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Jan. 7, 2021

SNUPI
(Structured NUcleic acids Programming Interface)

2021_Nat com_Programming ultrasensitive threshold response through chemomechanical instabi

Citation

Lee, J. Y., Lee, J. G., Yun, G., Lee, C., Kim, Y. J., Kim, K. S., ... & Kim, D. N. (2021). Rapid computational analysis of DNA origami assemblies at near-atomic resolution. ACS nano, 15(1), 1002-1015.

Abstract

Structural DNA nanotechnology plays an ever-increasing role in advanced biomolecular applications. Here, we present a computational method to analyze structured DNA assemblies rapidly at near-atomic resolution. Both high computational efficiency and molecular-level accuracy are achieved by developing a multiscale analysis framework. The sequence-dependent relative geometry and mechanical properties of DNA motifs are characterized by the all-atom molecular dynamics simulation and incorporated into the structural finite element model successfully without significant loss of atomic information. The proposed method can predict the three-dimensional shape, equilibrium dynamic properties, and mechanical rigidities of monomeric to hierarchically assembled DNA structures at near-atomic resolution without adjusting any model parameters. The calculation takes less than only 15 min for most origami-scale DNA nanostructures consisting of 7000–8000 base-pairs. Hence, it is expected to be highly utilized in an iterative design–analysis–revision process for structured DNA assemblies.

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