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Investigating Single Molecule Adhesion by Atomic Force Spectroscopy
09:48

Investigating Single Molecule Adhesion by Atomic Force Spectroscopy

Published on: February 27, 2015

Free energy profiles from single-molecule pulling experiments.

Gerhard Hummer1, Attila Szabo

  • 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

Proceedings of the National Academy of Sciences of the United States of America
|November 25, 2010
PubMed
Summary
This summary is machine-generated.

Nonequilibrium pulling experiments can now rigorously determine molecular free energy profiles. This method bypasses work-weighted histograms, using an inverse Weierstrass transform for accurate thermodynamic and kinetic insights.

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Area of Science:

  • Thermodynamics
  • Molecular kinetics
  • Biophysics

Background:

  • Nonequilibrium pulling experiments offer insights into molecular properties.
  • Extracting unperturbed free energy profiles traditionally requires complex methods like work-weighted position histograms.

Purpose of the Study:

  • To develop a rigorous method for obtaining unperturbed free energy profiles from nonequilibrium pulling experiments.
  • To establish a direct link between system free energy and molecular free energy surfaces.

Main Methods:

  • Utilizing an inverse Weierstrass transform to connect system free energy (from Jarzynski equality) to molecular free energy.
  • Employing the method of steepest descent for accurate approximation of the free energy surface.
  • Applying the formalism to simulated data from a kinetic model of RNA folding.

Main Results:

  • Demonstrated a rigorous method to obtain unperturbed free energy profiles without work-weighted position histograms.
  • Successfully related system free energy to molecular free energy surfaces via inverse Weierstrass transform.
  • Achieved accurate free energy surface approximations using steepest descent.

Conclusions:

  • The developed formalism provides a robust approach for analyzing nonequilibrium pulling experiments.
  • This method enhances the understanding of thermodynamic and kinetic properties of molecules, particularly in systems like RNA folding.