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Search results for: MOLECULAR DATA
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Data on LEGO sets release dates and worldwide retail prices combined with aftermarket transaction prices in Poland between June 2018 and June 2023
PublicationThe dataset contains LEGO bricks sets item count and pricing history for AI-based set pricing prediction. The data spans the timeframe from June 2018 to June 2023. The data was obtained from three sources: Brickset.com (LEGO sets retail prices, release dates, and IDs), Lego.com official web page (ID number of each set that was released by Lego, its retail prices, the current status of the set) and promoklocki.pl web page (the retail...
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A European Multi Lake Survey dataset of environmental variables, phytoplankton pigments and cyanotoxins
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Data on the identification of microsatellite markers in Eisenia fetida and Eisenia andrei
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Client-side versus server-side geographic data processing performance comparison: Data and code
PublicationThe data and code presented in this article are related to the research article entitled “Analysis of Server-side and Client-side Web-GIS data processing methods on the example of JTS and JSTS using open data from OSM and Geoportal” (Kulawiak et al., 2019). The provided 12 datasets include multi-point and multi-polygon data of different scales and volumes, representing real-world geographic features. The datasets cover the area...
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The Central European GNSS Research Network (CEGRN) dataset
PublicationThe Central European GNSS Research Network (CEGRN) collects GNSS data since 1994 from contributors which today include 42 Institutions in 33 Countries. CEGRN returns a dataset of coordinates and velocities computed according to international standards and the most recent processing procedures and recommendations. We provide a dataset of 1229 positions and velocities resulting from 3 or more repetitions of coordinate measurements...
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Data regarding a new, vector-enzymatic DNA fragment amplification-expression technology for the construction of artificial, concatemeric DNA, RNA and proteins, as well as biological effects of selected polypeptides obtained using this method
PublicationApplications of bioactive peptides and polypeptides are emerging in areas such as drug development and drug delivery systems. These compounds are bioactive, biocompatible and represent a wide range of chemical properties, enabling further adjustments of obtained biomaterials. However, delivering large quantities of peptide derivatives is still challenging. Several methods have been developed for the production of concatemers –...
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Intracranial electrophysiological recordings from the human brain during memory tasks with pupillometry
PublicationData comprise intracranial EEG (iEEG) brain activity represented by stereo EEG (sEEG) signals, recorded from over 100 electrode channels implanted in any one patient across various brain regions. The iEEG signals were recorded in epilepsy patients (N=10) undergoing invasive monitoring and localization of seizures when they were performing a battery of four memory tasks lasting approx. 1 hour in total. Gaze tracking on the task...
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Photos and rendered images of LEGO bricks
PublicationThe paper describes a collection of datasets containing both LEGO brick renders and real photos. The datasets contain around 155,000 photos and nearly 1,500,000 renders. The renders aim to simulate real-life photos of LEGO bricks allowing faster creation of extensive datasets. The datasets are publicly available via the Gdansk University of Technology “Most Wiedzy” institutional repository. The source files of all tools used during...
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Mono- and bimetallic (Pt/Cu) titanium(IV) oxide photocatalysts. Physicochemical and photocatalytic data of magnetic nanocomposites’ shell
PublicationSurface modification of titania with noble and semi-noble metals resulted in significant enhancement of photocatalytic activity. Presented data, showing the photocatalytic properties of TiO2-M (where M is Pt and/or Cu) photocatalysts were further used as Fe3O4@SiO2/TiO2-M magnetic nanocomposites shells in "Mono- and bimetallic (Pt/Cu) titanium(IV) oxide core-shell photocatalysts with Vis light activity and magnetic separability"...
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Zinc tri-tert-butoxysilanethiolates. Syntheses, properties and crystal and molecular structures of [Zn{μ-SSi(OBut)3}(acac)]2 and [{(ButO)3SiS}(H2O)2Zn{μ-SSi(OBut)3}Zn(acac){SSi(OBut)3}]
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Influence of pH and low-molecular weight organic compounds in solution on selected spectroscopic and analytical parameters of flowing liquid anode atmospheric pressure glow discharge (FLA-APGD) for the optical emission spectrometric (OES) determination of Ag, Cd, and Pb
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A. Computational analysis by molecular docking of thirty alkaloid compounds from medicinal plants as potent inhibitors of SARS-CoV-2 main protease(2020). Focused on analysis of the Medicinal plants that have potential therapeutic ability against COVID-19.
