Peptide conformation search using fragment splicing and tiered energy models

Abstract

The properties of peptides are determined by their conformations, making it essential to obtain their conformational ensembles; however, this presents significant challenges when using computational methods. In this study, we propose a novel method for searching low-energy conformational ensembles of peptides. This method integrates a splicing-based approach with a workflow that employs potential energy surfaces of varying accuracy and computational efficiency. When applied to a set of short peptides, our method demonstrates superior capability in identifying low-energy structures and generating structurally diverse ensembles compared to existing state-of-the-art techniques. The results suggest that this method is a reliable and efficient tool for obtaining low-energy conformational ensembles of peptides, which is useful for many peptide researches.