Carbopeptoid folding: Effects of stereochemistry, chain length, and solvent

Shaping up nicely: Carbopeptoids with THF rings in their backbone show distinct folding behavior depending on chain length, configuration, and solvent polarity. Molecular dynamics simulations of the folding yield averaged proton-proton distances in good agreement with experimental NOE data. They show, however, that a number of folds are important (b-d), whereas NOE data are usually interpreted in terms of single structures (a).