Changing the Mechanical Unfolding Pathway of FnIII(10) by Tuning the Pulling Strength
(2009) In Biophysical Journal 96(2). p.429441 Abstract
 We investigate the mechanical unfolding of the tenth type III domain from fibronectin (FnIII(10)) both at constant force and at constant pulling velocity, by allatom Monte Carlo simulations. We observe both apparent twostate unfolding and several unfolding pathways involving one of three major, mutually exclusive intermediate states. All three major intermediates lack two of seven native betastrands, and share a quite similar extension. The unfolding behavior is found to depend strongly on the pulling conditions. In particular, we observe large variations in the relative frequencies of occurrence for the intermediates. At low constant force or low constant velocity, all three major intermediates occur with a significant frequency. At... (More)
 We investigate the mechanical unfolding of the tenth type III domain from fibronectin (FnIII(10)) both at constant force and at constant pulling velocity, by allatom Monte Carlo simulations. We observe both apparent twostate unfolding and several unfolding pathways involving one of three major, mutually exclusive intermediate states. All three major intermediates lack two of seven native betastrands, and share a quite similar extension. The unfolding behavior is found to depend strongly on the pulling conditions. In particular, we observe large variations in the relative frequencies of occurrence for the intermediates. At low constant force or low constant velocity, all three major intermediates occur with a significant frequency. At high constant force or high constant velocity, one of them, with the N and Cterminal betastrands detached, dominates over the other two. Using the extended Jarzynski equality, we also estimate the equilibrium freeenergy landscape, calculated as a function of chain extension. The application of a constant pulling force leads to a freeenergy profile with three major local minima. Two of these correspond to the native and fully unfolded states, respectively, whereas the third one can be associated with the major unfolding intermediates. (Less)
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http://lup.lub.lu.se/record/1425400
 author
 Mitternacht, Simon ^{LU} ; Luccioli, Stefano; Torcini, Alessandro; Imparato, Alberto and Irbäck, Anders ^{LU}
 organization
 publishing date
 2009
 type
 Contribution to journal
 publication status
 published
 subject
 in
 Biophysical Journal
 volume
 96
 issue
 2
 pages
 429  441
 publisher
 Cell Press
 external identifiers

 wos:000266377200015
 scopus:58849130229
 ISSN
 15420086
 DOI
 10.1016/j.bpj.2008.09.043
 language
 English
 LU publication?
 yes
 id
 77417d459c1f455e9383dac9d9d954ac (old id 1425400)
 date added to LUP
 20090702 12:10:23
 date last changed
 20190915 03:43:31
@article{77417d459c1f455e9383dac9d9d954ac, abstract = {We investigate the mechanical unfolding of the tenth type III domain from fibronectin (FnIII(10)) both at constant force and at constant pulling velocity, by allatom Monte Carlo simulations. We observe both apparent twostate unfolding and several unfolding pathways involving one of three major, mutually exclusive intermediate states. All three major intermediates lack two of seven native betastrands, and share a quite similar extension. The unfolding behavior is found to depend strongly on the pulling conditions. In particular, we observe large variations in the relative frequencies of occurrence for the intermediates. At low constant force or low constant velocity, all three major intermediates occur with a significant frequency. At high constant force or high constant velocity, one of them, with the N and Cterminal betastrands detached, dominates over the other two. Using the extended Jarzynski equality, we also estimate the equilibrium freeenergy landscape, calculated as a function of chain extension. The application of a constant pulling force leads to a freeenergy profile with three major local minima. Two of these correspond to the native and fully unfolded states, respectively, whereas the third one can be associated with the major unfolding intermediates.}, author = {Mitternacht, Simon and Luccioli, Stefano and Torcini, Alessandro and Imparato, Alberto and Irbäck, Anders}, issn = {15420086}, language = {eng}, number = {2}, pages = {429441}, publisher = {Cell Press}, series = {Biophysical Journal}, title = {Changing the Mechanical Unfolding Pathway of FnIII(10) by Tuning the Pulling Strength}, url = {http://dx.doi.org/10.1016/j.bpj.2008.09.043}, volume = {96}, year = {2009}, }