Chemicals and Drugs Commons^™

Mechanism For The Unfolding Of The Top7 Protein In Steered Molecular Dynamics Simulations As Revealed By Mutual Information Analysis, Ognjen Perišić, Willy Wriggers

Mechanical & Aerospace Engineering Faculty Publications

We employed mutual information (MI) analysis to detect motions affecting the mechanical resistance of the human-engineered protein Top7. The results are based on the MI analysis of pair contact correlations measured in steered molecular dynamics (SMD) trajectories and their statistical dependence on global unfolding. This study is the first application of the MI analysis to SMD forced unfolding, and we furnish specific SMD recommendations for the utility of parameters and options in the TimeScapes package. The MI analysis provided a global overview of the effect of perturbation on the stability of the protein. We also employed a more conventional trajectory …