Ab initio force prediction for single molecule force spectroscopy made simple

Pooja Bhat; Wafa Maftuhin; Michael Walter

doi:10.1039/d5mr00129c

Ab initio force prediction for single molecule force spectroscopy made simple

Pooja Bhat
, Wafa Maftuhin
, Michael Walter^*

^*Corresponding author for this work

Research output: Contribution to journal › Article › peer-review

1 Scopus citations

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 geometry 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.

Original language	English
Pages (from-to)	301-308
Number of pages	8
Journal	RSC Mechanochemistry
Volume	3
Issue number	2
DOIs	https://doi.org/10.1039/d5mr00129c
State	Published - 1 Mar 2026
Externally published	Yes

Bibliographical note

Publisher Copyright:
This journal is © The Royal Society of Chemistry, 2026

ASJC Scopus subject areas

Chemistry (miscellaneous)
Physical and Theoretical Chemistry
Organic Chemistry
Inorganic Chemistry

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10.1039/d5mr00129c

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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 geometry 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.",

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AU - Maftuhin, Wafa

AU - Walter, Michael

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N2 - 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 geometry 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.

AB - 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 geometry 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.

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DO - 10.1039/d5mr00129c

M3 - Article

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Ab initio force prediction for single molecule force spectroscopy made simple

Abstract

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ASJC Scopus subject areas

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