cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.5281/zenodo.18819824
title: Datos sintéticos para el taller4-GPI

description: Conjunto de datos sintéticos generado para fines académicos en el curso Gestión de Proyectos de Investigación y Ciencia Abierta de la Universidad de los Andes, el cual tiene de propósito implementar buenas prácticas de organización, documentación y trazabilidad en un entorno de desarrollo colaborativo mediante GitHub y Zenodo.
DOI: 10.15468/dl.p9u99v
title: Occurrence Download

description: A dataset containing 0 species occurrences available in GBIF matching the query:
{
 "and" : [
 "HasGeospatialIssue is false",
 "HasCoordinate is true",
 "OccurrenceStatus is Present",
 {
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 "BasisOfRecord" : [
 "is one of (Fossil, Living Specimen)"
 ]
 }
 },
 "DistanceFromCentroidInMeters is greater than or equal to 2000",
 "Geometry POLYGON ((105.610544 14.999999, 179.999961 14.999999, 179.999961 65.08290100000001, 105.610544 65.08290100000001, 105.610544 14.999999))",
 "TaxonKey is Pristiapogon abrogramma"
 ]
}

 The dataset includes 0 records from 0 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0004909-260226173443078/datasets/export for details.
DOI: 10.34804/supra.20210928347
title: Counterion Binding in Solutions of p-Sulfonatocalix[4]arene

description:  23Na relaxation NMR measurements and self-diffusion coefficients for sodium cations and p-sulfonatocalix[n]arenes (SCn) were obtained to confirm that monovalent inorganic cations are complexed by SC4. In the absence of added salts and at neutral pH, the cavity of p-sulfonatocalix[4]arene (SC4) fully binds an Na+ counterion. Our results provide evidence that when investigating the complexation of inorganic cations by SC4 a competitive binding scheme must be considered if more than one cation is present in solution. Moreover, it has been shown for the first time that SC6 and SC8 can also complex monovalent inorganic (sodium) cations.
DOI: 10.34804/supra.20210928129
title: A synthetic host-guest system achieves avidin-biotin affinity by overcoming enthalpy-entropy compensation

description: The molecular host cucurbit[7]uril forms an extremely stable inclusion complex with the dicationic ferrocene derivative bis(trimethylammoniomethyl)ferrocene in aqueous solution. The equilibrium association constant for this host-guest pair is 3 × 1015 M−1 ( K d = 3 × 10−16 M), equivalent to that exhibited by the avidin–biotin pair. Although purely synthetic systems with larger association constants have been reported, the present one is unique because it does not rely on polyvalency. Instead, it achieves its extreme affinity by overcoming the compensatory enthalpy–entropy relationship usually observed in supramolecular complexes. Its disproportionately low entropic cost is traced to extensive host desolvation and to the rigidity of both the host and the guest.
DOI: 10.34804/supra.20210928383
title: Thermodynamics of interactions between organic ammonium ions and sulfonatocalixarenes

description: null
DOI: 10.34804/supra.20210928372
title: Binding of cyclic carboxylates to octa-acid deep-cavity cavitand

description: As part of the fourth statistical assessment of modeling of proteins and ligands (sampl.eyesopen.com) prediction challenge, the strength of association of nine guests (1–9) binding to octa-acid host was determined by a combination of 1H NMR and isothermal titration calorimetry. Association constants in sodium tetraborate buffered (pH 9.2) aqueous solution ranged from 5.39 × 102 M−1 in the case of benzoate 1, up to 3.82 × 105 M−1 for trans-4-methylcyclohexanoate 7. Overall, the free energy difference between the free energies of complexation of these weakest and strongest binding guests was ΔΔG° = 3.88 kcal mol−1. Based on a multitude of previous studies, the anticipated order of strength of binding was close to that which was actually obtained. However, the binding of guest 3 (4-ethylbenzoate) was considerably stronger than initially estimated.
DOI: 10.34804/supra.2021092810
title: Interaction of Sulfonated Calix[n]arenes with Rhodamine B and Its Application to Determine Acetylcholine in a Real Neutral Aqueous Medium

description: Complexation between Rhodamine B (RB) and sulfonated calix [n] arenes (SCnA) were studied by means of UV-vis spectroscopy and fluorescence spectroscopy. In the presence of sulfonated calix[n] arenes,...
DOI: 10.34804/supra.20210928137
title: A Color Sensor for Catecholamines

