Structure of the Energy Landscape of Short Peptides

TL;DR

This paper visualizes the energy landscape of a pentapeptide using multicanonical simulations, providing a detailed topographic map of conformations and their relation to the global energy minimum.

Contribution

It demonstrates the application of the multicanonical method to map the energy landscape of short peptides in three dimensions.

Findings

Energy landscape visualized in 3D

Conformational coverage achieved

Relation to global energy minimum analyzed

Abstract

We have simulated, as a showcase, the pentapeptide Met-enkephalin (Tyr-Gly-Gly-Phe-Met) to visualize the energy landscape and investigate the conformational coverage by the multicanonical method. We have obtained a three-dimensional topographic picture of the whole energy landscape by plotting the histogram with respect to energy(temperature) and the order parameter, which gives the degree of resemblance of any created conformation with the global energy minimum (GEM).