cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.34804/supra.2021092874
title: Molecular Tweezers with Varying Anions: A Comparative Study

description: Selective binding of the phosphate-substituted molecular tweezer 1a to protein lysine residues was suggested to explain the inhibition of certain enzymes and the aberrant aggregation of amyloid petide Aβ42 or α-synuclein, which are assumed to be responsible for Alzheimer’s and Parkinson’s disease, respectively. In this work we systematically investigated the binding of four water-soluble tweezers 1a–d (substituted by phosphate, methanephosphonate, sulfate, or O-methylenecarboxylate groups) to amino acids and peptides containing lysine or arginine residues by using fluorescence spectroscopy, NMR spectroscopy, and isothermal titration calorimetry (ITC). The comparison of the experimental results with theoretical data obtained by a combination of QM/MM and ab initio1H NMR shift calculations provides clear evidence that the tweezers 1a–c bind the amino acid or peptide guest molecules by threading the lysine or arginine side chain through the tweezers’ cavity, whereas in the case of 1d the guest molecule is preferentially positioned outside the tweezer’s cavity. Attractive ionic, CH-π, and hydrophobic interactions are here the major binding forces. The combination of experiment and theory provides deep insight into the host–guest binding modes, a prerequisite to understanding the exciting influence of these tweezers on the aggregation of proteins and the activity of enzymes.
DOI: 10.34804/supra.20220629454
title: Binding Studies on CB[6] with a Series of 1-Alkyl-3-methylimidazolium Ionic Liquids in an Aqueous System
DOI: 10.34804/supra.20220717460
title: Simultaneous analyte indicator binding assay (SBA) for the monitoring of reversible host–guest complexation kinetics

description: Competitive binding of an indicator dye and an optically silent guest was exploited to develop a powerful method for the accurate determination of the kinetic and thermodynamic parameters of host–guest complex formation.
DOI: 10.34804/supra.20210928190
title: Guanidinocalix[5]arene for sensitive fluorescence detection and magnetic removal of perfluorinated pollutants

description: AbstractPerfluorinated alkyl substances, such as perfluorooctane sulfonate (PFOS) and perfluorooctanoic acid (PFOA), are toxic materials that are known to globally contaminate water, air, and soil resources. Strategies for the simultaneous detection and removal of these compounds are desired to address this emerging health and environmental issue. Herein, we develop a type of guanidinocalix[5]arene that can selectively and strongly bind to PFOS and PFOA, which we use to demonstrate the sensitive and quantitative detection of these compounds in contaminated water through a fluorescent indicator displacement assay. Moreover, by co-assembling iron oxide nanoparticle with the amphiphilic guanidinocalix[5]arene, we are able to use simple magnetic absorption and filtration to efficiently remove PFOS and PFOA from contaminated water. This supramolecular approach that uses both molecular recognition and self-assembly of macrocyclic amphiphiles is promising for the detection and remediation of water pollution.
DOI: 10.34804/supra.20210928119
title: Intermolecular Complexation Between p-Sulfonated Calix[4,6,8]arene Sodium and Neutral Red

description: The inclusion complexation behavior of the dye guest molecule neutral red with three kinds of water-soluble p-sulfonated calix[n]arene sodium (n=4,6,8) was investigated. p-Sulfonated calix[4,6,8]arene sodium (pSC4, pSC6, pSC8) can react with neutral red to form inclusion complexes, which were confirmed by UV-vis absorption and fluorescence spectroscopy. Fluorescence spectroscopy experiments were performed in pH=4.6 acetic buffer solutions at 25 °C to calculate the stability constants (K S) for the stoichiometric 1:1 inclusion complexes of pSC4, pSC6 and pSC8 with neutral red. The thermodynamic parameters for the inclusion complexes were determined through a van’t Hoff analysis. Formation of the inclusion complexes of pSC4, pSC6 and pSC8 with neutral red was driven by favorable enthalpic changes with their accompanying negative entropy changes. The complex stability constants monotonically increased with the number of phenolic units in the calixarene ring, which was attributed mainly to electrostatic interactions and hydrogen bonding, rather than to the cavity size.
DOI: 10.34804/supra.2021092812
title: Host–Guest Complexes of Cyclodextrins and Nanodiamonds as a Strong Non‐Covalent Binding Motif for Self‐Assembled Nanomaterials