description: Right in front of your eyes: Upon addition of a catecholamine to a catechol-containing receptor precomplexed with a dye, a change in color from orange to deep red signals the release of the dye and c...
DOI: 10.34804/supra.2021092839
title: Acyclic cucurbit[n]uril-type molecular containers: influence of glycoluril oligomer length on their function as solubilizing agents

description: A series of glycoluril molecular clips and acyclic CB[n]-type receptors are tested as solubilizing agents for insoluble drugs.
DOI: 10.34804/supra.2021092823
title: Anion Complexation and The Hofmeister Effect

description: The strength of association between the hydrophobic, concave binding site of a deep-cavity cavitand and the ClO4− ion is controlled by co-salts in a manner that follows the Hofmeister series. A compe...
DOI: 10.34804/supra.2021092873
title: Deciphering the Specific High-Affinity Binding of Cucurbit[7]uril to Amino Acids in Water

description: This work presents a systematic study on the host–guest interactions between the macrocyclic host molecule cucurbit[7]uril (CB[7]) and amino acids (AAs) including three basic AAs (Lys, Arg, and His) and three aromatic AAs (Phe, Tyr, and Trp) to elucidate the origin of the high selectivity of CB[7] toward AA residues in proteins. Complex formation between CB[7] and each AA was examined in solution (by isothermal titration calorimetry and NMR) as well as in the gas phase (by ion mobility mass spectrometry and collision-induced dissociation), and the results were further combined with computational investigations. Generally, the aromatic AAs show higher binding affinities than the basic AAs in buffer solutions with various pH values. On the contrary, the gas-phase stabilities of the basic AA complex ions are higher than those of the aromatic AA complex ions, suggesting that the direct ion–dipole interactions between the charged side chains of the basic AAs and the polar carbonyl groups of CB[7] predominate in the absence of water. The ion–dipole interactions are less significant in water, since the original interactions of the guests with water are lost upon complex formation. In contrast, the transfer of the hydrophobic groups from the bulk into the hydrophobic CB[7] cavity suffers less from the desolvation penalty, resulting in higher binding affinities in water. Therefore, initial guest solvation is another key factor which should be considered when designing high-affinity host–guest systems, in addition to the contribution from the release of high-energy water molecules from the CB[7] cavity (J. Am. Chem. Soc. 2012, 134, 15318–15323).
DOI: 10.34804/supra.2021092887
title: Synthesis of ru(bpy)3-viologen and its complex included by p-sulfonatocalix[4]arene in a U-type binding manner

description: null
DOI: 10.34804/supra.20230630477
title: Oxatub[4]arene: a molecular “transformer” capable of hosting a wide range of organic cations

description: Oxatub[4]arene was found to be able to host a wide range of organic cations. This strong binding ability is believed to originate from its four interconvertible and deep-cavity conformers.
DOI: 10.34740/kaggle/dsv/14999275
title: Peer-to-Peer Boliviano (BOB) Exchange Data
DOI: 10.15468/dl.3andcw
title: Occurrence Download

description: A dataset containing 101 species occurrences available in GBIF matching the query:
{
 "and" : [
 "HasGeospatialIssue is false",
 "HasCoordinate is true",
 "OccurrenceStatus is Present",
 {
 "not" : {
 "BasisOfRecord" : [
 "is one of (Fossil, Living Specimen)"
 ]
 }
 },
 "DistanceFromCentroidInMeters is greater than or equal to 2000",
 "Geometry POLYGON ((105.610544 14.999999, 179.999961 14.999999, 179.999961 65.08290100000001, 105.610544 65.08290100000001, 105.610544 14.999999))",
 "TaxonKey is Plectorhinchus vittatus"
 ]
}

 The dataset includes 101 records from 16 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0004911-260226173443078/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.34804/supra.2021092849
title: Binding affinities of cucurbit[n]urils with cations

description: High binding constants of 19 inorganic cations with the cucurbit[n]uril homologues (CBn, n = 5, 6, 7, 8) in water were determined and the far-reaching consequences and interferences of the high affinities (millimolar to micromolar) are discussed.
DOI: 10.34804/supra.2021092883
title: Rational design and implementation of a cucurbit[8]uril-based indicator-displacement assay for application in blood serum

description: In this study, we report the first supramolecular indicator displacement assay (IDA) based on cucurbit[n]uril (CBn) host and a [2.2]paracyclophane derivative as indicator that is operational in blood serum.
DOI: 10.15468/dl.scu8hh
title: Occurrence Download

description: A dataset containing 99 species occurrences available in GBIF matching the query:
{
 "and" : [
 {
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 },
 "EventDate 2026-02-12-2026-03-01"
 ]
}

