Ground-state properties of tubelike flexible polymers

TL;DR

This paper studies the ground-state structures of flexible homopolymers using a thickness constraint to model side-chain effects, revealing how topology depends on thickness and identifying common geometries like helices and rings.

Contribution

It introduces a geometric thickness constraint via the global radius of curvature to classify ground-state topologies of tubelike polymers.

Findings

Helical, strand, ring, and coil structures are identified as natural geometries.

Ground-state topology depends systematically on the thickness constraint.

The model provides a classification scheme for polymer conformations based on geometry.

Abstract

In this work we investigate structural properties of native states of a simple model for short flexible homopolymers, where the steric influence of monomeric side chains is effectively introduced by a thickness constraint. This geometric constraint is implemented through the concept of the global radius of curvature and affects the conformational topology of ground-state structures. A systematic analysis allows for a thickness-dependent classification of the dominant ground-state topologies. It turns out that helical structures, strands, rings, and coils are natural, intrinsic geometries of such tubelike objects.