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Reactivity of the ethyl oleate in the [3+2] cycloaddition to arylonitrile N-oxide: a reexamination; explanation of the reaction between arylonitrile N-oxide and ethyl oleate based on DFT quantum chemical calculations.
No full textThis collection contains data from quantum-chemical calculations that enable the design of isoxazoline synthesis via the reaction of arylonitrile N-oxides with ethyl oleate. In particular, it includes state-function values (entropy, enthalpy, Gibbs free energy) for the reactant, transition, and product states in a solvent environment, as well as fundamental geometric parameters of these structures. Please consult the Readme.txt file for additional information.</p
Results of all-atom and coarse-grained molecular dynamics simulations of Osh6 protein
No full textData behind figure 8 in the open access publication titled "Coordination of transporter, cargo, and membrane properties during non-vesicular lipid transport" by Alena Ballekova, Andrea Eisenreichova, Bartosz Różycki, Evzen Boura, and Jana Humpolickova (Communications Biology 7: 1585, 2024, https://doi.org/10.1038/s42003-024-07301-3). For details, see "readme.txt" file in the ZIP archive.</p
Badanie ankietowe na temat pamięci kultury szlacheckiej we współczesnej Polsce
No full textAnkieta socjologiczna miała na celu określenie skali zachowania i form upamiętniania dorobku kulturowego rodzimego stanu szlacheckiego we współczesnym polskim społeczeństwie.Badanie wykorzystano przy pisaniu rozprawy doktorskiej na temat "Pamięci kultury szlacheckiej we współczesnej Polsce" w trakcie kształcenia w Szkole Doktorskiej Nauk Humanistycznych i Społecznych Uniwersytetu Zielonogórskiego.Przed rozpoczęciem badania respondentów poproszono o podanie miejscowości pochodzenia (odpowiedź nieobowiązkowa).Pytania zamknięte wielokrotnego wyboru dotyczyła następujących aspektów:1 Które cechy uważa się za typowe dla polskiej szlachty?Zestaw odpowiedzi: honor, warcholstwo, złota wolność, odpowiedzialność za dane słowo, pijaństwo, patriotyzm, ucisk chłopów, samowola2 Które z podanych niżej pojęć można skojarzyć z kulturą szlachecką?Zestaw odpowiedzi: dworek, kosynier, portret przodka, topienie Marzanny, pasowanie,herb3 Które z podanych pojęć świadczy o trwaniu kultury szlacheckiej w Polsce?Zestaw odpowiedzi: 12 potraw wigilijnych, polonez, punktualność, słowo honoru, polowanie, pracowitość, fair-play, gościnność4 Które z poniższych współczesnych powiedzeń można łączyć z trwaniem kultury szlacheckiej?Zestaw odpowiedzi: szlachcic na zagrodzie równy wojewodzie, szlachta nie pracuje, szlachectwo zobowiązuje, zastaw się a postaw się, tylko krowa nie zmienia zdania, każdy sobie rzepkę skrobie5 Które postaci kojarzą się z kulturą szlachecką?Zestaw odpowiedzi: Bartosz Głowacki, Rejtan, Kmicic, Jakub Szela, Pan Tadeusz, Maciej BorynaPytania zamknięte jednokrotnego wyboru dotyczyły:6 Czy kultura szlachecka jest obecna we współczesnej kulturze polskiej?Zestaw odpowiedzi: tak, nie, nie mam zdania7 Proszę podać pochodzenie swojej rodziny:Zestaw odpowiedzi: chłopskie, mieszczańskie, szlacheckie, nie wiem8 Ogólna ocena dziedzictwa kultury szlacheckiej:Zestaw odpowiedzi: pozytywna, negatywna, nie mam zdania.Subiektywna ocena respondenta dotycząca dziedzictwa kulturowego rodzimej szlachty kończyła badanie ankietowe.</p
Test Postaw Utajonych - Pamięć kultury szlacheckiej we współczesnej Polsce
No full textTest Utajonych Skojarzeń IAT - Pamięć kultury szlacheckiej we współczesnej PolsceTest Utajonych Skojarzeń miał na celu określenie postaw utajonych wobec pamięci dorobku kulturowego rodzimego stanu szlacheckiego we współczesnym polskim społeczeństwie.Badanie wykorzystano przy pisaniu rozprawy doktorskiej na temat "Pamięci kultury szlacheckiej we współczesnej Polsce" w trakcie kształcenia w Szkole Doktorskiej Nauk Humanistycznych i Społecznych Uniwersytetu Zielonogórskiego.Przed rozpoczęciem badania respondentów poproszono o podanie wieku oraz płci (odpowiedź nieobowiązkowa).Wykonując badanie respondenci grupowali proponowane kategorie (pamiętane/zapomniane) oraz wyobrażenia szlachty oraz nieszlachty w 7 następujących po sobie etapach.Pamiętane: dworkowy styl, zastaw się a postaw się, biesiada, polonez, złota wolność, grzybobranie, szlachta nie pracuje, 12 potraw wigilijnychZapomniane: dobre maniery, patriarchalność, gościnność, honor, wiejska sielanka, służba ojczyźnie, herb, nadmiar wolnego czasuoraz graficzne przedstawienie postaci w kategoriach: Szlachcic i Nieszlachcic.Poszczególne zestawy wyżej wymienionych kategorii dla każdego badania były losowo typowane przez komputer. </p
