Conformation change of opiorphin derivates. A theoretical study of the radical initiated epimerization of opiorphin

- Variants and epimers of the human pentapeptide opiorphin are studied theoretically.
- Most of the epimers exhibit no well-defined secondary structure.
- Intramolecular interactions are identified using the atoms in molecules theory.
- The thermodynamics of the epimerization is explored using DFT calculations.
- The overall epimerization is a downhill process for a OH/H2O2 redox system.