Interaction Scheme
Molecule
1-Adamantanol
c = 0.0 — 450.0 µM
Host
β-CD
c = 196.0 µM
Binding Properties
| 𝜈 | Molecule 1 : 1 Host | ||
| Ka = | 2.50⋅104 | ± 1.28⋅104 | M-1 |
| Kd = | |||
| logKa = | |||
| T | 45.0 °C | ||
| Energy | kJ mol-1 | kcal mol-1 | |||
|---|---|---|---|---|---|
| ΔG | = | -26.79 | ± 1.5 | -6.4 | ± 0.36 |
| ΔH | = | -36.4 | ± 2.1 | -8.7 | ± 0.5 |
| -TΔS | = | 9.6 | ± 3.4 | 2.29 | ± 0.81 |
| J mol-1 K-1 | cal mol-1 K-1 | ||||
| ΔS | = | -30.2 | ± 10.7 | -7.2 | ± 2.6 |
These are the specifications of the determination of the experimental results.
| Detection Method: | Direct | ||
| Assay Type: | Direct Binding Assay | ||
| Technique: | Isothermal Titration Calorimetry | ||
| Instrument: | MicroCal PEAQ-ITC | ||
| VCell | = | 200.0 𝜇L | |
| VSyringe | = | 40.0 𝜇L | |
| Molecule: | syringe | ||
| Partner: | cell | ||
| Ninjection | = | 25 | |
Detailed information about the solvation.
| Solvent System | Single Solvent |
| Solvent | water |
Please find here information about the dataset this interaction is part of.
| Citation: |
L. Grimm, SupraBank 2023, The Temperature-Dependence of Host-Guest Binding Thermodynamics: Experimental and Simulation Studies (dataset). https://doi.org/10.34804/supra.20220330425 |
| Link: | https://doi.org/10.34804/supra.20220330425 |
| Export: | BibTex | RIS | EndNote |
Please find here information about the scholarly article describing the results derived from that data.
| Citation: |
L. M. Grimm, J. Setiadi, B. Tkachenko, P. R. Schreiner, M. K. Gilson, F. Biedermann, Chem. Sci. 2023, DOI 10.1039/d3sc01975f. |
| Link: | https://doi.org/10.1039/D3SC01975F |
| Export: | BibTex | RIS | EndNote | |
Binding Isotherm Simulations
The plot depicts the binding isotherm simulation of a 1:1 interaction of 1-Adamantanol (0.0008 M) and β-CD (0 — 0.0016 M).
Please sign in: customize the simulation by signing in to the SupraBank.
