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Updated: Dec 29, 2025

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From Nonequilibrium Single-Molecule Trajectories to Underlying Dynamics.

Alexander M Berezhkovskii1, Dmitrii E Makarov2,3

  • 1Mathematical and Statistical Computing Laboratory, Office of Intramural Research, Center for Information Technology, National Institutes of Health, Bethesda, Maryland 20892, United States.

The Journal of Physical Chemistry Letters
|February 5, 2020
PubMed
Summary
This summary is machine-generated.

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This study explores reconstructing free-energy landscapes from single-molecule data, even when systems are not in thermal equilibrium. It presents new methods applicable to complex molecular dynamics beyond standard Boltzmann inversion.

Area of Science:

  • Biophysics
  • Physical Chemistry
  • Molecular Dynamics

Background:

  • Single-molecule experiments often use free-energy landscapes to model biomolecular dynamics and folding.
  • These models typically rely on Boltzmann inversion of equilibrium distributions, which is inapplicable to systems far from equilibrium.

Purpose of the Study:

  • To investigate the applicability of free-energy landscape models to non-equilibrium single-molecule trajectories.
  • To develop and evaluate methods for reconstructing free-energy landscapes in systems lacking thermal equilibrium.

Main Methods:

  • Discussed two novel approaches for reconstructing free-energy landscapes from non-equilibrium data.
  • Applied these methods to analyze high-resolution single-molecule trajectories with complex dynamics.

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Main Results:

  • Demonstrated that free-energy landscape models can be extended to non-equilibrium systems.
  • Evaluated the performance of the proposed reconstruction methods on simulated and experimental data.

Conclusions:

  • The developed approaches offer a way to analyze biomolecular machines operating outside of thermal equilibrium.
  • These findings expand the utility of free-energy landscape models in single-molecule biophysics.