How predictive is peptide self-assembly?: correlating single- and bi-molecular structural properties with nanoscale assemblies.

We present a systematic study to correlate free energy landscapes of single molecule conformations and bi-molecular associations, with the nanoscale assembly behaviors of three hydrophobic tripeptides in water. Molecular rigidity, sidechain interactions and specific non-covalent binding modes elucidated by free energy landscapes could predict early stage assembly mechanisms.