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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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Carbonic anhydrase inhibitors. Synthesis, and molecular structure of novel series N-substituted N'-(2-arylmethylthio-4-chloro-5- methylbenzenesulfonyl)guanidines and their inhibition of human cytosolic isozymes I and II and the transmembrane tumor-associated isozymes IX and XII
PublicationA series of novel N-substituted N'-(2-arylmethylthio-4-chloro-5-methylbenzenesulfonyl)guanidines 9 e41 have been synthesized and investigated as inhibitors of four isoforms of zinc enzyme carbonic anhydrase (CA.EC 4.2.1.1), that is the cytosolic CA I and II, and cancer-associated isozymes CA IX and XII. Against the human CA I investigated compounds showed KI in the range of 87e6506 nM, toward hCA II ranging from 7.8 to 4500 nM,...
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Improving platelet‐RNA‐based diagnostics: a comparative analysis of machine learning models for cancer detection and multiclass classification
PublicationLiquid biopsy demonstrates excellent potential in patient management by providing a minimally invasive and cost-effective approach to detecting and monitoring cancer, even at its early stages. Due to the complexity of liquid biopsy data, machine-learning techniques are increasingly gaining attention in sample analysis, especially for multidimensional data such as RNA expression profiles. Yet, there is no agreement in the community...
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Milena Marycz dr inż.
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H2O˙+ and OH+ reactivity versus furan: experimental low energy absolute cross sections for modeling radiation damage
PublicationRadiotherapy is one of the most widespread and efficient strategies to fight malignant tumors. Despite its broad application, the mechanisms of radiation-DNA interaction are still under investigation. Theoretical models to predict the effects of a particular delivered dose are still in their infancy due to the difficulty of simulating a real cell environment, as well as the inclusion of a large variety of secondary processes. This...
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The Green Approach to the Synthesis of Bio-Based Thermoplastic Polyurethane Elastomers with Partially Bio-Based Hard Blocks
PublicationBio-based polymeric materials and green routes for their preparation are current issues of many research works. In this work, we used the diisocyanate mixture based on partially bio-based diisocyanate origin and typical petrochemical diisocyanate for the preparation of novel bio-based thermoplastic polyurethane elastomers (bio-TPUs). We studied the influence of the diisocyanate mixture composition on the chemical structure, thermal,...
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Cobalt(II) and Cobalt(III) Tri‐tert‐butoxysilanethiolates. Synthesis, Properties, Crystal and Molecular Structures of [Co{μ‐SSi(OBut)3}{SSi(OBut)3}(NH3)]2 and [Co{SSi(OBut)3}2(NH3)4][SSi(OBut)3] Complexes
PublicationThe heteroleptic neutral tri‐tert‐butoxysilanethiolate of cobalt(II) incorporating ammonia as additional ligand (1) has been prepared by the reaction of a cobalt(II) ammine complex with tri‐tert‐butoxysilanethiol in water. Complex 1, dissolved in hexane, undergoes oxidation in an ammonia saturated atmosphere to the ionic cobalt(III) compound 2. Molecular and...
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Pre-analytical aspects in metabolomics of human biofluids – sample collection, handling, transport, and storage
PublicationMetabolomics is the field of omics research that offers valuable insights into the complex composition of biological samples. It has found wide application in clinical diagnostics, disease investigation, therapy prediction, monitoring of treatment efficiency, drug discovery, or in-depth analysis of sample composition. A suitable study design constitutes the fundamental requirements to ensure robust and reliable results from the...
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Novel 2-(2-arylmethylthio-4-chloro-5-methylbenzenesulfonyl)-1-(1,3,5-triazin-2-ylamino)guanidine derivatives: Inhibition of human carbonic anhydrase cytosolic isozymes I and II and the transmembrane tumor-associated isozymes IX and XII, anticancer activity, and molecular modeling studies
PublicationA series of novel 2-(2-arylmethylthio-4-chloro-5-methylbenzenesulfonyl)-1-(6-substituted-4-chloro-1,3,5-triazin-2-ylamino)guanidine derivatives 9–20 have been synthesized by substitution of chlorine atom at the 1,3,5-triazine ring in compounds 5–8 with 3- or 4-aminobenzenesulfonamide and 4-(aminomethyl)benzenesulfonamide hydrochloride. All the synthesized compounds were evaluated for their inhibitory activity toward hCA I, II,...
