First-Order Disorder-to-Order Transition in an Isolated Homopolymer Model

Yaoqi Zhou; Carol K. Hall; Martin Karplus

doi:10.1103/PhysRevLett.77.2822

First-Order Disorder-to-Order Transition in an Isolated Homopolymer Model

Yaoqi Zhou, Carol K. Hall, and Martin Karplus

Phys. Rev. Lett. 77, 2822 – Published 23 September 1996

Abstract

The thermodynamic behavior of an isolated freely jointed homonuclear square-well 64mer chain is studied by discontinuous molecular dynamics simulations. It is shown that there are three transitions that can be described as gas-liquid, liquid-solid, and solid-solid polymorphic transitions. The liquid-solid-like transition is a first-order (two-state) disorder-to-order transition. Implications of the results for protein folding are briefly discussed.

Received 18 June 1996

DOI:https://doi.org/10.1103/PhysRevLett.77.2822

Authors & Affiliations

Yaoqi Zhou¹, Carol K. Hall², and Martin Karplus¹

¹Chemistry Department, Harvard University, 12 Oxford Street, Cambridge, Massachusetts 02138
²Department of Chemical Engineering, North Carolina State University, Raleigh, North Carolina 27695-7905