Effects of cyanobacterial oligopeptides: anabaenopeptin-B, aeruginosin-98B and their mixture on oxidative stress biomarkers, HSP70 production and tyrosine phosphatase activity in three aquatic invertebrate species: Brachionus calyciflorus, Thamnocephalus platyurus and Chironomus aprilinus
No full textDane z czytnika mikropłytek po przeprowadzeniu testów ELISA</p
Plain Capping for Improved Accuracy of Approximate One- and Two-Electron Densities at Two-Particle Coalescence Points
No full textMateriały związane z publikacją pt. Plain Capping for Improved Accuracy of Approximate One- and Two-Electron Densities at Two-Particle Coalescence Points</p
Different RNA recognition by ProQ and FinO depends on the sequence surrounding intrinsic terminator hairpins
No full textData underlying the article: Different RNA recognition by ProQ and FinO depends on the sequence surrounding intrinsic terminator hairpinsArticle DOI: 10.1261/rna.080206.124DATA & FILE OVERVIEWFile List:Fig.1 - Data presented in Figure 1, Supplemental Figure S4 and Supplemental Figure S5. The Fig.1 folder contains a table file with five columns (RNA name, experiment repetition, protein type used in the binding experiment (Escherichia coli ProQ, ProQNTD, or FinO), protein concentration in nanomolar scale, and calculated fraction bound. The folder also contains PNG images of gels for each repetition, named in the format [RNA name]-[protein type]-[repetition].Fig.2 - Data presented in Figure 2 and Supplemental Figure S6. The Fig.2 folder contains a table file with five columns (RNA name, experiment repetition, protein type used in the binding experiment (Escherichia coli ProQNTD, or FinO), protein concentration in nanomolar scale, and calculated fraction bound. The folder also contains PNG images of gels for each repetition, named in the format [RNA name]-[protein type]-[repetition]. Fig.3 - Data presented in Figure 3 and Supplemental Figure S7. The Fig.3 folder contains a table file with five columns (RNA name, experiment repetition, protein type used in the binding experiment (Escherichia coli ProQNTD, or FinO), protein concentration in nanomolar scale, and calculated fraction bound. The folder also contains PNG images of gels for each repetition, named in the format [RNA name]-[protein type]-[repetition].Fig.4 - Data presented in Figure 4 and Supplemental Figure S10. The Fig.4 folder contains a table file with five columns (RNA name, experiment repetition, protein type used in the binding experiment (Escherichia coli ProQNTD, or FinO), protein concentration in nanomolar scale, and calculated fraction bound. The folder also contains PNG images of gels for each repetition, named in the format [RNA name]-[protein type]-[repetition].Fig.5 - Data presented in Figure 5 and Supplemental Figure S13. The Fig.5 folder contains a table file with five columns (RNA name, experiment repetition, protein type used in the binding experiment (Escherichia coli ProQNTD, or FinO), protein concentration in nanomolar scale, and calculated fraction bound. The folder also contains PNG images of gels for each repetition, named in the format [RNA name]-[protein type]-[repetition].Fig.6 - Data presented in Figure 6 and Supplemental Figure S15. The Fig.6 folder contains a table file with five columns (RNA name, experiment repetition, protein type used in the binding experiment (Escherichia coli ProQNTD, or FinO), protein concentration in nanomolar scale, and calculated fraction bound. The folder also contains PNG images of gels for each repetition, named in the format [RNA name]-[protein type]-[repetition].Fig_7_sequences - File contains amino acid sequences of ProQ and FinO proteins used in the