Six molecular features were then investigated for their ability to describe the conformational dynamics of TODGA (Supporting information, Table ). The hydrophobic tails have large amplitude motions and are therefore not considered within the feature list. VAMP2 scores were used to identify the amount of kinetic variance contained within each feature through cross-validation using the original and VAMP-model estimated data set. The highest VAMP2 scores were observed for the feature containing all intramolecular distances among the 13 heavy-atoms (C, N and O) of the polar head group (labelled dist-13 in Table , Figures ) and was therefore used to build Bayesian MSMs (BMSM).