Using Steered Molecular Dynamics to Predict and Assess Hsp70 Substrate-Binding Domain Mutants that Alter Prion Propagation

doi:10.1371/journal.pcbi.1002896

Using Steered Molecular Dynamics to Predict and Assess Hsp70 Substrate-Binding Domain Mutants that Alter Prion Propagation

Figure 2

Changes in interaction forces as a function of simulation time.

(A) Temporal evolution of the number of hydrogen bonds number formed between the SBD of DnaK and peptide under the application of force for DnaK^L484W (red) and DnaK^WT (black) complex; (B) Variations in the numbers of direct hydrophobic interactions of DnaK^L484W (red) and DnaK^WT (black) complexes in the SMD simulation, respectively. The calculation of interactions is recorded every 100 ps.

doi: https://doi.org/10.1371/journal.pcbi.1002896.g002