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Applicant:
Central University of Tamil Nadu 
Author:
M Ponmurugan 
Corresponding Authors:
M Ponmurugan, Satyavani Vemparala 
DOI #:
https://doi.org/10.1080/21553769.2013.776995 
Title:
Studies on structural and average unfolding behaviours of FNIII domain of Contactin-1 protein by molecular dynamics simulation  
Journal:
Frontiers in Life Science 
Year:
2012 
Volume:
Page:
33 
Keywords:
Protein, Jarzynski's equality, steered molecular dynamics simulations, Contactin-1 
Abstract:
Steered molecular dynamics (SMD) simulations are routinely used for unraveling folded domains of proteins to reveal intermediate structures and to compute associated forces and free energies. Using the example of a neuronal adhesion protein, Contactin, we discuss the effect of pulling velocities on unfolding forces and suggest a work–velocity scaling relation, which may give an estimate of the non-equilibrium nature of SMD simulations performed in complex environments. Implications of the existence of such a scaling relation and validity of Jarzynski's equality in the context of fast unfolding velocities are also discussed. Multiple unfolding pathways and protein intermediates along these pathways have been identified. 
Entered by:
M Ponmurugan on 2020-09-06 
 
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