Condensed Matter Theory

Abstract:

We introduce a sequence-dependent parametrization for a coarse-grained DNA model [T. E. Ouldridge, A. A. Louis, and J. P. K. Doye, J. Chem. Phys. 134, 085101 (2011)]10.1063/1.3552946 originally designed to reproduce the properties of DNA molecules with average sequences. The new parametrization introduces sequence-dependent stacking and base-pairing interaction strengths chosen to reproduce the melting temperatures of short duplexes. By developing a histogram reweighting technique, we are able to fit our parameters to the melting temperatures of thousands of sequences. To demonstrate the flexibility of the model, we study the effects of sequence on: (a) the heterogeneous stacking transition of single strands, (b) the tendency of a duplex to fray at its melting point, (c) the effects of stacking strength in the loop on the melting temperature of hairpins, (d) the force-extension properties of single strands, and (e) the structure of a kissing-loop complex. Where possible, we compare our results with experimental data and find a good agreement. A simulation code called oxDNA, implementing our model, is available as a free software. © 2012 American Institute of Physics.

Abstract:

We develop a unified scattering approach to dynamical Casimir problems which can be applied to both accelerating boundaries, as well as dispersive objects in relative motion. A general (trace) formula is derived for the radiation from accelerating boundaries. Applications are provided for objects with different shapes in various dimensions, and undergoing rotational or linear motion. Within this framework, photon generation is discussed in the context of a modulated optical mirror. For dispersive objects, we find general results solely in terms of the scattering matrix. Specifically, we discuss the vacuum friction on a rotating object, and the friction on an atom moving parallel to a surface.

Abstract:

Inverted repeat (IR) sequences in DNA can form noncanonical cruciform structures to relieve torsional stress. We use Monte Carlo simulations of a recently developed coarse-grained model of DNA to demonstrate that the nucleation of a cruciform can proceed through a cooperative mechanism. First, a twist-induced denaturation bubble must diffuse so that its midpoint is near the center of symmetry of the IR sequence. Second, bubble fluctuations must be large enough to allow one of the arms to form a small number of hairpin bonds. Once the first arm is partially formed, the second arm can rapidly grow to a similar size. Because bubbles can twist back on themselves, they need considerably fewer bases to resolve torsional stress than the final cruciform state does. The initially stabilized cruciform therefore continues to grow, which typically proceeds synchronously, reminiscent of the S-type mechanism of cruciform formation. By using umbrella sampling techniques, we calculate, for different temperatures and superhelical densities, the free energy as a function of the number of bonds in each cruciform arm along the correlated but asynchronous nucleation pathways we observed in direct simulations. © 2012 American Chemical Society.

Abstract:

Synchronization induced by long-range hydrodynamic interactions is attracting attention as a candidate mechanism behind coordinated beating of cilia and flagella. Here we consider a minimal model of hydrodynamic synchronization in the low Reynolds number limit. The model consists of rotors, each of which assumed to be a rigid bead making a fixed trajectory under periodically varying driving force. By a linear analysis, we derive the necessary and sufficient conditions for a pair of rotors to synchronize in phase. We also derive a non-linear evolution equation for their phase difference, which is reduced to minimization of an effective potential. The effective potential is calculated for a variety of trajectory shapes and geometries (either bulk or substrated), for which the stable and metastable states of the system are identified. Finite size of the trajectory induces asymmetry of the potential, which also depends sensitively on the tilt of the trajectory. Our results show that flexibility of cilia or flagella is {\it not} a requisite for their synchronized motion, in contrast to previous expectations. We discuss the possibility to directly implement the model and verify our results by optically driven colloids.