 The dataset includes 99 records from 2 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0004903-260226173443078/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.34804/supra.20210928165
title: Charge-Mediated Recognition of N-Terminal Tryptophan in Aqueous Solution by a Synthetic Host

description:  The molecular recognition of peptides and proteins in aqueous solution by designed molecules remains an elusive goal with broad implications for basic biochemical research and for sensors and separations technologies. This paper describes the recognition of N-terminal tryptophan in aqueous solution by the synthetic host cucurbit[8]uril (Q8). Q8 is known to form 1:1:1 heteroternary complexes with methyl viologen (MV) and a second aromatic guest. Here, the complexes of Q8·MV with (i) the four natural aromatic α-amino acids, (ii) four singly charged tryptophan derivatives, and (iii) four tryptophan-containing tripeptides were characterized by isothermal titration calorimetry, mass spectrometry, and UV−visible, fluorescence, and 1H NMR spectroscopy. We find that Q8·MV binds Trp−Gly−Gly with high affinity (Ka = 1.3 × 105 M-1), with 6-fold specificity over Gly−Trp−Gly, and with 40-fold specificity over Gly−Gly−Trp. Analysis of the nine indole-containing compounds suggests that peptide recognition is mediated by the electrostatic charge(s) proximal to the indole, and that the mode of binding is consistent for these compounds. Complex formation is accompanied by the growth of a visible charge-transfer band and the quenching of indole fluorescence. These optical properties, combined with the stability and selectivity of this system, are promising for applications in sensing and separating specific peptides.
DOI: 10.34804/supra.20210928106
title: Molecular Recognition and Chirality Sensing of Epoxides in Water Using Endo-Functionalized Molecular Tubes

description: Chiral epoxides are important intermediates in chemistry and biology. The high-throughput screening of asymmetric epoxidation conditions requires fast determination of the absolute configurations and ee values of chiral epoxides. Herein, we report molecular recognition and chiroptical sensing of epoxides in water using endo-functionalized molecular tubes. The absolute configurations and ee values were simultaneously determined by circular dichroism spectroscopy. In addition, real-time monitoring as well as the application to real asymmetric epoxidation was demonstrated. The method is simple, environmentally friendly, and amenable to high-throughput screening.
DOI: 10.34804/supra.20220628445
title: Fluorescent artificial receptor-based membrane assay (FARMA) for spatiotemporally resolved monitoring of biomembrane permeability

description: AbstractThe spatiotemporally resolved monitoring of membrane translocation, e.g., of drugs or toxins, has been a long-standing goal. Herein, we introduce the fluorescent artificial receptor-based membrane assay (FARMA), a facile, label-free method. With FARMA, the permeation of more than hundred organic compounds (drugs, toxins, pesticides, neurotransmitters, peptides, etc.) through vesicular phospholipid bilayer membranes has been monitored in real time (µs-h time scale) and with high sensitivity (nM-µM concentration), affording permeability coefficients across an exceptionally large range from 10–9–10–3 cm s–1. From a fundamental point of view, FARMA constitutes a powerful tool to assess structure-permeability relationships and to test biophysical models for membrane passage. From an applied perspective, FARMA can be extended to high-throughput screening by adaption of the microplate reader format, to spatial monitoring of membrane permeation by microscopy imaging, and to the compartmentalized monitoring of enzymatic activity.
DOI: 10.34804/supra.20210928235
title: Complexation of Some Amino Acids and Peptides by p-Sulfonatocalix[4]arene and Hexasodium p-Sulfonatocalix[6]arene in Aqueous Solution

description: The stability constants (log K), the reaction enthalpy(Δ H) and entropy (Δ S) of the complexesformed between some amino acids (glycine, L-alanine,L-valine, L-leucine, L-phenylalanine, L-tryptophan,L-threonine, and L-lysine) and peptides (glycyl-glycine,glycyl-L-alanine, glycyl-L-leucine, glycyl-L-phenylalanine,L-leucyl-glycine, L-leucyl-L-alanine, glycyl-L-valine,L-leucyl-glycyl-glycine, and glycyl-glycyl-glycine) withp-sulfonatocalix[4]arene and hexasodiump-sulfonatocalix[6]arene in aqueous solutions by meansof calorimetric titration have been investigated. The reportedresults demonstrate that the amino acids and peptides under studyform complexes with both p-sulfonatocalix[4]areneand hexasodium p-sulfonatocalix[6]arene. In the case of theamino acids and peptides the complexation with water-solublecalixarenes in aqueous solution is favored by enthalpiccontributions and disfavored by entropic contributions. However,no influence of the ring size of the calixarenes upon thecomplexation is observed. By comparison with the reaction ofthe sodium salt of phenol-4-sulfonic acid with amino acids amacrocyclic effect in case of the calixarenes is possible.
DOI: 10.15468/dl.5zguvj
title: Occurrence Download

