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Proc Natl Acad Sci U S A. 2010 Dec 14;107(50):21441-6. doi: 10.1073/pnas.1015661107. Epub 2010 Nov 22.

Free energy profiles from single-molecule pulling experiments.

Author information

  • 1Laboratory of Chemical Physics, National Institute of Diabetes and Digestive and Kidney Diseases, National Institutes of Health, Building 5, Bethesda, MD 20892-0520, USA. gerhard.hummer@nih.gov

Abstract

Nonequilibrium pulling experiments provide detailed information about the thermodynamic and kinetic properties of molecules. We show that unperturbed free energy profiles as a function of molecular extension can be obtained rigorously from such experiments without using work-weighted position histograms. An inverse Weierstrass transform is used to relate the system free energy obtained from the Jarzynski equality directly to the underlying molecular free energy surface. An accurate approximation for the free energy surface is obtained by using the method of steepest descent to evaluate the inverse transform. The formalism is applied to simulated data obtained from a kinetic model of RNA folding, in which the dynamics consists of jumping between linker-dominated folded and unfolded free energy surfaces.

PMID:
21098304
[PubMed - indexed for MEDLINE]
PMCID:
PMC3003121
Free PMC Article
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