Campus Units

Mechanical Engineering, Microelectronics Research Center (MRC)

Document Type

Article

Publication Version

Published Version

Publication Date

2016

Journal or Book Title

Scientific Reports

Volume

6

First Page

37449

DOI

10.1038/srep37449

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 binding, between the thrombin and its aptamer reduce as the applied electric field is shifted from negative to positive values. Our analyses demonstrate that application of electrical stimulus modifies the molecular interactions within the complex and consequently, electrical field can be used to modulate the association between the thrombin and its aptamer.

Comments

This article is published as Gosai, Agnivo, Xiao Ma, Ganesh Balasubramanian, and Pranav Shrotriya. "Electrical Stimulus Controlled Binding/Unbinding of Human Thrombin-Aptamer Complex." Scientific Reports 6 (2016): 37449. 10.1038/srep37449. Posted with permission.

Creative Commons License

Creative Commons Attribution 4.0 License
This work is licensed under a Creative Commons Attribution 4.0 License.

Copyright Owner

The Authors

Language

en

File Format

application/pdf

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