Structure and stability of chiral beta-tapes: a computational coarse-grained approach

TL;DR

This study develops two coarse-grained models to analyze the structure and stability of chiral beta-tapes formed from self-assembling oligopeptides, revealing universal conformational features influenced by chirality.

Contribution

It introduces two levels of coarse-grained models for beta-tape formation and demonstrates their equivalence, highlighting universality in tape conformations regardless of model detail.

Findings

Models produce equivalent results, indicating universality.

Chirality influences geometrical parameters like diameter and pitch.

Coarse-grained models effectively describe tape stability and structure.

Abstract

We present two coarse-grained models of different levels of detail for the description of beta-sheet tapes obtained from equilibrium self-assembly of short rationally designed oligopeptides in solution. Here we only consider the case of the homopolymer oligopeptides with the identical sidegroups attached, in which the tapes have a helicoid surface with two equivalent sides. The influence of the chirality parameter on the geometrical characteristics, namely the diameter, inter-strand distance and pitch, of the tapes have been investigated. The two models are found to produceequivalent results suggesting a considerable degree of universality in conformations of the tapes.