Drying Induced Hydrophobic Polymer Collapse

TL;DR

This study uses computer simulations to reveal that hydrophobic polymer collapse in water resembles a first order phase transition driven by water evaporation and vapor bubble nucleation, offering insights into protein folding.

Contribution

It introduces a simulation approach combining transition path sampling and coarse-grained water models to analyze polymer collapse mechanisms.

Findings

Collapse driven by water evaporation and vapor bubble nucleation.

Collapse mechanism resembles a first order phase transition.

Simulation methods enable detailed analysis of hydrophobic interactions.

Abstract

We have used computer simulation to study the collapse of a hydrophobic chain in water. We find that the mechanism of collapse is much like that of a first order phase transition. The evaporation of water in the vicinity of the polymer provides the driving force for collapse, and the rate limiting step is the nucleation of a sufficiently large vapor bubble. The study is made possible through the application of transition path sampling and a coarse grained treatment of liquid water. Relevance of our findings to understanding the folding and assembly of proteins is discussed.