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Molecular simulations using coarse-grained models allow the structure, dynamics and mechanics of DNA origamis to be comprehensively characterized. Here, we focus on the free-energy landscape of a jointed DNA origami that has been designed…
Origami and kirigami have emerged as potential tools for the design of mechanical metamaterials whose properties such as curvature, Poisson ratio, and existence of metastable states can be tuned using purely geometric criteria. A major…
Crossover motifs are integral components for designing DNA based nanostructures and nanomechanical devices due to their enhanced rigidity compared to the normal B-DNA. Although the structural rigidity of the double helix B-DNA has been…
The Self-Assembly of Nano-Objects (SANO) code we implemented demonstrates the ability to predict the molecular self-assembly of different structural motifs by tuning the molecular building blocks as well as the metallic substrate. It…
Structural DNA nanotechnology has advanced to the extent that extremely complex structures can be designed. Much of this advancement has been due to the development of automated DNA design and simulation tools. Typically, the tools (e.g.…
Controlled and uniform assembly of "bottom-up" nanowire (NW) materials with high scalability has been one of the significant bottleneck challenges facing the potential integration of nanowires for both nano and macro electronic circuit…
The rational design of photonic nanostructures consists in anticipating their optical response from simple models or as variations of reference systems. This strategy is limited when different objectives are simultaneously targeted.…
We introduce allostery-mimetic building blocks model for self-assembly of 3D structures. We represent the building blocks as patchy particles, where each binding site (patch) can be irreversibly activated or deactivated by binding of the…
Electrical conductivity of DNA has been a controversial topic since it was first proposed in 1962. Disparities in the experimental results can often be explained by differences of the ambient or experimental conditions. We report the…
We examine emergent properties of 2D supramolecular networks, using enumeration of configurations formed by interacting dominoes on square lattices as a simple model system. Possible ground states are identified using a convex hull…
An example of a nonspecific molecular bond is the affinity of any positive charge for any negative charge (like-unlike), or of nonpolar material for itself when in aqueous solution (like-like). This contrasts specific bonds such as the…
The virtual (i.e., fundamental many body quantum theory-based, computational) synthesis method is used to establish electronic templates of about 30 non-stoichiometric nanosystems composed of nickel and oxygen atoms and ranging from about 6…
We propose a novel computational framework for modeling and simulating origami structures. In this framework, bilinear solid-shell elements are employed to model the origami panels while crease folding is considered through the angle…
Manipulation of thin sheets by folding and cutting offers opportunity to engineer structures with novel mechanical properties, and to prescribe complex force-displacement relationships via material elasticity in combination with the…
DNA nanotubes are tubular structures composed of DNA crossover molecules. We present a bottom up approach for construction and characterization of these structures. Various possible topologies of nanotubes are constructed such as 6-helix,…
The self-assembly of nanocrystals enables new classes of materials whose properties are controlled by the periodicities of the assembly, as well as by the size, shape and composition of the nanocrystals. While self-assembly of spherical…
Three-dimensional DNA networks, composed of tri- or higher valent nanostars with sticky, single-stranded DNA overhangs, have been previously studied in the context of designing thermally responsive, viscoelastic hydrogels. In this work, we…
We report the first principle theory-based study of stability, electronic structure and optical properties of cluster assembled materials in various 1D, 2D and 3D nanostructures using a cage-like Cd9Te9 cluster as the super-atom. The bulk…
Mechanical and phononic metamaterials exhibiting negative elastic moduli, gapped vibrational spectra, or topologically protected modes enable precise control of structural and acoustic functionalities. While much progress has been made in…
Structures and/or materials with engineered functionality, capable of achieving targeted mechanical responses reacting to changes in external excitation, have various potential engineering applications, e.g. aerospace, oceanographic…