Publication on the SAMPL9 bCD Challenge

The complex between a phenothiazine drug and the β-cyclodextrin host

A recent paper of ours on Physical Chemistry Chemical Physics reports the very encouraging results of our efforts on the SAMPL9 bCD blinded challenge. The computational binding free energy predictions were complicated by a host of issues including the large number of independent poses that the complexes can adopt. We evaluated computationally all the relevant poses and we merged the results to obtain estimates of the observed binding constants. The work shows that even seemingly simple systems can hide major complexities.