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Triplet–Triplet Annihilation Upconverting Liposomes: Mechanistic Insights into the Role of Membranes in Two-Dimensional TTA-UC
PublicationTriplet−triplet annihilation upconversion (TTA-UC) implemented in nanoparticle assemblies is of emerging interest in biomedical applications, including in drug delivery and imaging. As it is a bimolecular process, ensuring sufficient mobility of the sensitizer and annihilator to facilitate effective collision in the nanoparticle is key. Liposomes can provide the benefits of two-dimensional confinement and condensed concentration...
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Data fusion of sparse, heterogeneous, and mobile sensor devices using adaptive distance attention
PublicationIn environmental science, where information from sensor devices are sparse, data fusion for mapping purposes is often based on geostatistical approaches. We propose a methodology called adaptive distance attention that enables us to fuse sparse, heterogeneous, and mobile sensor devices and predict values at locations with no previous measurement. The approach allows for automatically weighting the measurements according to a priori...
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Neural network training with limited precision and asymmetric exponent
PublicationAlong with an extremely increasing number of mobile devices, sensors and other smart utilities, an unprecedented growth of data can be observed in today’s world. In order to address multiple challenges facing the big data domain, machine learning techniques are often leveraged for data analysis, filtering and classification. Wide usage of artificial intelligence with large amounts of data creates growing demand not only for storage...
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Effect of choline chloride based natural deep eutectic solvents on aqueous solubility and thermodynamic properties of acetaminophen
PublicationIn this work, natural deep eutectic solvents (NADESs) containing choline chloride as hydrogen bond acceptor and 1,2-propanediol, malic acid and tartaric acid as hydrogen bond donors have been synthesized and applied to enhance the aqueous solubility of model sparingly water-soluble drug – acetaminophen. The results indicate that the greatest impact on the solubility of acetaminophen have deep eutectic solvents based on 1,2-propanediol...
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The hydration of selected biologically relevant molecules – the temperature effect on apparent molar volume and compression
PublicationThe densities and sound velocities at T = (288.15, 293.15, 298.15, 303.15 and 308.15) K were measured for aqueous solutions of glycine, trimethylamine-N-oxide, taurine and N-methylacetamide. From these data, the apparent molar volumes, V the apparent molar isentropic compressions, KS,, and the Passynski hydration numbers of solutes were determined. The concentration dependencies of the calculated quantities, their limiting values...
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Obrony prac doktorskich na Wydziale Chemicznym
EventsDn. 30.06.2022 r. o godz. 12.15 w Audytorium 1.4 Wydziału Chemicznego PG (budynek nr 5) odbędzie się w trybie hybrydowym publiczna obrona pracy doktorskiej mgr inż. Jolanty Kamińskiej.
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The interpretation of the parameters of the equation used for the extrapolation of apparent molar volumes of the non-electrolyte (solutes) to the infinite dilution
PublicationThe paper discusses how to interpret the parameters of the basic equation used for the extrapolation of the apparent molar volume of the solute to infinite dilution. The common misunderstandings and oversimplifications have been pointed out. We present the alternative ways of the data interpretation that can be used to eliminate these obvious but frequent mistakes.
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Improvements and new functionalities of UNRES server for coarse-grained modeling of protein structure, dynamics, and interactions
PublicationIn this paper we report the improvements and extensions of the UNRES server (https://unres-server.chem.ug.edu.pl) for physics-based simulations with the coarse-grained UNRES model of polypeptide chains. The improvements include the replacement of the old code with the recently optimized one and adding the recent scale-consistent variant of the UNRES force field, which performs better in the modeling of proteins with the β and the...
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Structural changes of water caused by non-electrolytes: Volumetric and compressibility approach for urea-like analogues
PublicationHydration of thiourea (TU), hydroxyurea (HU, hydroxycarbamide), acetone (AC, 2-propanone) and dimethyl sulfoxide (DMSO) has been investigated with the help of the volumetric and compression measurement. The apparent molar volumes and the apparent molar isentropic (adiabatic) compression have been calculated from the density and speed of sound data at temperatures ranging from 288.15 to 308.15 K at atmospheric pressure (0.1 MPa)....
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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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Adiabatic Compressibilities of Divalent Transition-Metal Perchlorates and Chlorides in N,N-Dimethylacetamide and Dimethylsulfoxide
PublicationZmierzono prędkości rozchodzenia się dźwięku roztworów nadchloranów i chlorków manganu(II), kobaltu(II), niklu(II), miedzi(II) i cynku(II) w N,N-dimetyloacetamidzie i dimetylosulfotlenku w temperaturze 298.15 K. Obliczono ściśliwości adiabatyczne i pozorne ściśliwości adiabatyczne badanych roztworów. Przedyskutowano wpływ anionu i rodzaju rozpuszczalnika na uzyskane graniczne wartości pozornych ściśliwości adiabatycznych soli.
