Figure 7
From: Electrical Stimulus Controlled Binding/Unbinding of Human Thrombin-Aptamer Complex
The transient evolution of the (a) electrostatic Coulombic and (b) potential energies due to non-bonded intermolecular interactions between the TBA and the thrombin molecules are shown for representative electric field SMD simulations. A 10 point running average of the data is illustrated for clarity of presentation. Up to 400 ps of simulation time is shown as the energies reach zero value due to separation of TBA/thrombin complex and a shorter range along the x-axis facilitates in distinguishing the curves. With progressive change of the applied electric field from negative to positive, the sum total of the non-bonded interaction energies are also reduced. The analysis of the non-bonded energies explain how the applied electric fields influence the energy landscape of the biomolecular complex, favoring or opposing the dissociation as suggested by the ΔGbinding for the different cases considered. Results of one representative simulated case from the 5 different sets of computations performed are presented here.
