The Folding Funnel Landscape of the Peptide Met-enkephalin

TL;DR

This study investigates the free energy landscape of the peptide Met-enkephalin using advanced simulations, revealing a funnel-shaped landscape that supports its efficient folding and demonstrating the applicability of energy landscape theory to realistic peptide models.

Contribution

It shows that the energy landscape and folding concepts from simplified models are valid for realistic peptide simulations, using a generalized-ensemble Monte Carlo approach.

Findings

The free energy landscape of Met-enkephalin resembles a funnel.

Met-enkephalin is demonstrated to be a good folder.

Energy landscape concepts apply to realistic peptide models.

Abstract

We study the free energy landscape of the small peptide Met-enkephalin. Our data were obtained from a generalized-ensemble Monte Carlo simulation taking the interactions among all atoms into account. We show that the free energy landscape resembles that of a funnel, indicating that this peptide is a good folder. Our work demonstrates that the energy landscape picture and folding concept, developed in the context of simplified protein models, can also be used to describe the folding in more realistic models.