E) Peptides and Proteins

Md. Hossain, A.; Schneider, H.-J.;

"Sequence Selective Evaluation of Peptide Sidechain Interaction. New Artificial Receptors for Selective Recognition in Water"

J. Am. Chem. Soc. 1998, 120, 11208-11209.

(minimized with Quanta/CHARMm)

1. Identify the binding mode,
2. Identify the interactions between host and guest / substrate and receptor molecules;
3. Where possible try to estimate the corresponding free energies.
4. Where applicable check where there are possible conformational distortions upon complex formation (induced fit)