Ab-initio force prediction for single molecule force spectroscopy made simple

TL;DR

This paper presents a simple method to predict bond rupture forces in single molecule force spectroscopy by combining force-free transition state calculations with constrained geometry simulations, accounting for temperature and loading rate.

Contribution

It introduces a straightforward approach to accurately predict rupture forces using only two bond descriptors and simple calculations, simplifying previous complex methods.

Findings

Predicted rupture forces match experimental data well.

The method effectively incorporates temperature and loading rate effects.

It provides a quick and reliable tool for force spectroscopy analysis.

Abstract

Bond rupture under the action of external forces is induced by temperature fluctuations. We show that measured forces from single molecule force spectroscopy experiments can be predicted from two quantities describing the bond that are the barrier to break the bond in absence of force as well as the maximal force the bond can withstand. The former can be obtained by a force free transition state calculation and the latter is determined by a simple constrained ge- ometry simulates forces (COGEF) calculation. Considering experimental temperature and force loading rate allows the prediction of measured bond rupture forces from a closed expression with very good accuracy.