Conformational Search on the Tripeptides Structure by Molecular Dynamics: Study of L,L-Gly-Phe-Phe, L,L-Phe-Gly-Phe, and L,L-Phe-Phe-Gly

Khebichat N, Nekkaz K, Ghal

Abstract

Natural oligopeptides comprise of 2-50 amino acid residues and present in virtually all living organisms. Despite the fact that several functions of these peptides are known, the exact nature of mechanistic activity need to be identified through dissecting conformational and structural details. In this study, we performed conformational analysis using molecular dynamics (MD) simulation in order to study the dynamic behavior of three tripeptides: L,LGly- Phe-Phe (commercial), L,L-Phe-Gly-Phe, and L,L-Phe-Phe-Gly in explicit water model.