engleski

Conformational study of Met-enkephalin and its unnatural analogue using molecular dynamics

Met-enkephalin is a pentapeptide which belongs to the group of opioid peptides and acts as an inhibitor of the tumor cells. Improved effect has been observed for its unnatural analogue, which has been proposed to have a structural origin. Using replica exchange molecular dynamics, we have investigated the structural preferences of these peptides. The simulations were performed in explicit water and trifluoroethanol, as a prototypical low polarity environment.

computational chemistry ; Met-enkephalin ; opioid peptide ; molecular dynamics

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