The temperature-dependence of host-guest binding thermodynamics: experimental and simulation studies.

ABSTRACT: The thermodynamic parameters of host-guest binding can be used to describe, understand, and predict molecular recognition events in aqueous systems. However, interpreting binding thermodynamics remains challenging, even for these relatively simple molecules, as they are determined by both direct and solvent-mediated host-guest interactions. In this contribution, we focus on the contributions of water to binding by studying binding thermodynamics, both experimentally and computationally, for a series of nearly rigid, electrically neutral host-guest systems and report the temperature-dependent thermodynamic binding contributions ΔG_b(T), ΔH_b(T), ΔS_b(T), and ΔC_p,b. Combining isothermal titration calori

SUBMITTER: Grimm LM 

PROVIDER: S-EPMC10619620 | biostudies-literature | 2023 Nov

REPOSITORIES: biostudies-literature