description: Abstract We report the inclusion of carboxy- and amine-substituted molecular nanodiamonds (NDs) adamantane, diamantane, and triamantane by β-cyclodextrin and γ-cyclodextrin (β-CD and γ-CD), which h...
DOI: 10.34804/supra.20210928393
title: Computational and Experimental Investigations of Supramolecular Assemblies of p-Sulfonatocalix[4]arene Organized by Weak Forces

description:  We report the study of the supramolecular assemblies formed by the incorporation of quaternary ammonium cations such as Me4N+ or Et4N+ into host−guest assemblies with p-sulfonatocalix[4]arene in the presence of a lanthanide(III) cation in water. We use microcalorimetry to characterize the formation of these supramolecular assemblies. We obtain a molecular description of these assemblies by performing molecular dynamics simulations over a very large period of time. The structures of these supramolecular complexes have been determined and discussed through specific interaction energy contributions. By combining MD simulations and 1NMR spectroscopy, we highlight a specific behavior of the supramolecular assembly with the Me4N+.
DOI: 10.34804/supra.20210928228
title: Thermodynamic Origin of Molecular Selective Binding of Bile Salts by Aminated β-Cyclodextrins

description:  To elucidate quantitatively the sidearm effects on the molecular selective binding of aminated β-cyclodextrins (β-CD), microcalorimetry titration has been performed in aqueous phosphate buffer solution (pH = 7.20) at 298.15 K to give the complex stability constants (Ks) and the standard free energy (ΔG°), enthalpy (ΔH°), and entropy changes (ΔS°) for the 1:1 inclusion complexation of β-CD (1), mono(6-amino-6-deoxy)-β-CD (2), mono(6-carboxymethylamino-6-deoxy)-β-CD (3), and mono[6-(R(−)-1-hydroxymethylpropylamino)-6-deoxy]-β-CD (4) with representative bile salts, deoxycholate, cholate, glycocholate, and taurocholate. The results obtained indicate that the aminated β-CDs could alter significantly the original molecular binding ability and selectivity of parent β-CD through the cooperative electrostatic interaction, van der Waals, and hydrophobic interactions between hosts and guests. As compared with parent 1 and aminated β-CD 2, glycine-modified β-CD 3 possessing a hydrophilic carboxylic group at the sidearm shows a lower binding ability toward bile salts, attributed to the relatively weaker hydrophobic interactions and the electrostatic repulsion between host and guest to some extent. However, the R(−)-2-amino-1-butanol-modified β-CD 4 possessing additional binding sites at the chiral sidearm could significantly orient the guest molecules to be included in cavity and thus evidently enhances the molecular binding ability and selectivity through steric interactions. Thermodynamically, the higher complex stability for inclusion complexation of aminated β-CDs is mainly resulting from enthalpy gain with smaller entropy loss. The combination of calorimetric titration experiments and ROESY spectra establishes the correlation between the thermodynamic parameters and the conformation of the resulting complex, and reveals the factors governing the molecular binding ability and selectivity of bile salts by aminated β-CDs.
DOI: 10.34804/supra.20210928373
title: Nanomolar Binding of Steroids to Cucurbit[n]urils: Selectivity and Applications

description: Cucurbit[n]urils (CBn, n = 7, 8) serve as artificial receptors for steroids (21 tested), including the hormones testosterone and estradiol as well as steroidal drugs. Fluorescence displacement titrations and isothermal titration calorimetry (ITC) provided up to nanomolar binding affinities in aqueous solution for these hydrophobic target molecules, exceeding the values of known synthetic receptors. Remarkable binding selectivities, even for homologous steroid pairs, were investigated in detail by NMR, X-ray crystal diffraction, ITC, and quantum chemical calculations. Notably, the CBn•steroid complexes are stable in water and buffers, in artificial gastric acid, and even in blood serum. Numerous applications have been demonstrated, which range from the solubility enhancement of the steroids in the presence of the macrocycles (up to 100 times, for drug delivery) and the principal component analysis of the fluorescence responses of different CBn•reporter dye combinations (for differential sensing of steroids) to the real-time monitoring of chemical conversions of steroids as substrates (for enzyme assays).
DOI: 10.34804/supra.20210928250
title: Modulation of Excited-State Proton Transfer of 2-(2′-Hydroxyphenyl)benzimidazole in a Macrocyclic Cucurbit[7]uril Host Cavity: Dual Emission Behavior and pKaShift

