number of...
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Video DATA - Traffic generation modeling for discount shops - Dragana Street
Open Research DataThe data includes video traffic data (vehicles, pedestrians, cyclists) registered at 27 Dragana street in Gdansk. The data covers the day 01.10.2020 at 6:00-22:00. The video camera was installed at the parking area belonging to the discount store Lidl. The data obtained was used in analysis, providing information about the modal split, the number of...
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Molecular differences in mitochondrial DNA (mtDNA) genomes of dogs with malignant mammary tumours
Open Research DataThe aim of this study was to determine molecular defects in mitochondrial DNA with the use of large-scale genome analysis in malignant canine mammary gland tumours and indicate whether these changes were linked with the carcinogenesis process. With the use of the NGS technology, we sequenced 27 samples of mtDNA isolated from blood and tumours obtained...
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Influence of bio-polyols with different molecular weight on properites of PUR-PIR foams
Open Research DataThis work attempts to validate the possibility of replacing petrochemical polyols with previously synthesized bio-polyols and their impact on the structure and properties of rigid polyurethane-polyisocyanurate (PUR-PIR). The influence of bio-polyols addition on foam properties was investigated by mechanical testing, Fourier transform infrared spectroscopy...
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Results and models for Novel high frequency components with non-conventional shape employing smooth geometry deformation of 3D solid with FFD
Open Research DataThe project aims to investigate the possibility of developing and manufacturing novel high frequency devices having non-standard geometries, allowing for improved electromagnetic performance over what is achievable with currently available design tools. The non-conventional geometry will be obtained by employing the free-form shape deformation technique...
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Data accompanying the paper: Zarach and Parteka (2023), Export diversification and dependence on natural resources , Economic Modelling (Elsevier), 126 (2023) 106436.
Open Research DataThe folder contains the data and codes used in the analysis described in the paper: Zarach Z.H., Parteka A. (2023). Export diversification and dependence on natural resources. Economic Modelling Volume 126, September 2023, 106436.
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Nuclear Magnetic Resonance data for the synthesis of esterase cleavable antifungal conjugates containing fatty acids as molecular carriers
Open Research DataNMR data for novel organic compounds - conjugates composed of C2-18 fatty acid (FA) residues as a molecular carrier and 5-fluorocytosine (5-FC) as an active agent, released upon the action of intracellular esterases on the ester bond between FA and “trimethyl lock” intramolecular linker.
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St. Adalberd church 3D point model
Open Research DataResearch data show the church of St. Adalbert in Gdansk, Poland. Two layers are presented in the .zip file: one represents the laser scanning result, the second represents the point cloud from 36 photogrammetry images from the UAV system. The aligned point clouds formed the basis to create the high-resolution 3D model. Reference data are laser scanning...
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Results of modeling of pharmaceuticals mixtures toxicity with deviation ratio and best-fit functions models using Aliivibrio fischeri bacterium as model organism
Open Research DataThe research was concerned with verifying the impact of mixtures of nine pharmaceuticals against a selected organism, i.e., the bacterium Aliivibrio fischeri. A. fisheri is used as a model organism in the monitoring of acute toxicity in environmental and reference samples in Microtox® systems. Tested pharmaceuticals, namely: diclofenac (sodium salt),...
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Results of modeling of pharmaceuticals mixtures toxicity with deviation ratio and best-fit functions models using Saccharomyces cerevisiae yeast as model organism
Open Research DataThe research was concerned with verifying the impact of binary mixtures of nine pharmaceuticals against a selected organism, i.e., the yeast Saccharomyces cerevisiae. S cerevisiae is used as a model organism in the monitoring of endocrine disruptors in environmental and reference samples in Xenometrix® systems - XenoScreen®. Tested pharmaceuticals,...
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Results of implementation of Feed Forward Neural Networks for modeling of heat transfer coefficient during flow condensation for low and high values of saturation temperature
Open Research DataThis database present results of implementation of Feed Forward Neural Networks for modeling of heat transfer coefficient during flow condensation for low and high values of saturation temperature. Databse contain one table and 7 figures.