description: A dataset containing 0 species occurrences available in GBIF matching the query:
{
 "and" : [
 "HasGeospatialIssue is false",
 "HasCoordinate is true",
 "OccurrenceStatus is Present",
 {
 "not" : {
 "BasisOfRecord" : [
 "is one of (Fossil, Living Specimen)"
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 }
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 "DistanceFromCentroidInMeters is greater than or equal to 2000",
 "Geometry POLYGON ((105.610544 14.999999, 179.999961 14.999999, 179.999961 65.08290100000001, 105.610544 65.08290100000001, 105.610544 14.999999))",
 "TaxonKey is Variichthys lacustris"
 ]
}

 The dataset includes 0 records from 0 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0004913-260226173443078/datasets/export for details.
DOI: 10.34804/supra.20210928186
title: Cucurbit[7]uril as a Supramolecular Artificial Enzyme for Diels-Alder Reactions

description: Copycat.: Cucurbit[7]uril (CB[7]) is able to catalyse DielsâAlder reactions for substituted and otherwise unreactive N-allyl-2-furfurylamines, thus imitating the role of a DielsâAlderase enzyme. Desp...
DOI: 10.34804/supra.20210928253
title: Transition-Metal-Promoted Chemoselective Photoreactions at the Cucurbituril Rim

description: When included in a supramolecular barrel with transition-metal ions as lids, bicyclic azoalkanes undergo phase-selective photolysis to afford new photoproducts and photoproduct distributions. In the ...
DOI: 10.34804/supra.20210928370
title: Highly Sensitive Fluorescence Response to Inclusion Complex Formation of Berberine Alkaloid with Cucurbit[7]uril

description:  The effect of inclusion complex formation on the fluorescence properties of berberine, a clinically important natural alkaloid, was studied using cucurbit[7]uril as macrocyclic host compound. The formation of a very stable 1:1 inclusion complex led to about 500-fold fluorescence intensity enhancement, which facilitated the detection of berberine even below nanomolar concentration. Addition of NaCl caused a significant change in the association constant and the fluorescence characteristics of the complex, whereas the variation of the anion had a small effect. 1-Alkyl-3-methylimidazolium type ionic liquids altered the fluorescent properties of the berberine−cucurbit[7]uril complex much more efficiently than did NaCl. Time-resolved fluorescence studies showed ternary complex formation. Because berberine fluorescence is insensitive to pH and increases substantially upon inclusion in cucurbit[7]uril, the reversible self-assembly of this host−guest pair may find analytical application in enzyme assays.
DOI: 10.34804/supra.20210928283
title: A Fluorescence-Based Supramolecular Tandem Assay for Monitoring Lysine Methyltransferase Activity in Homogeneous Solution

description: Abstract The demand for practical and convenient enzyme assays for histone lysine methyltransferases (HKMTs) emerges along with the rapid development of this young class of enzymes. A supramolecula...
DOI: 10.15468/dl.5hqvaf
title: Occurrence Download

description: A dataset containing 99 species occurrences available in GBIF matching the query:
{
 "and" : [
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 ]
 },
 "EventDate 2026-02-12-2026-03-01"
 ]
}

 The dataset includes 99 records from 2 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0004904-260226173443078/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.34804/supra.20210928391
title: A Visible–Near‐Infrared Light‐Responsive Host–Guest Pair with Nanomolar Affinity in Water

description: Abstract The discovery of stimuli-responsive high affinity host–guest pairs with potential applications under biologically relevant conditions is a challenging goal. This work reports a high-affini...
DOI: 10.5281/zenodo.18814387
title: Data: Elemental Characteristics Primacy and High-Entropy Effects Evolution in Medium- and High-Entropy Thermoelectrics with Low Lattice Thermal Conductivity
DOI: 10.5281/zenodo.18814388
title: Data: Elemental Characteristics Primacy and High-Entropy Effects Evolution in Medium- and High-Entropy Thermoelectrics with Low Lattice Thermal Conductivity