description: Abstract The effect of the macrocyclic host, cucurbit[7]uril (CB7), on the photophysical properties of the 2-(2′-hydroxyphenyl)benzimidazole (HPBI) dye have been investigated in aqueous solution by...
DOI: 10.15468/dl.c2bzy4
title: Occurrence Download

description: A dataset containing 1025 species occurrences available in GBIF matching the query:
{
 "and" : [
 "TaxonKey is one of (, , , , , , , , , , , , , , , , , , , Erigeron bellioides, , , , , , , , , , , , , , Erigeron semiovalis, , , , , , , Erigeron rivularis, , , Erigeron rivularis, , , , , , , , , )",
 "BasisOfRecord is one of (Specimen, Human Observation, Observation, Living Specimen, Machine Observation, Literature Occurrence)",
 "Geometry POLYGON((-180 -90,180 -90,180 90,-180 90,-180 -90))",
 "HasCoordinate is true",
 "HasGeospatialIssue is false"
 ]
}

 The dataset includes 1025 records from 34 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0004883-260226173443078/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.34740/kaggle/dsv/14999068
title: Balanced three Brain Neurological Classes MRIs
DOI: 10.34804/supra.20210928224
title: Label-free continuous enzyme assays with macrocycle-fluorescent dye complexes

description: null
DOI: 10.34804/supra.2021092834
title: Anion Binding to Hydrophobic Concavity Is Central to the Salting-in Effects of Hofmeister Chaotropes

description: For over 120 years it has been appreciated that certain salts (kosmotropes) cause the precipitation of proteins, while others (chaotropes) increase their solubility. The cause of this “Hofmeister effect” is still unclear, especially with the original concept that kosmotropic anions “make” water structure and chaotropes “break” it being countered by recent studies suggesting otherwise. Here, we present the first direct evidence that chaotropic anions have an affinity for hydrophobic concavity and that it is competition between a convex hydrophobe and the anion for a binding site that leads to the apparent weakening of the hydrophobic effect by chaotropes. In combination, these results suggest that chaotropes primarily induce protein solubilization by direct binding to concavity in the molten globule state of a protein.
DOI: 10.34804/supra.20210928192
title: Molecular-Recognition Properties of a Water-Soluble Cucurbit[6]uril Analogue

description:  The molecular-recognition properties of the cucurbit[6]uril analogue (1) in aqueous buffer (sodium acetate, 50 mM, pH 4.74, 25 °C) toward a variety of guests including alkanediamines (6−12), aromatics (14−32), amino acids (33−36), and nucleobases (37−42) were studied by fluorescence spectroscopy. For the alkanediamines studied (H2N(CH)nNH2, n = 6, 7, 8, 9, 10, 11, 12), the association constants increase as the length of the alkane (n) is increased. Host 1 is capable of forming strong complexes with guests containing aromatic rings with association constants (Ka) ranging from 102 to 106 M-1 as a result of the favorable π−π interactions that occur between host 1 and the aromatic rings of the guest when bound in the cavity of 1. Biologically relevant guests such as amino acids and nucleobases are also bound in the cavity of 1 with Ka values ranging from 103 to 106 M-1. Consequently, cucurbit[6]uril analogue 1 functions as a versatile fluorescent sensor for the presence of a wide range of chemically and biologically important substances in aqueous solution including nitroaromatics, neurotransmitters, amino acids, and nucleobases.
DOI: 10.34804/supra.20210928194
title: Cucurbituril‐Modulated Supramolecular Assemblies: From Cyclic Oligomers to Linear Polymers

description: Abstract Employing bis(p-sulfonatocalix[4]arenes) (bisSC4A) and N′,N′′hexamethylenebis(1-methyl-4,4′-bipyridinium) (HBV4+) as monomer building blocks, the assembly morphologies can be modulated by ...
DOI: 10.34804/supra.20210928337
title: A Molecular Tweezer for Lysine and Arginine