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Long-term hindcast simulation of sea level in the Baltic Sea
Open Research DataThe dataset contains the results of numerical modelling of sea level fluctuations over a period of 50 years (1958-2007) in the Baltic Sea. A long-term hindcast simulation was performed using a three-dimensional hydrodynamic model PM3D (Kowalewski and Kowalewska-Kalkowska, 2017), a new version of the M3D model (Kowalewski, 1997). The hydrodynamic model...
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Results of electrical voltage measurements in reactors - part 1
Open Research DataResults of electric voltage measurements in six reactors using various plantings. These are the results of the project: Integrated approach 3M (Macrophytes-Microbiome-Modelling) to elucidate mechanisms of bioenergy production and micropollutants transformation in Floating Treatment Wetlands combined with Microbial Fuel Cells.
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Long-term hindcast simulation of water temperature and salinity in the Baltic Sea
Open Research DataThe dataset contains the results of numerical modelling of water temperature and salinity over a period of 50 years (1958-2007) in the Baltic Sea. A long-term hindcast simulation was performed using a three-dimensional hydrodynamic model PM3D (Kowalewski and Kowalewska-Kalkowska, 2017), a new version of the M3D model (Kowalewski, 1997). The hydrodynamic...
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High-resolution wind wave parameters in the area of the Gulf of Gdańsk during 21 extreme storms
Open Research DataThis dataset contains the results of wind-wave parameter modelling in the area of the Gulf of Gdańsk (Southern Baltic). For the simulations, a high resolution SWAN model was used. The dataset consists of the significant wave height, the direction of the wave approaching the shore and the wave period during 21 historical, extreme storms. The storms were...
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Hydrodynamic reanalysis of sea level in the Baltic Sea using the PM3D model
Open Research DataThe data set contains the results of numerical modelling of sea level fluctuations in the Baltic Sea in the Baltic Sea since 1998. A long-term reanalysis was performed using a three-dimensional hydrodynamic model PM3D (Kowalewski and Kowalewska-Kalkowska, 2017), a new version of the M3D model (Kowalewski, 1997).
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High-resolution wind wave parameters in the area of the Gulf of Gdańsk during 21 extreme storms (GIS dataset)
Open Research DataThis GIS dataset contains the results of wind-wave parameter modelling in the area of the Gulf of Gdańsk (Southern Baltic). For the simulations, a high resolution SWAN model was used. The dataset consists of the significant wave height, the direction of the wave approaching the shore and the wave period during 21 historical, extreme storms (rasters)....
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The OpenMolcas Web: A Community-Driven Approach to Advancing Computational Chemistry
Open Research DataThe developments of the open-source OpenMolcas chemistry software environment since spring 2020 are described, with a focus on novel functionalities accessible in the stable branch of the package or via interfaces with other packages. These developments span a wide range of topics in computational chemistry and are presented in thematic sections: electronic...
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Electrical characteristics simulation of top-gated graphene field-effect transistor (GFET) with 10 μm x 10 μm graphene channel
Open Research DataThe presented data set is part of the research on graphene field-effect transistor (GFET) modelling. The calculations were performed with the use of GFET Tool program (https://nanohub.org/resources/gfettool DOI: 10.4231/D3QF8JK5T), which enabled simulation of the drain current (Id) vs. drain voltage (Vd) characteristics for different gate voltages (Vg)...
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Electrical characteristics simulation of top-gated graphene field-effect transistor (GFET) with 10 μm x 3 μm graphene channel
Open Research DataThe presented data set is part of the research on graphene field-effect transistor (GFET) modelling. The calculations were performed with the use of GFET Tool program (https://nanohub.org/resources/gfettool DOI: 10.4231/D3QF8JK5T), which enabled simulation of the drain current (Id) vs. drain voltage (Vd) characteristics for different gate voltages (Vg)...
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X-ray images of Baltic herring. Data analysis
Open Research DataBased on the developed methodology for the: (i) optimal method of catching, (ii) transporting and storing fish, (iii) measuring and (iv) analyzing X-rays images, the existing collection of X-ray images of Baltic herring, caught in October 2002 during the Swedish component of the Baltic International Acoustic Survey (BIAS) in the Baltic proper (ICES...
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The generalized Suzuki model of the multipath fading channel
Open Research DataThe dataset contains the results of simulations that are part of the research on modelling the multipath fading in the communication channel. The generalized Suzuki fading envelope is generated using the Monte-Carlo simulation (MCS) in the LabVIEW programming environment.
