Abstract
The function of a bioactive peptide is often dictated by the bioactive conformation that fits into its receptor. Conformational energy calculations (Molecular Mechanics) as well as various experimental methods have been used for this purpose. On the other hand, recent molecular dynamics simulations of proteins have provided us the new dynamic picture of protein structures. These theoretical methods are thought to play an important role in elucidating the receptor mediated events of bioactive peptides and in the drug design based on their conformations.
The objectives of this review are (1) to provide an introduction to the field of conformational energy calculations and molecular dynamics for peptides; (2) to explain how we can find the bioactive conformation by using conformational energy calculations; and (3) to describe the application of the above methods for defining the bioactive conformation of an opiate peptide, Morphiceptin, as one example.
