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Molecular dynamics simulations are often used to provide feedback in the design workflow of DNA nanostructures. However, even with coarse-grained models, convergence of distributions from unbiased simulation is slow, limiting applications to equilibrium structural properties. Given the increasing interest in dynamic, reconfigurable, and deformable devices, methods that enable efficient quantification of large ranges of motion, conformational transitions, and mechanical deformation are critically needed. Metadynamics is an automated biasing technique that enables the rapid acquisition of molecular conformational distributions by flattening free energy landscapes. Here we leveraged this approach to sample the free energy landscapes of DNA nanostructures whose unbiased dynamics are non-ergodic, including bistable Holliday junctions and part of a bistable origami. Taking an origami compliant joint as a case study, we further demonstrate that metadynamics can predict the mechanical response of a full DNA origami device to an applied force, showing good agreement with experiments. Our results establish an efficient framework to study free energy landscapes and force response in DNA nanodevices, which could be applied for rapid feedback in iterative design workflows and generally facilitate the integration of simulation and experiments. Metadynamics will be particularly useful to guide the design of dynamic devices for nanorobotics, biosensing, or nanomanufacturing applications., Comment: 4 figures, 7 SI figures, 3 SI tables, 2 SI discussions, methods

Low temperature ductility and high temperature strength of pure chromium and chromium-thoria alloy prepared from vapor deposited powders

Composition, properties, and applications of superalloys and techniques for vacuum melting and vacuum casting procedures

Ceramic coated plutonium base particle fuels and graphite coatings on fuel particles

The Martian roving vehicle requires an autonomous obstacle detection and path selection system. A laser range finder will be used to determine the locations of a number of discrete points at distances of 3 to 30 meters from the vehicle. The system might measure angles, ranges or a combination of both types of measurements.