Electrical Stimulus Controlled Binding/Unbinding of Human Thrombin-Aptamer Complex.

ABSTRACT: The binding/unbinding of the human thrombin and its 15-mer single stranded DNA aptamer, under the application of external stimulus in the form of electrostatic potential/electric field, is investigated by a combination of continuum analysis and atomistic molecular dynamics simulation. In agreement with the experiments that demonstrate the influence of electrostatic potential on the thrombin/aptamer complex, our computations show that the application of positive electric field successfully unbinds the thrombin from the aptamer. Results from umbrella sampling simulations reveal that there is a decrease in the free energy of binding between the thrombin and aptamer in presence of positive electric fields. Hydrogen bonding and non-bonded interaction energies, and hence the free energy of bindi

SUBMITTER: Gosai A 

PROVIDER: S-EPMC5118750 | biostudies-literature | 2016 Nov

REPOSITORIES: biostudies-literature