modeling of RNA binding surfaces presented in Figure 7Supplemental_Fig_S1_sequences - The file contains nucleotide sequences of the terminator hairpins of the top 20 ProQ-specific RNA ligands identified in the previous CLIP-seq study in Escherichia coli (Holmqvist et al. 2018), whose peaks map to the regions containing intrinsic transcription terminator. The secondary structures of these hairpins are presented in Supplemental Figure S1.Supplemental_Fig_S2_sequences - The file contains nucleotide sequences of the terminator hairpins of the top 20 ProQ-specific RNA ligands identified in the previous RIL-seq study in Escherichia coli (Melamed et al. 2020), which were annotated either as 3ʹ-UTRs or sRNAs. The secondary structures of these hairpins are presented in Supplemental Figure S2.Supplemental_Fig_S3_sequences - The file contains nucleotide sequences of the two main Salmonella enterica FinO-specific RNA ligands, FinP and RepX, which were detected using RIP-seq (El Mouali et al. 2021). The secondary structures of these hairpins are presented in Supplemental Figure S3.Supplemental_Fig_S8 - Data presented in Supplemental Figure S8. The Supplemental_Fig_S8 folder contains a table file with five columns (RNA name, experiment repetition, protein type used in the binding experiment (Escherichia coli ProQNTD, or FinO), protein concentration in nanomolar scale, and calculated fraction bound. The folder also contains PNG images of gels for each repetition, named in the format [RNA name]-[protein type]-[repetition].Supplemental_Fig_S9 - Data presented in Supplemental Figure S8. The Supplemental_Fig_S8 folder contains a table file with five columns (RNA name, experiment repetition, protein type used in the binding experiment (Escherichia coli ProQNTD, or FinO), protein concentration in nanomolar scale, and calculated fraction bound. The folder also contains PNG images of gels for each repetition, named in the format [RNA name]-[protein type]-[repetition].Supplemental_Fig_S11 - Data presented in Supplemental Figure S11. The Supplemental_Fig_S11 folder contains a table file with five columns (RNA name, experiment repetition, protein type used in the binding experiment (Escherichia coli ProQNTD, or FinO), protein concentration in nanomolar scale, and calculated fraction bound. The folder also contains PNG images of gels for each repetition, named in the format [RNA name]-[protein type]-[repetition].Supplemental_Fig_S12 - Data presented in Supplemental Figure S12. The Supplemental_Fig_S12 folder contains a table file with six columns (RNA name, experiment repetition, lane in the gel, protein type used in the competition experiment (Escherichia coli ProQ, or FinO), protein concentration in nanomolar scale, and calculated fraction bound. The folder also contains PNG images of gels for each repetition, named in the format [RNA name]-competition-[repetition].Supplemental_Fig_S14 - Data presented in Supplemental Figure S14. The Supplemental_Fig_S14 folder contains a table file with six columns (RNA name, experiment repetition, lane in the gel, protein type used in the competition experiment (Escherichia coli ProQ, or FinO), protein concentration in nanomolar scale, and calculated fraction bound. The folder also contains PNG images of gels for each repetition, named in the format [RNA name]-competition-[repetition].Supplemental_Fig_S16_sequences - The file contains nucleotide sequences of selected regions including 10 nucleotides upstream of the terminator hairpin on the 5ʹ side and the entire polyU tail on the 3ʹ side of the malM or cspE RNAs from different bacterial species. These sequences were used in the alignment presented in Supplemental Figure S16. The sequences used in the analysis were obtained from the NCBI database.Information about funding sources that supported the collection of the data: This work was supported by National Science Centre in Poland [grants No. 2020/39/O/NZ1/02448 and No. 2018/31/B/NZ1/02612]. Funding for open access charge: National Science Centre [2020/39/O/NZ1/02448] and Adam Mickiewicz University.</p
Tuneable anion recognition at the lower rim of resorcin[4]arenes: strength, selectivity, and transport
