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Drying-induced hydrophobic polymer collapse

By Pieter Rein ten Wolde and David Chandler

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

Topics: Physical Sciences
Publisher: The National Academy of Sciences
Year: 2002
DOI identifier: 10.1073/pnas.052153299
OAI identifier: oai:pubmedcentral.nih.gov:124438
Provided by: PubMed Central
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