Journal
JOURNAL OF CHEMICAL PHYSICS
Volume 139, Issue 12, Pages -Publisher
AMER INST PHYSICS
DOI: 10.1063/1.4811366
Keywords
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Funding
- NIH [GM05976]
- NSF [CCF-0833162, CBET1133351]
- Welch [F-1783]
- Temple Foundation Faculty Fellowship [1]
- Directorate For Engineering
- Div Of Chem, Bioeng, Env, & Transp Sys [1133351] Funding Source: National Science Foundation
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The first events of unfolding of secondary structure under load are considered with Molecular Dynamics simulations and Milestoning analysis of a long helix (126 amino acids). The Mean First Passage Time is a non-monotonic function of the applied load with a maximum of 3.6 ns at about 20 pN. Network analysis of the reaction space illustrates the opening and closing of an off-pathway trap that slows unfolding at intermediate load levels. It is illustrated that the nature of the reaction networks changes as a function of load, demonstrating that the process is far from one-dimensional. (C) 2013 AIP Publishing LLC.
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