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Results of pharmaceuticals mixtures toxicity on inhibition of bioluminescence of Vibrio fischeri (Microtox)
Open Research DataThe research was concerned with verifying the impact of mixtures of nine pharmaceuticals against a selected organism, i.e., the bacterium Aliivibrio fischeri. A. fisheri is used as a model organism in the monitoring of acute toxicity in environmental and reference samples in Microtox® systems. Tested pharmaceuticals, namely: diclofenac (sodium salt),...
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Analysis of spatial changes in the town of Puck with its surroundings in the years 1926, 1940, 1974, 1985, 2000, 2020 on the basis of topographic maps using the BDOT10K database
Open Research DataSpatial changes over time are extremely valuable due to the possibility of modeling forecasts. This dataset shows how Puck has evolved over a specific period of time. Thanks to this presentation of the data set, it is possible to easily recreate the appearance of the city in particular years.
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Hydrodynamic reanalysis of water temperature and salinity in the Baltic Sea using the PM3D model
Open Research DataThe dataset contains the results of numerical modeling of water temperature and salinity in the Baltic Sea since 1998. A long-term reanalysis was performed using the three-dimensional hydrodynamic model PM3D (Kowalewski and Kowalewska-Kalkowska, 2017), a new version of the M3D model (Kowalewski, 1997). A numerical dynamic-thermodynamic model of sea...
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Valorization of bio-based polyols synthesized via biomass liquefaction
Open Research DataAs the properties of polyols have a huge impact on the properties of manufactured polyurethanes, this study aims to determine the influence of polyethylene glycols with different molecular masses on the course of the biomass liquefaction process and bio-polyol properties. The obtained polyols were characterized by rheological studies. To confirm the...
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Determination of changes in viscosity of chitosan solutions depending on shear rate.
Open Research DataThe rheological characteristics of chitosan solutions were based on viscosity measurements using a Brookfield viscometer, using LV SC4 - 25 spindles and shear rates from 4 to 53 s-1 (Fig. 1). Chitosan solutions with different molecular weights (low, medium and high) were prepared in concentrations from 1.5 to 3.0% in 0.5M acetic acid. The data allowed...
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Long-term hindcast simulation of currents in the Baltic Sea
Open Research DataThe dataset contains the results of numerical modelling of currents over a period of 50 years (1958-2007) in the Baltic Sea . A long-term hindcast simulation was performed using a three-dimensional hydrodynamic model PM3D (Kowalewski and Kowalewska-Kalkowska, 2017), a new version of the M3D model (Kowalewski, 1997). The hydrodynamic model was coupled...
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Raman spectra for pyrolized natural compounds
Open Research DataThe presented data showcases the results of Raman spectroscopy analysis conducted on pyrolyzed natural compounds both with and without the inclusion of graphene. The study delved into four specific compounds: methylcellulose with lysine (ML), methylcellulose with lysine-graphene composite (MLG), algae (A), and algae-graphene composite (AG). Raman spectra...
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Laser scanning point clouds of a 32-meter radiotelescope located in the radioastronomical observatory in Piwnice (Poland)
Open Research DataThis dataset contains laser scanning point clouds of a 32-meter RT4 radiotelescope located in the radioastronomical observatory in Piwnice in Poland. Measurements were performed on 18th May 2018 using two laser scanners: Leica P40 (shared by Leica Geosystems Poland) and Riegl VZ400 (shared by Geotronics Dystrybucja Sp. z o.o.). The cloud points from...
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Identification and cloning of C. albicans SC5314 genes encoding L-methionine biosynthetic pathway enzymes.
Open Research DataEnzymes of fungal L-methionine biosynthetic pathway: homoserine O-acetyltransferase (Met2p), O-acetylhomoserine sulfhydrylase (Met15p) and cystathionine-γ-synthase (Str2p) could be exploited as molecular targets for antifungal chemotherapy. The goal of the study was to identify and clone genes encoding mentioned above enzymes. MET2, MET15 and STR2 genes...
