Interaction Scheme
Molecule
Tetramethylammonium bromide
c = 0.0 — 1000.0 µM
Host
PEG12BU
c = 100.0 µM
Binding Properties
| 𝜈 | Molecule 1 : 1 Host | ||
| Ka = | 1.30⋅105 | ± 0.028 | M-1 |
| Kd = | |||
| logKa = | |||
| T | 30.0 °C | ||
| Energy | kJ mol-1 | kcal mol-1 | |||
|---|---|---|---|---|---|
| ΔG | = | -29.68 | ± 0.05 | -7.09 | ± 0.01 |
| ΔH | = | -46.8 | ± 1.1 | -11.19 | ± 0.26 |
| -TΔS | = | -1.69 | ± 3.8 | -0.4 | ± 0.91 |
| J mol-1 K-1 | cal mol-1 K-1 | ||||
| ΔS | = | 5.6 | ± 12.5 | 1.3 | ± 3.0 |
- Comment
- Please check thermodynamic parameters.
These are the specifications of the determination of the experimental results.
| Detection Method: | Direct | ||
| Assay Type: | Direct Binding Assay | ||
| Technique: | Isothermal Titration Calorimetry | ||
| Molecule: | syringe | ||
| Partner: | syringe | ||
Detailed information about the solvation.
| Solvent System | Single Solvent |
| Solvent | water |
Please find here information about the dataset this interaction is part of.
| Citation: |
K. Sleziakova, V. Sindelar, T. Fiala, K. Marsalek, K. Salvadori, SupraBank 2024, Thermodynamics of Halide Binding to a Neutral Bambusuril in Water and Organic Solvents (dataset). https://doi.org/10.34804/supra.20210928376 |
| Link: | https://doi.org/10.34804/supra.20210928376 |
| Export: | BibTex | RIS | EndNote |
Please find here information about the scholarly article describing the results derived from that data.
| Citation: |
T. Fiala, K. Sleziakova, K. Marsalek, K. Salvadori, V. Sindelar, J. Org. Chem. 2018, 83, 1903–1912. |
| Link: | https://doi.org/10.1021/acs.joc.7b02846 |
| Export: | BibTex | RIS | EndNote | |
Binding Isotherm Simulations
The plot depicts the binding isotherm simulation of a 1:1 interaction of Tetramethylammonium bromide (0.00015384615384615385 M) and PEG12BU (0 — 0.0003076923076923077 M).
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