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  Mechanical Unfolding of Proteins - A Comparative Nonequilibrium Molecular Dynamics Study

Mykuliak, V. V., Sikora, M., Booth, J. J., Cieplak, M., Shalashilin, D. V., & Hytönen, V. P. (2020). Mechanical Unfolding of Proteins - A Comparative Nonequilibrium Molecular Dynamics Study. Biophysical Journal, 119, 939-949. doi:10.1016/j.bpj.2020.07.030.

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 Creators:
Mykuliak, Vasyl V.1, 2, Author
Sikora, Mateusz3, Author              
Booth, Jonathan J.4, Author
Cieplak, Marek5, Author
Shalashilin, Dmitrii V.4, Author
Hytönen, Vesa P.1, 2, Author
Affiliations:
1Faculty of Medicine and Health Technology and BioMediTech, Tampere University, Tampere, Finland, ou_persistent22              
2Fimlab Laboratories, Tampere,Finland, ou_persistent22              
3Department of Theoretical Biophysics, Max Planck Institute of Biophysics, Max Planck Society, ou_2068292              
4School of Chemistry, University of Leeds, Leeds, United Kingdom, ou_persistent22              
5Institute of Physics, Polish Academy of Sciences, Warsaw, Poland, ou_persistent22              

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 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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Language(s): eng - English
 Dates: 2020-01-272020-07-232020-08-062020-09-01
 Publication Status: Published in print
 Pages: 11
 Publishing info: -
 Table of Contents: -
 Rev. Type: Peer
 Identifiers: DOI: 10.1016/j.bpj.2020.07.030
BibTex Citekey: mykuliak_mechanical_2020
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Title: Biophysical Journal
  Other : Biophys. J.
Source Genre: Journal
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Publ. Info: Cambridge, Mass. : Cell Press
Pages: - Volume / Issue: 119 Sequence Number: - Start / End Page: 939 - 949 Identifier: ISSN: 0006-3495
CoNE: https://pure.mpg.de/cone/journals/resource/954925385117