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X-ray Photoelectron Spectroscopy studies of salivary gland stones
Open Research DataThis dataset contains the high-resolution XPS studies for 23 cross-sections of salivary gland stones. The sialoliths were cut to determine the differences in composition between various regions: core (labeled as R), interlayer (labeled as P) and sialolith surface (labeled as Z).
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Effect of new bisacridines IKE16, IKE18 and IE10 on the yeast topoisomerase II relaxation activity
Open Research DataThe datasets contain the results of new bisacridines IKE16, IKE18 and IE10 inhibition activity against yeast topoisomerase II. DNA topoisomerases (Topo) are enzymes that catalyze changes in the spatial structure of DNA and play an important role in replication, transcription and recombination. Beyond their normal functions, DNA topo are significant...
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Tensile curve of E grade steel for shipbuilding
Open Research DataIn the shipbuilding industry, the risk of brittle fractures developing in constructions is limited by employing certified materials of specific impact strength, determined using the Charpy method (for a given design temperature) and by exercising control over the welding processes (technology qualification, supervision of production, tests of non-destructive...
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Study of the influence of the presence of Dr fimbriae on the adherence of cells of the recombinant Escherichia coli strain: AAEC191A/pACYCpBAD to polystyrene in a dynamic system
Open Research DataThe attachment of bacteria begins the process of surface colonization, called biofilm development, characterized by a number of physicochemical and molecular interactions. Adherence to inert surfaces typically involves nonspecific interactions, whereas adherence to biological surfaces is associated with specific ligand-receptor interactions. In this...
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Study of the influence of the presence of Dr fimbriae on the adherence of cells of the recombinant Escherichia coli strain: AAEC191A/pACYCpBAD to glass in a dynamic system
Open Research DataThe attachment of bacteria begins the process of surface colonization, called biofilm development, characterized by a number of physicochemical and molecular interactions. Adherence to inert surfaces typically involves nonspecific interactions, whereas adherence to biological surfaces is associated with specific ligand-receptor interactions. In this...
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Study of the influence of the presence of Dr fimbriae on the adherence of cells of the recombinant Escherichia coli strain: BL21(DE3)/pCC90 to polystyrene in a dynamic system
Open Research DataThe attachment of bacteria begins the process of surface colonization, called biofilm development, characterized by a number of physicochemical and molecular interactions. Adherence to inert surfaces typically involves nonspecific interactions, whereas adherence to biological surfaces is associated with specific ligand-receptor interactions. In this...
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Study of the influence of the presence of Dr fimbriae on the adherence of cells of the recombinant Escherichia coli strain: BL21(DE3)/pACYCpBAD to glass in a dynamic system
Open Research DataThe attachment of bacteria begins the process of surface colonization, called biofilm development, characterized by a number of physicochemical and molecular interactions. Adherence to inert surfaces typically involves nonspecific interactions, whereas adherence to biological surfaces is associated with specific ligand-receptor interactions. In this...
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Study of the influence of the presence of Dr fimbriae on the adherence of cells of the recombinant Escherichia coli strain: BL21(DE3)/pCC90 to glass in a dynamic system
Open Research DataThe attachment of bacteria begins the process of surface colonization, called biofilm development, characterized by a number of physicochemical and molecular interactions. Adherence to inert surfaces typically involves nonspecific interactions, whereas adherence to biological surfaces is associated with specific ligand-receptor interactions. In this...
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Study of the influence of the presence of Dr fimbriae on the adherence of cells of the recombinant Escherichia coli strain: BL21(DE3)/pACYCpBAD to polystyrene in a dynamic system
Open Research DataThe attachment of bacteria begins the process of surface colonization, called biofilm development, characterized by a number of physicochemical and molecular interactions. Adherence to inert surfaces typically involves nonspecific interactions, whereas adherence to biological surfaces is associated with specific ligand-receptor interactions. In this...
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Study of the influence of the presence of Dr fimbriae on the adherence of cells of the recombinant Escherichia coli strain: AAEC191A/pCC90 to glass in a dynamic system
Open Research DataThe attachment of bacteria begins the process of surface colonization, called biofilm development, characterized by a number of physicochemical and molecular interactions. Adherence to inert surfaces typically involves nonspecific interactions, whereas adherence to biological surfaces is associated with specific ligand-receptor interactions. In this...