Computational Methods for Studying Conformational Behaviors of Cyclic Peptides.

Abstract

Molecular dynamics (MD) simulations play more and more important roles in studying conformations of cyclic peptides in solution. Here we describe how to use replica-exchange molecular dynamics (REMD) implemented in Gromacs software package to simulate peptides with backbone cyclization and stapled peptides with side-chain linkages. Some of our methods for trajectory analyses and our residue-specific force fields are also described.