No full textAnions are involved in nearly all biological processes and play a cardinal role in various industrial environments. The study of anion complexation is of significant academic interest, forming a fundamental pillar of supramolecular chemistry and finding applications in multiple areas such as sensing, catalysis, transport, etc. Furthermore, the sequestration of ecologically relevant anions such as chlorides, bisulfates, and nitrates from the environment would pose a huge benefit to the sustainable reprocessing of these anions. We recently discovered that resorcin[4]arenes, polyphenolic macrocyclic compounds traditionally known as cation receptors, can also bind anions when strong electron-withdrawing substituents are introduced at the upper rim with high apparent binding affinities. In the current study, we focus on the synthesis and binding properties of other derivatives with electron-withdrawing substituents (-CN, -CHO, -Br) at the upper rim, along with modifications at the lower rim of resorcin[4]arenes. We found a substantial increase in the binding affinity, which is attributed to the -CN group providing a strong electron-withdrawing effect through resonance and inductive effect, hence polarising the C-H hydrogen bond strongly enough to bind anions. Although the Hammett parameters state the opposite, this effect is more pronounced than the presence of -the NO2 substituent, at the same position, studied earlier. This makes macrocycle 4 the most effective anion receptor in the family of resorcinarenes, as per our knowledge. The log K values correlate well with the theoretically predicted ESP values for the receptors.Furthermore, the modifications at the lower rim enabled us to present a conclusive study regarding the changes in modes of binding affinity and selectivity of the receptors, as achieved in macrocycle 6, which was found to bind HSO4- exclusively, with a selectivity factor of 17 over similar tetrahedral oxyanions in THF/10% D2O. The advantages of using DFT calculations for the engineering of the receptor and prediction of binding properties are also stressed. </p
Dataset from studies on aminofullerenes as targeted inhibitors of EGFR
No full textThis dataset contains raw data from the analyses published in the article entitled “Aminofullerenes targeting EGFR: From pancreatic cancer inhibition to toxicology in Drosophila melanogaster (doi:10.1080/17435889.2025.2461985) published in journal Nanomedicine. The raw data were generated during spectroscopic characterization of nanomaterials (UV-VIS, FT-IR, XPS, XRF techniques), relaxivity measurements, cytotoxicity experiments, flow cytometry (cell cycle and cell death analysis) measurements, studies. The data provided correspond to figures published in the main article and supporting material file.</p
Studies of coordination compounds of divalent Pd and Pt ions with avibactam and their ability to inhibit the OXA-48 β-lactamase.
No full textQuantum Chemistry Calculation Files (.fchk): These files are the results of calculations performed using Gaussian software. They contain detailed information about the electronic structure of the studied molecules, such as molecular orbital energies, electron density distribution, and dipole properties. The .fchk (formatted checkpoint) format allows for easy processing and analysis of results using tools like GaussView.Files with Electrostatic Potential (MEP) Maps and Electron Density: The .cube format files contain three-dimensional data grids representing the distribution of electron density and electrostatic potential around molecules. These data are crucial for visualizing and analyzing molecular surface properties, which helps in understanding chemical reactivity and intermolecular interactions.Molecular Dynamics Simulation Files Using AMBER Software: These files contain atom movement trajectories over time, obtained from molecular dynamics simulations. These data enable the analysis of system dynamics, the study of conformational changes, and the investigation of chemical reaction mechanisms at the atomic level.</p
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