description:  Lysine and arginine play a key role in numerous biological recognition processes controlling, inter alia, gene regulation, glycoprotein targeting and vesicle transport. They are also found in signaling peptide sequences responsible, e.g. for bacterial cell wall biosynthesis, Alzheimer peptide aggregation and skin regeneration. Almost none of all artificial receptor structures reported to date are selective and efficient for lysine residues in peptides or proteins. An artificial molecular tweezer is introduced which displays an exceptionally high affinity for lysine (Ka ≈ 5000 in neutral phosphate buffer). It features an electron-rich torus-shaped cavity adorned with two peripheral anionic phosphonate groups. Exquisite selectivity for arginine and lysine is achieved by threading the whole amino acid side chain through the cavity and subsequent locking by formation of a phosphonate−ammonium/guanidinium salt bridge. This pseudorotaxane-like geometry is also formed in small basic signaling peptides, which can be bound with unprecedented affinity in buffered aqueous solution. NMR titrations, NOESY and VT experiments as well as ITC measurements and Monte Carlo simulations unanimously point to an enthalpy-driven process utilizing a combination of van der Waals interactions and substantial electrostatic contributions for a conformational lock. Since DMSO and acetonitrile compete with the amino acid guest inside the cavity, a simple change in the cosolvent composition renders the whole complexation process reversible.
DOI: 10.15468/dl.kjsubd
title: Occurrence Download

description: A dataset containing 1076 species occurrences available in GBIF matching the query:
{
 "and" : [
 "HasCoordinate is true",
 "HasGeospatialIssue is false",
 "OccurrenceStatus is Present",
 "TaxonKey is Glaucus atlanticus"
 ]
}

 The dataset includes 1076 records from 49 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0004894-260226173443078/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.5281/zenodo.18812811
title: A Hybrid Superdroplet–Bin Microphysics Approach Reveals How Large Salt Particles Trigger Rain in Non-precipitating Warm Convective Clouds

description: dataset of the research named as "A Hybrid Superdroplet–Bin Microphysics Approach Reveals How Large Salt Particles Trigger Rain in Non-precipitating Warm Convective Clouds"
DOI: 10.5281/zenodo.18812810
title: A Hybrid Superdroplet–Bin Microphysics Approach Reveals How Large Salt Particles Trigger Rain in Non-precipitating Warm Convective Clouds

description: dataset of the research named as "A Hybrid Superdroplet–Bin Microphysics Approach Reveals How Large Salt Particles Trigger Rain in Non-precipitating Warm Convective Clouds"
DOI: 10.34804/supra.20210928227
title: Ultrasensitive and specific fluorescence detection of a cancer biomarkerviananomolar binding to a guanidinium-modified calixarene

description: A well-designed macrocycle affords nanomolar binding to a cancer biomarker lysophosphatidic acid, showing potential application in the diagnosis of gynecologic cancers.
DOI: 10.34804/supra.20210928301
title: Molecular Recognition Thermodynamics of Pyridine Derivatives by Sulfonatocalixarenes at Different pH Values

description:  The complex stability constants (Ka) and thermodynamic parameters (ΔG°, ΔH°, and TΔS°) for 1:1 complexation of water-soluble calix[4]arene, thiacalix[4]arene, and calix[5]arene sulfonates with pyridine and their methylated derivatives have been determined by means of isothermal titration calorimetry at pH 2.0 and 7.2 at 298.15 K, and their binding modes have been investigated by NMR spectroscopy. The results obtained show that sulfonatocalixarenes afford stronger binding ability toward pyridine guests at pH 2.0, attributable to the positive electrostatic interactions and the more extensive desolvation effects, but present higher molecular selectivity at pH 7.2 owing to the strengthened C−H···π interactions. The pH-responsible binding ability and molecular selectivity are discussed from the viewpoint of electrostatic, π-stacking, van der Waals interactions and size-fit relationship between host and guest. A close comparison further demonstrates that the C−H···π interactions and van der Waals interactions play a more important role than π···π interactions in the present inclusion complexation.
DOI: 10.15468/dl.wuaek9
title: Occurrence Download

description: A dataset containing 0 species occurrences available in GBIF matching the query:
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 "and" : [
 "HasGeospatialIssue is false",
 "HasCoordinate is true",
 "OccurrenceStatus is Present",
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 "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 Pseudomugil paludicola"
 ]
}