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Thermodynamic properties of inorganic salts in nonaqueous solvents. V. Apparent molar volumes and compressibilities of divalent transition metal bromides in N,N-dimethylformamide
PublicationZmierzono gęstości i szybkości rozchodzenia się dźwięku roztworów bromków dwuwartościowych metali przejściowych w N,N-dimetyloformamidzie. W oparciu o uzyskane parametry wyznaczono pozorne objętości i ściśliwości molowe. Dokonano analizy oraz zbadano wpływ kompleksowania na wyznaczone wielkości.
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Apparent molar compressibilities and volumes of some 1,1-electrolytes in N,N-dimethylacetamide and N,N-dimethylformamide
PublicationZmierzono gęstości roztworów tetrafenyloboranu sodu, bromku tetrafenylofosfoniowego, bromku sodu i nadchloranu sodu w N, N-dimetyloacetamidzie i N,N-dimetyloformamidzie w zakresie stężeń (0.015 to 0.40) mol·kg-1 w zakresie temperatur od 283.15 K do 333.15 K. Z uzyskanych danych obliczono pozorne i cząstkowe objętości molowe jak również rozszerzalności temperaturowe. Dodatkowo, wartości prędkości rozchodzenia się dźwięku...
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Thermodynamic properties of inorganic salt in nonaqeous solvents. IV. Apparent molar volumes and compressibilities of divalent transition-metal bromides and chlorides in acetonitrile
PublicationWykonano pomiary gęstości roztworów chlorków i bromków w acetonitrylu w temperaturze 288.15, 293.15, 298.15, 303.15, 308.15, 313.15 K oraz pomiar szybkości rozchodzenia się dźwięku w badanych roztworach w temperaturze 298.15 K. Uzyskane wartości pozwoliły wyznaczyć pozorne objętości molowe oraz pozorne adiabatyczne ściśliwości, których wartości oraz zmiany ze stężeniem tłumaczone są obecnością złożonych układów komplesów w roztworze.
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Thermodynamic properties of inorganic salts in nonaqueous solvents. III. Apparent molar volumes and compressibilities of divalent transition-metal chlorides in N,N-dimethylformamide
PublicationZmierzono gęstości i szybkości dźwięku dla roztworów chlorków dwuwartościowych metali przejściowych w N,N-dimetyloformamidzie. W oparciu o uzyskane wyniki wyznaczono pozorne objętości molowe, cząstkowe objętości molowe, rozszerzalności izobaryczne oraz ściśliwości adiabatyczne. Dokonano analizy oraz zbadano wpływ kompleksowania na wyznaczone wielkości.
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Apparent molar volume and compressinility of tetrabutylphosphonium bromide in various solvents
PublicationW oparciu o pomiary gęstości wyznaczono pozorne objętości molowe bromku czero-n-butylofosfoniowego w etanolu, 1-propanolu, 1-butanolu, acetonie i acetonitrylu w przedziale temperatur od 288,15 K do 323,15 K. Ponadto zmierzone w 298,15 K szybkości rozchodzenia się dźwięku w badanych cieczach pozwoliły obliczyć pozorne ściśliwości adiabatyczne bromku. Wielkości pozorne ekstrapolowano do nieskończenie rozcieńczonego stężenia w celu...
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Thermodynamic Properties of Inorganic Salts in Nonaqueous Solvents. VI. Apparent Molar Volumes, Expansibilities, and Compressibilities of Divalent Transition Metal Ions in Methanol and Dimethylsulfoxide
PublicationThe temperature dependence of the density of divalent transition metal perchlorates in dimethylsulfoxide as well as cobalt(II), nickel(II) perchlorates, and copper(II) trifluoromethanesulfonate in methanol was determined. Moreover, sound velocities for solutions of cobalt(II), nickel(II) perchlorates, and copper(II) trifluoromethanesulfonate in methanol have been measured at 298.15 K. From these data, the partial molar volumes,...
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Apparent Molar Volumes and Isentropic Compressibilities of Tetraalkylammonium Bromides in Aqueous Propane-1,2-diol. An Attempt to Design Hydraulic Liquids
PublicationApparent molar volumes and apparent molar compressibilities for tetramethylammonium, tetraethylammonium, tetrapropylammonium, and tetrabutylammonium bromides in water, propane-1,2-diol, and water−propane-1,2-diol mixtures (mass fraction: 0.25, 0.50, and 0.75) have been determined from solution density measurements at T = 288.15, 293.15, 298.15, 303.15, 308.15, 313.15, and 318.15 K and sound velocity measurements at T = 298.15 K...
