Interaction Scheme
Molecule
4,9-Dihydroxydiamantane
c = 0.0 — 45.0 µM
Host
CB8
c = 19.5 µM
Binding Properties
| 𝜈 | Molecule 1 : 1 Host | ||
| Ka = | 3.95⋅106 | ± 1.90⋅106 | M-1 |
| Kd = | |||
| logKa = | |||
| T | 55.0 °C | ||
| Energy | kJ mol-1 | kcal mol-1 | |||
|---|---|---|---|---|---|
| ΔG | = | -41.44 | ± 1.43 | -9.9 | ± 0.34 |
| ΔH | = | -44.4 | ± 2.1 | -10.61 | ± 0.5 |
| -TΔS | = | 2.9 | ± 3.4 | 0.69 | ± 0.81 |
| J mol-1 K-1 | cal mol-1 K-1 | ||||
| ΔS | = | -8.8 | ± 10.4 | -2.1 | ± 2.5 |
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 | ||
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 4,9-Dihydroxydiamantane (5.063291139240506e-06 M) and CB8 (0 — 1.0126582278481012e-05 M).
Please sign in: customize the simulation by signing in to the SupraBank.
