ArticleBiophysical journal2020
Mechanical Unfolding of Proteins-A Comparative Nonequilibrium Molecular Dynamics Study.
Article in Biophysical journal, 2020. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 9 papers.
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Who cites it
9 citing papers in PubMed.
- Insights into fibrinogen mechanics under cyclic high-strain loading.Biophysical journal · 2026Article
- Nanomechanical response of peptide-bound DNA as a model molecular bio-nanocomposite: a steered molecular dynamics study.Journal of molecular modeling · 2026Article
- Mechanomedicine: Present state and future promise.Proceedings of the National Academy of Sciences of the United States of America · 2025Article
- Molecular dynamics simulations reveal how vinculin refolds partially unfolded talin rod helices to stabilize them against mechanical force.PLoS computational biology · 2024Article
- The mechanical cell - the role of force dependencies in synchronising protein interaction networks.Journal of cell science · 2022Review
- Is There a Need for a More Precise Description of Biomolecule Interactions to Understand Cell Function?Current issues in molecular biology · 2022Review
- Mechanotransduction as a major driver of cell behaviour: mechanisms, and relevance to cell organization and future research.Open biology · 2021Review
- An efficient alpha helix model and simulation framework for stationary electrostatic interaction force estimation.Scientific reports · 2021Article
- Investigating conformational changes of Prefoldin β1 as result of applying external mechanical force without any position constraint.IET nanobiotechnology · 2020Article
Corrections and comments
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Authors and funding
6 authors.
Funding
No grant is acknowledged in the PubMed record.
Abstract
Mechanical signals regulate functions of mechanosensitive proteins by inducing structural changes that are determinant for force-dependent interactions. Talin is a focal adhesion protein that is known to extend under mechanical load, and it has been shown to unfold via intermediate states. Here, we compared different nonequilibrium molecular dynamics (MD) simulations to study unfolding of the talin rod. We combined boxed MD (BXD), steered MD, and umbrella sampling (US) techniques and provide free energy profiles for unfolding of talin rod subdomains. We conducted BXD, steered MD, and US simulations at different detail levels and demonstrate how these different techniques can be used to study protein unfolding under tension. Unfolding free energy profiles determined by BXD suggest that the intermediate states in talin rod subdomains are stabilized by force during unfolding, and US confirmed these results.
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Registered trials
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