 The dataset includes 0 records from 0 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0004898-260226173443078/datasets/export for details.
DOI: 10.34804/supra.2021092891
title: Supramolecular control of phthalocyanine dye aggregation

description: (2014). Supramolecular control of phthalocyanine dye aggregation. Supramolecular Chemistry: Vol. 26, Cucurbit[n]uril: Molecular Barrels of Opportunity (ICCB 2013), pp. 642-647.
DOI: 10.15468/dl.7tg2qt
title: Occurrence Download

description: A dataset containing 1076 species occurrences available in GBIF matching the query:
{
 "and" : [
 "HasCoordinate is true",
 "HasGeospatialIssue is false",
 "OccurrenceStatus is Present",
 "TaxonKey is Glaucus atlanticus"
 ]
}

 The dataset includes 1076 records from 49 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0004897-260226173443078/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.5281/zenodo.18800030
title: Photografted Zwitterionic Coatings Limit Biofilm on Composite Resins

description: raw data
DOI: 10.5281/zenodo.18800029
title: Photografted Zwitterionic Coatings Limit Biofilm on Composite Resins

description: raw data
DOI: 10.57783/kvex-8545
title: LibreChat
DOI: 10.20383/101.025
title: Soil Moisture Data from the Brightwater Creek Pasture Site (2012-2014)

description: This dataset includes root-zone and surface soil moisture measurements from a heterogeneous grazed pasture site (containing both Solonetzic (sodic) and Chernozemic (non-sodic) soil) located within the Brightwater Creek watershed (central Saskatchewan). Surveys of surface soil moisture (0–6cm) were conducted on four different measurement days ranging from extreme wet to extreme dry conditions. On each survey, moisture was measured over a 500m by 500m area at a grid spacing of 20m resulting in 625 points. Root-zone soil moisture (0–110cm) was monitored at 21 locations, primarily with 50m spacing along 2 transects. Measurements were taken at 20, 40, 60, 80, and 100cm depth by neutron probe; bi-weekly in 2012–2013 and monthly in 2014. At each monitoring location, the potential controls on soil moisture were measured. This included elevation, vegetation type, maximum snow water equivalent, bulk density, and the exchangeable sodium percentage. This data is suitable for examining the spatial and temporal variability of soil moisture and its controlling factors, as well as testing upscaling techniques.
DOI: 10.20383/101.010
title: Fortress Mountain Snow Laboratory, Blowing Snow Camera Measurements, and Wind Velocity Data

description: These data files include airborne blowing snow density measurements using a portable highspeed camera and 432 nm wavelength laser light plane apparatus. Blowing snow measurements were taken in the first 30 mm above the snow surface. Approx 30 cm away in the spanwise direction across the mean wind direction were two Campbell Scientific CSAT3 sonic anemometers situated on a single mast. The anemometers sampled raw measurements at 50 Hz. The height about snow for the two anemometers (Upper=U, Lower=L) varied throughout the season: 20 Nov 2015: U=150 cm L=20 cm ; 4 Dec 2015: U=170 cm L=40 cm ; Dec 7 2015: U=170 cm L=40 cm ; Feb 3 2016: U=155 cm L=25 cm ; Mar 3 2016: U=140 cm L=10 cm The basin is located in the headwater of Saskatchewan River Basin that provides vital water supplies to the Canadian Prairie Provinces.
DOI: 10.20383/101.035
title: Hydrological and meteorological dataset from the Lake O’Hara alpine hydrological observatory, 2004-2017

description: The Lake O’Hara watershed in the Canadian Rockies has been the site of several hydrological investigations. It has been instrumented to a degree uncommon for many alpine study watersheds. The following data are available in this dataset: Air temperature, relative humidity, wind, precipitation, radiation, and snow depth are measured at two meteorological stations near Lake O’Hara and in the higher elevation Opabin Plateau. Water levels at Lake O’Hara, Opabin Lake, and several stream gauging stations are recorded with pressure transducers and validated against manual measurements. Stage-discharge rating curves were determined at gauging stations and used to calculate discharge from stream stage. This dataset also includes additional data such as water chemistry (temperature, electrical conductivity, and stable isotope abundance) and snow survey (snow depth and density) for select years, as well as geospatial data (elevation and land cover). We believe this dataset will be useful for future study of alpine regions, where substantial and long-term hydrological datasets are scarce due to difficult field conditions. **Please note: This dataset is linked to an ESSD paper at https://doi.org/10.5194/essd-11-111-2019.  The authors kindly request that you reference this paper in addition to the dataset.