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Physical and Thermophysical Properties of 1-Hexyl-1,4-diaza[2.2.2]bicyclooctanium Bis(trifluoromethylsulfonyl)imide Ionic Liquid
PublicationOwing to their unique properties, ionic liquids (ILs) have become a real alternative to organic compounds. Nowadays, ILs are commonly used in a number of areas such as chemical synthesis and separation techniques. However, ionic liquids continue to have a limited applicability in industry because the information on their physical and chemical properties is not readily available. This paper presents, for the first time, the results...
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Apparent Molar Volumes and Expansivities of Ionic Liquids Based on N-Alkyl-N-methylmorpholinium Cations in Acetonitrile
PublicationDensities of some acetonitrile solutions of ionic liquids based on N-alkyl-N-methyl-morpholinium cations, N-ethyl-N-methylmorpholinium bis(trifluoromethanesulfonyl)imide, N-butyl-N-methylmorpholinium bis(trifluoromethanesulfonyl)imide, N-methyl-N-octylmorpholinium bis(trifluoromethanesulfonyl)imide and N-decyl-N-methylmorpholinium bis(trifluoromethanesulfonyl)imide were measured at T = (298.15− 318.15) K and at atmospheric pressure....
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CPLFD-GDPT5: High-resolution gridded daily precipitation and temperature data set for two largest Polish river basins
PublicationThe CHASE-PL (Climate change impact assessment for selected sectors in Poland) Forcing Data–Gridded Daily Precipitation & Temperature Dataset–5 km (CPLFD-GDPT5) consists of 1951–2013 daily minimum and maximum air temperatures and precipitation totals interpolated onto a 5 km grid based on daily meteorological observations from the Institute of Meteorology and Water Management (IMGW-PIB; Polish stations), Deutscher Wetterdienst...
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G2DC-PL+: a gridded 2 km daily climate dataset for the union of the Polish territory and the Vistula and Odra basins
PublicationG2DC-PL+, a gridded 2 km daily climate dataset for the union of the Polish territory and the Vistula and Odra basins, is an update and extension of the CHASE-PL Forcing Data – Gridded Daily Precipitation and Temperature Dataset – 5 km (CPLFD-GDPT5). The latter was the first publicly available, high-resolution climate forcing dataset in Poland, used for a range of purposes including hydrological modelling and bias correction of...
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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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Thermodynamics and Intermolecular Interactions of Nicotinamide in Neat and Binary Solutions: Experimental Measurements and COSMO-RS Concentration Dependent Reactions Investigations
PublicationIn this study, the temperature-dependent solubility of nicotinamide (niacin) was measured in six neat solvents and five aqueous-organic binary mixtures (methanol, 1,4-dioxane, acetonitrile, DMSO and DMF). It was discovered that the selected set of organic solvents offer all sorts of solvent effects, including co-solvent, synergistic, and anti-solvent features, enabling flexible tuning of niacin solubility. In addition, differential...
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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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Jahn-Teller and related conical intersections in the benzene radical cation and the monofluoro derivate
PublicationThe multi-state multi-mode vibronic interactions in the benzene radical cation and its monofluoro derivative have been investigated theoretically, based on high-level electronic structure calculations for the system parameters and a quantum treatment of the nuclear motion. The available experimental data are well reproduced. The interplay of different vibronic coupling mechanisms is pointed out leading to multiple nonadiabatic...
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Simplified AutoDock force field for hydrated binding sites
Publicationhas been extracted from the Protein Data Bank and used to test and recalibrate AutoDock force field. Since for some binding sites water molecules are crucial for bridging the receptor-ligand interactions, they have to be included in the analysis. To simplify the process of incorporating water molecules into the binding sites and make it less ambiguous, new simple water model was created. After recalibration of the force field on...
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Cross sections for electron collision with pyridine [C5H5N] molecule
PublicationThe absolute grand -total cross section (TCS) for electron scattering from pyridine, C5H5N, molecules has been measured at impact energies from 0.6 to 300 eV in the linear electron-transmission experiment. The obtained TCS energy dependence appears to be typical for targets of high electric-dipole moment; the cross section generally decreases with rising energy, except for the 3–20 eV range, where a broad enhancement peaked near...