20.05.2021 - 10:15
On 20 May at 10:15 Astrid Darnell will defend her doctoral thesis “Computational design of anion receptors and evaluation of host-guest binding” for obtaining the degree of Doctor of Philosophy (in Chemistry).
Prof. Ivo Leito, University of Tartu
Prof. Dr. Katrina (Kate) Jolliffe, University of Sydney (Australia)
Anion-receptor chemistry – using suitable receptor molecules to determine the existence or quantity of specific anions from solution environment- is a rapidly developing field of research. As the synthesis and experimental characterization of new receptor molecules is a time-consuming task, it would be useful to be able to predict the characteristics of a new molecule prior to synthesis. The efficiency (binding affinity) of receptor and anion binding depends on multiple simultaneous intramolecular interactions. Computational chemistry allows to study the structure of the chemical species in a solvent environment and estimate the spatial compatibility of the host and guest and the efficiency of binding. The doctoral study investigated the applicability of the COSMO-RS method for studying and characterization of receptor molecule and anion binding. The study found that while computational predictions for absolute values of binding affinities are overestimated by COSMO-RS, the method allows to study the usability of receptor molecules and to investigate geometric aspects of binding. In the study of receptor molecules, experimental characterization of binding is also important. Applications of microcalorimetry for isothermal titration calorimetry (ITC) experiments are commonly used for studying systems with a high binding affinity. Before the method can be applied to study anion-receptor binding – systems that typically exhibit quite low binding affinities – the method should be validated for use near the instrumental limits of application, and the measurement uncertainty should be estimated. The study determined that low volume microcalorimetry can be used to study systems of low binding affinity and the reaction enthalpy can be experimentally determined with a combined standard measurement uncertainty in the range of 1-2 kJ/mol.
Ravila 14A–1020 and MS Teams