Chemical accuracy for ligand-receptor binding Gibbs energies through multi-level SQM/QM calculations.

Calculating the Gibbs energies of binding of ligand-receptor systems with a thermochemical accuracy of ± 1 kcal mol is a challenge to computational approaches. After exploration of the conformational space of the host, ligand and their resulting complexes upon coordination by semi-empirical GFN2 MD and -MD simulations, the systematic refinement through a multi-level improvement of binding modes in terms of electronic energies and solvation is able to give Gibbs energies of binding of drug molecules to CB[8] and β-CD macrocyclic receptors with such an accuracy. The accurate treatment of a small number of structures outperforms system-specific force-matching and alchemical transfer model approaches without an extensive sampling and integration.

Heteroelements in polyoxometalates: a study on the influence of different group 15 elements on polyoxometalate formation.

In the field of polyoxometalate (POM) chemistry, different heteroelements are integrated into the cage-like structures, to obtain different structural types of so-called heteropolyanions (HPAs). While it is generally accepted, that some elements favor certain types of structure, a systematic study is still missing. In this article, we present a systematic investigation of the influence of the group 15 elements nitrogen, phosphorous, arsenic, and antimony on the formation of different POM structure types.