Coarse Graining DNA: Symmetry, Nonlocal Elasticity, and Persistence Length.

While the behavior of double-stranded DNA at mesoscopic scales is fairly well understood, less is known about its relation to the rich mechanical properties in the base-pair scale, which is crucial, for instance, to understand DNA-protein interactions and the nucleosome diffusion mechanism. Here, by employing the rigid base-pair model, we connect its microscopic parameters to the persistence length. Combined with all-atom molecular dynamic simulations, our scheme identifies relevant couplings between different degrees of freedom at each coarse-graining step. This allows us to clarify how the scale dependence of the elastic moduli is determined in a systematic way encompassing the role of previously unnoticed off-site couplings between deformations with different parity.

Nanostars planarity modulates the rheology of DNA hydrogels.

In analogy with classic rigidity problems of networks and frames, the elastic properties of hydrogels made of DNA nanostars (DNAns) are expected to strongly depend on the precise geometry of their building blocks. However, it is currently not possible to determine DNAns shape experimentally. Computational coarse-grained models that can retain the correct geometry of DNA nanostars and account for the bulk properties observed in recent experiments could provide missing insights. In this study, we perform metadynamics simulations to obtain the preferred configuration of three-armed DNA nanostars simulated with the oxDNA model. Based on these results we introduce a coarse-grained computational model of nanostars that can self assemble into complex three dimensional percolating networks. We compare two systems with different designs, in which either planar or non-planar nanostars are used. Structural and network analysis reveal completely different features for the two cases, leading to two contrasting rheological properties. The mobility of molecules is larger in the non-planar case, which is consistent with a lower viscosity measured from Green-Kubo simulations in equilibrium. To the best of our knowledge, this is the first work connecting the geometry of DNAns with the bulk rheological properties of DNA hydrogels and may inform the design of future DNA based materials.

Programmed Self-Assembly of DNA Nanosheets with Discrete Single-Molecule Thickness and Interfacial Mechanics: Design, Simulation, and Characterization.

DNA is programmed to hierarchically self-assemble into superstructures spanning from nanometer to micrometer scales. Here, we demonstrate DNA nanosheets assembled out of a rationally designed flexible DNA unit (F-unit), whose shape resembles a Feynman diagram. F-units were designed to self-assemble in two dimensions and to display a high DNA density of hydrophobic moieties. oxDNA simulations confirmed the planarity of the F-unit. DNA nanosheets with a thickness of a single DNA duplex layer and with large coverage (at least 30 µm × 30 µm) were assembled from the liquid phase at the solid/liquid interface, as unambiguously evidenced by atomic force microscopy imaging. Interestingly, single-layer nanodiscs formed in solution at low DNA concentrations. DNA nanosheet superstructures were further assembled at liquid/liquid interfaces, as demonstrated by the fluorescence of a double-stranded DNA intercalator. Moreover, the interfacial mechanical properties of the nanosheet superstructures were measured as a response to temperature changes, demonstrating the control of interfacial shear mechanics based on DNA nanostructure engineering. The rational design of the F-unit, along with the presented results, provide an avenue toward the controlled assembly of reconfigurable/responsive nanosheets and membranes at liquid/liquid interfaces, to be potentially used in the characterization of biomechanical processes and materials transport.

Twist dynamics and buckling instability of ring DNA: the effect of groove asymmetry and anisotropic bending.

By combining analytical theory and Molecular Dynamics simulations we study the relaxation dynamics of DNA circular plasmids that initially undergo a local twist perturbation. In this process, the twist-bend coupling arising from the groove asymmetry in the DNA double helix clearly shows up. In the two scenarios explored, with/without this coupling, the initial perturbation relaxes diffusively. However, there are some marked differences in the value of the diffusion coefficient and the dynamics in both cases. These differences can be explained by assuming the existence of three distinctive time scales; a rapid relaxation of local bending, the slow twist spreading, and the buckling transition taking place in a much longer time scale. In particular, the separation of time scales allows deducing an effective diffusion equation in stage , with a diffusion coefficient influenced by the twist-bend coupling. We also discuss the mapping of the realistic DNA model to the simpler isotropic twistable worm-like chain using the renormalized bending and twist moduli; although useful in many cases, it fails to make a quantitative prediction on the instability mode of buckling transition.

Coarse-grained simulation of DNA using LAMMPS : An implementation of the oxDNA model and its applications.

During the last decade coarse-grained nucleotide models have emerged that allow us to study DNA and RNA on unprecedented time and length scales. Among them is oxDNA, a coarse-grained, sequence-specific model that captures the hybridisation transition of DNA and many structural properties of single- and double-stranded DNA. oxDNA was previously only available as standalone software, but has now been implemented into the popular LAMMPS molecular dynamics code. This article describes the new implementation and analyses its parallel performance. Practical applications are presented that focus on single-stranded DNA, an area of research which has been so far under-investigated. The LAMMPS implementation of oxDNA lowers the entry barrier for using the oxDNA model significantly, facilitates future code development and interfacing with existing LAMMPS functionality as well as other coarse-grained and atomistic DNA models.

Geometric Predictors of Knotted and Linked Arcs.

Inspired by how certain proteins "sense" knots and entanglements in DNA molecules, here, we ask if local geometric features that may be used as a readout of the underlying topology of generic polymers exist. We perform molecular simulations of knotted and linked semiflexible polymers and study four geometric measures to predict topological entanglements: local curvature, local density, local 1D writhe, and nonlocal 3D writhe. We discover that local curvature is a poor predictor of entanglements. In contrast, segments with maximum local density or writhe correlate as much as 90% of the time with the shortest knotted and linked arcs. We find that this accuracy is preserved across different knot types and also under significant spherical confinement, which is known to delocalize essential crossings in knotted polymers. We further discover that nonlocal 3D writhe is the best geometric readout of the knot location. Finally, we discuss how these geometric features may be used to computationally analyze entanglements in generic polymer melts and gels.