Computing the transition state populations in simple protein models

S. Banu Ozkan, Ken A. Dill, Ivet Bahar

Research output: Contribution to journalArticle

42 Scopus citations

Abstract

We describe the master equation method for computing the kinetics of protein folding. We illustrate the method using a simple Go model. Presently most models of two-state fast-folding protein folding kinetics invoke the classical idea of a transition state to explain why there is a single exponential decay in time. However, if proteins fold via funnel-shaped energy landscapes, as predicted by many theoretical studies, then it raises the question of what is the transition state. Is it a specific structure, or a small ensemble of structures, as is expected from classical transition state theory? Or is it more like the denatured states of proteins, a very broad ensemble? The answer that is usually obtained depends on the assumptions made about the transition state. The present method is a rigorous way to find transition states, without assumptions or approximations, even for very nonclassical shapes of energy landscapes. We illustrate the method here, showing how the transition states in two-state protein folding can be very broad ensembles.

Original languageEnglish (US)
Pages (from-to)35-46
Number of pages12
JournalBiopolymers
Volume68
Issue number1
DOIs
StatePublished - Jan 1 2003
Externally publishedYes

Keywords

  • Go model
  • Kinetics of protein folding
  • Master equation method
  • Transition state
  • Two-state fast-folding

ASJC Scopus subject areas

  • Biophysics
  • Biochemistry
  • Biomaterials
  • Organic Chemistry

Fingerprint Dive into the research topics of 'Computing the transition state populations in simple protein models'. Together they form a unique fingerprint.

  • Cite this