The enthalpy of unfolding for state I1 could not be determined.
2
This result indicates that halide-π interactions in organic solvents are mainly driven by enthalpy.
3
A thermodynamic study and enthalpy-entropy compensation were performed to further explore the interaction mechanism.
4
The respective enthalpy and entropy change of each transition provides information on the Gibbs free energy.
5
However, the typical paradigm of enthalpy-entropy compensation is still not observed in this less polar solvent.
6
All the calculated crystals are thermodynamically stable, according to the negative cohesive energy and formation enthalpy.
7
The calculated enthalpy, heat-capacity change on unfolding and the temperature of half denaturation compare well to the microcalorimetric data.
8
The divalent cations increase the affinity and influence the enthalpy and entropy changes of the protein and tannin binding.
9
The addition of a methoxypropyl group extending into the S3 subpocket improved inhibitor affinity and resulted in greater binding enthalpy.
10
The entropy and enthalpy contributions in the calculated excess chemical potentials are analyzed and the results are consistent with intuition.
11
Further investigation showed that these negative free energy terms result from a net balance of unfavorable entropy and favorable enthalpy contributions.
12
Additional electrostatic interactions were then incorporated into the S2 extension to improve binding enthalpy while taking advantage of the favorable entropy.
13
By comparing the results with the exact crystalline minimum-enthalpy configurations, we show that the accuracy of the theory increases with shoulder width.
14
The binding involves both hydrogen bonding and hydrophobic interaction, as suggested by negative enthalpy change and positive entropy change for the binding reaction.
15
The different entropy-enthalpy compensation of the halogen-substituted n-alkyl QAs from others may suggest different association mechanism for the two types of n-alkyl QAs.
16
A complete thermodynamic evaluation was performed, by determining the free energy, enthalpy and entropy, and the result showed a spontaneous and exothermic adsorption process.