On the 20th of May, 2021, Astrid Darnell defended her PhD thesis titled “Computational design of anion receptors and evaluation of host-guest binding“. 

In the thesis by Astrid, the main aim was to study possible new receptor molecule candidates with computational methods. This could improve the design of receptors used for the detection of various important anions (including glyphosate dianion and small monocarboxylate anions). 

The suitability of the COSMO-RS method was tested for studying receptor molecule and anion binding. It was also demonstrated that COSMO-RS was shown to predict correctly the most stable conformers of the majority of the studied molecules. 

The effects of receptor and complex geometries and the spatial matching between host and guest species on the binding affinity of large, structurally complex receptors was investigated towards a selection of analytically interesting carboxylate anions. A number of these receptor structures are now being investigated for practical applications as real carboxylate anion sensors in the form of SC-ISEs.

The final part of the study investigated the applicability of isothermal titration calorimetry (ITC) experiments for the determination of the thermodynamic parameters (e.g. reaction entalphy ΔH) of host-guest binding reactions. Low-volume ITC experiments were found to be applicable for the study of low-affinity host-guest binding reactions and the combined standard uncertainty for reaction entalphy determination for these experiments is in the range of 1-2kJ/mol.

Congratulations to you, Astrid!