Interaction

uncurated

Interaction Scheme

Molecule

Untitled
p-Toluic acid

c = 0.0 — 14600.0 µM

Host

Teetoa png
TEEtOA

c = 100.0 µM

Binding Properties

𝜈 Molecule 1 : 1 Host
Ka = 272.4 ± 11.0 M-1
Kd =
logKa = 2.44 ± 0.02
T 25.0 °C ≈ 298 K
Energy kJ mol-1 kcal mol-1
ΔG = -13.9 ± 0.1 -3.32 ± 0.02
These are the specifications of the determination of the experimental results.
Detection Method: Direct
Assay Type: Direct Binding Assay
Technique: Nuclear Magnetic Resonance
Nucleus H-1
δfree = 0.0 ppm
δbound = 0.6579 ppm
Δδbound = 0.66 ppm
Detailed information about the solvation.
Solvent System Buffer System 10 mM deuterated phosphate pD-11.5
Solvents Deuterium Oxide
Additives Disodium phosph... 7.2 mM
Trisodium phosp... 2.7 mM
Source of Concentration
Total concentration 10.0 mM
pH 11.5
Please find here information about the dataset this interaction is part of.
Citation:

B. C. Gibb, H. Ashbaugh, P. Suating, N. Ernst, B. Alagbe, H. Skinner, J. Mague, SupraBank 2024, On the Nature of Guest Complexation in Water: Triggered Wetting–Water-Mediated Binding (dataset). https://doi.org/10.34804/supra.20220422427

Link: https://doi.org/10.34804/supra.20220422427
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Please find here information about the scholarly article describing the results derived from that data.
Citation:

P. Suating, N. E. Ernst, B. D. Alagbe, H. A. Skinner, J. T. Mague, H. S. Ashbaugh, B. C. Gibb, J. Phys. Chem. B 2022, DOI 10.1021/acs.jpcb.2c00628.

Link: https://doi.org/10.1021/acs.jpcb.2c00628
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Binding Isotherm Simulations

The plot depicts the binding isotherm simulation of a 1:1 interaction of p-Toluic acid (0.07342143906020558 M) and TEEtOA (0 — 0.14684287812041116 M).