Optimized free energies from bidirectional single-molecule force spectroscopy

TL;DR

This paper introduces an optimized bidirectional method for estimating free energies from single-molecule force spectroscopy data, improving accuracy over unidirectional approaches by utilizing data from processes driven in opposite directions.

Contribution

It develops a new estimator and bidirectional expressions for reconstructing free energies and potentials of mean force, applicable to arbitrary biasing potentials.

Findings

Bidirectional methods outperform unidirectional strategies in simulations.

The proposed estimator is effective for biasing potentials of arbitrary stiffness.

Numerical simulations validate the improved performance of the methods.

Abstract

An optimized method for estimating path-ensemble averages using data from processes driven in opposite directions is presented. Based on this estimator, bidirectional expressions for reconstructing free energies and potentials of mean force from single-molecule force spectroscopy - valid for biasing potentials of arbitrary stiffness - are developed. Numerical simulations on a model potential indicate that these methods perform better than unidirectional strategies.