Chain stiffness bridges conventional polymer and bio-molecular phases}

TL;DR

This study explores how different types of chain stiffness influence the ground state conformations of self-attracting chains, revealing diverse structures and bridging polymer and biomolecular phases through simulations and analytical mapping.

Contribution

It introduces a detailed comparison of energetic and entropic stiffness effects on chain conformations, including an analytical mapping between their persistence lengths.

Findings

Diverse ground state conformations identified, including coils, globules, toroids, and knots.

Different stiffness types have distinct physical roles despite similar persistence lengths.

Analytical mapping established between energetic and entropic persistence lengths.

Abstract

Chain molecules play important roles in industry and in living cells. Our focus here is on distinct ways of modeling the stiffness inherent in a chain molecule. We consider three types of stiffnesses -- one yielding an energy penalty for local bends (energetic stiffness) and the other two forbidding certain classes of chain conformations (entropic stiffness). Using detailed Wang-Landau microcanonical Monte Carlo simulations, we study the interplay between the nature of the stiffness and the ground state conformation of a self-attracting chain. We find a wide range of ground state conformations including a coil, a globule, a toroid, rods, helices, zig-zag strands resembling $\beta$-sheets, as well as knotted conformations allowing us to bridge conventional polymer phases and biomolecular phases. An analytical mapping is derived between the persistence lengths stemming from energetic and entropic stiffness. Our study shows unambiguously that different stiffness play different physical roles and have very distinct effects on the nature of the ground state of the conformation of a chain, even if they lead to identical persistence lengths.