On the conformational structure of a stiff homopolymer

TL;DR

This paper explores the phase diagram and conformational states of a stiff homopolymer, revealing multiple toroidal states with different winding numbers and complex folding kinetics supported by variational analysis and Monte Carlo simulations.

Contribution

It identifies multiple toroidal conformations distinguished by winding numbers and details the folding transitions and metastable states of stiff homopolymers.

Findings

Multiple toroidal states with different winding numbers exist.

First order transition curves separate distinct conformations.

Folding involves metastable hairpin states with abrupt U-turns.

Abstract

In this paper we complete the study of the phase diagram and conformational states of a stiff homopolymer. It is known that folding of a sufficiently stiff chain results in formation of a torus. We find that the phase diagram obtained from the Gaussian variational treatment actually contains not one, but several distinct toroidal states distinguished by the winding number. Such states are separated by first order transition curves terminating in critical points at low values of the stiffness. These findings are further supported by off-lattice Monte Carlo simulation. Moreover, the simulation shows that the kinetics of folding of a stiff chain passes through various metastable states corresponding to hairpin conformations with abrupt U-turns.