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Structure and conformational dynamics of scaffolded DNA origami nanoparticles

Author(s)
Pan, Keyao; Bricker, William P; Ratanalert, Sakul; Bathe, Mark
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Abstract
Synthetic DNA is a highly programmable nanoscale material that can be designed to self-assemble into 3D structures that are fu lly determined by underlying Watson-Crick base pairing. The double crossover (DX) design motif has demonstrated versatility in synthesizing arbitrary DNA nanoparticles on the 5- 100 nm scale for diverse applications in biotechnology. Prior computational investigations of these assemblies include all-atom and coarse-grained modeling, but modeling their conformational dynamics remains challenging due to their long relaxation times and associated computational cost. We apply all-atom molecular dynamics and coarse-grained finite element modeling to DX-based nanoparticles to elucidate their fine-scale and global conformational structure and dynamics. We use our coarsegrained model with a set of secondary structural motifs to predict the equilibrium solution structures of 45 DX-based DNA origami nanoparticles including a tetrahedron, octahedron, icosahedron, cuboctahedron and reinforced cube. Coarse-grained models are compared with 3D cryo-electron microscopy density maps for these five DNA nanoparticles and with all-atom molecular dynamics simulations for the tetrahedron and octahedron. Our results elucidate non-intuitive atomic-level structural details of DXbased DNA nanoparticles, and offer a general framework for efficient computational prediction of global and local structural andmechanical properties of DXbased assemblies that are inaccessible to all-atom based models alone.
Date issued
2017-06
URI
http://hdl.handle.net/1721.1/114242
Department
Massachusetts Institute of Technology. Department of Biological Engineering; Massachusetts Institute of Technology. Department of Chemical Engineering
Journal
Nucleic Acids Research
Publisher
Oxford University Press
Citation
Pan, Keyao et al. “Structure and Conformational Dynamics of Scaffolded DNA Origami Nanoparticles.” Nucleic Acids Research 45, 11 (May 2017): 6284–6298 © 2017 The Authors
Version: Final published version
ISSN
0305-1048
1362-4962

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