SIMULATIONS OF PEPTIDE MODELS IN A SOLVENT

Abstract

The three-dimensional structures of the heptapeptide deltorphin ( H - Tyr 1- D - Met 2- Phe 3- His 4- Leu 5- Met 6- Asp 7- NH 2) are studied in aqueous solution using Energy Landscape Paving (ELP) method. The effect of a solvation energy term on the conformations are determined by analyzing Ramachandran plots. The structures are compared with experimental NMR data. By minimizing the energy structures, the low-energy microstates of the molecule in aqueous solution are determined.