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Conformational Dynamics of Mechanically Compliant DNA Nanostructures from Coarse-Grained Molecular Dynamics Simulations.

Publication ,  Journal Article
Shi, Z; Castro, CE; Arya, G
Published in: ACS nano
May 2017

Structural DNA nanotechnology, the assembly of rigid 3D structures of complex yet precise geometries, has recently been used to design dynamic, mechanically compliant nanostructures with tunable equilibrium conformations and conformational distributions. Here we use coarse-grained molecular dynamics simulations to provide insights into the conformational dynamics of a set of mechanically compliant DNA nanostructures-DNA hinges that use single-stranded DNA "springs" to tune the equilibrium conformation of a layered double-stranded DNA "joint" connecting two stiff "arms" constructed from DNA helix bundles. The simulations reproduce the experimentally measured equilibrium angles between hinge arms for a range of hinge designs. The hinges are found to be structurally stable, except for some fraying of the open ends of the DNA helices comprising the hinge arms and some loss of base-pairing interactions in the joint regions coinciding with the crossover junctions, especially in hinges designed to exhibit a small bending angle that exhibit large local stresses resulting in strong kinks in their joints. Principal component analysis reveals that while the hinge dynamics are dominated by bending motion, some twisting and sliding of hinge arms relative to each other also exists. Forced deformation of the hinges reveals distinct bending mechanisms for hinges with short, inextensible springs versus those with longer, more extensible springs. Lastly, we introduce an approach for rapidly predicting equilibrium hinge angles from individual force-deformation behaviors of its single- and double-stranded DNA components. Taken together, these results demonstrate that coarse-grained modeling is a promising approach for designing, predicting, and studying the dynamics of compliant DNA nanostructures, where conformational fluctuations become important, multiple deformation mechanisms exist, and continuum approaches may not yield accurate properties.

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Published In

ACS nano

DOI

EISSN

1936-086X

ISSN

1936-0851

Publication Date

May 2017

Volume

11

Issue

5

Start / End Page

4617 / 4630

Related Subject Headings

  • Principal Component Analysis
  • Nucleic Acid Conformation
  • Nanotechnology
  • Nanostructures
  • Nanoscience & Nanotechnology
  • Molecular Dynamics Simulation
  • DNA, Single-Stranded
  • DNA
  • Computer Simulation
 

Citation

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Shi, Z., Castro, C. E., & Arya, G. (2017). Conformational Dynamics of Mechanically Compliant DNA Nanostructures from Coarse-Grained Molecular Dynamics Simulations. ACS Nano, 11(5), 4617–4630. https://doi.org/10.1021/acsnano.7b00242
Shi, Ze, Carlos E. Castro, and Gaurav Arya. “Conformational Dynamics of Mechanically Compliant DNA Nanostructures from Coarse-Grained Molecular Dynamics Simulations.ACS Nano 11, no. 5 (May 2017): 4617–30. https://doi.org/10.1021/acsnano.7b00242.
Shi, Ze, et al. “Conformational Dynamics of Mechanically Compliant DNA Nanostructures from Coarse-Grained Molecular Dynamics Simulations.ACS Nano, vol. 11, no. 5, May 2017, pp. 4617–30. Epmc, doi:10.1021/acsnano.7b00242.
Journal cover image

Published In

ACS nano

DOI

EISSN

1936-086X

ISSN

1936-0851

Publication Date

May 2017

Volume

11

Issue

5

Start / End Page

4617 / 4630

Related Subject Headings

  • Principal Component Analysis
  • Nucleic Acid Conformation
  • Nanotechnology
  • Nanostructures
  • Nanoscience & Nanotechnology
  • Molecular Dynamics Simulation
  • DNA, Single-Stranded
  • DNA
  • Computer Simulation