Monte Carlo simulation of melting transition on DNA nanocompartment

DNA nanocompartment is a typical DNA-based machine whose function is dependent of molecular collective effect. Fundamental properties of the device have been addressed via electrochemical analysis, fluorescent microscopy, and atomic force microscopy. Interesting and novel phenomena emerged during the switching of the device. We have found that DNAs in this system exhibit a much steep melting transition compared to ones in bulk solution or conventional DNA array. To achieve an understanding to this discrepancy, we introduced DNA-DNA interaction potential to the conventional Ising-like Zimm-Bragg theory and Peyrard-Bishop model of DNA melting. To avoid unrealistic numerical calculation caused by modification of the Peyrard-Bishop nonlinear Hamiltonian with the DNA-DNA interaction, we established coarse-gained Monte Carlo recursion relations by elucidation of five components of energy change during melting transition. The result suggests that DNA-DNA interaction potential accounts for the observed steep transition.Comment: 12 pages, 5 figure

Torsional fluctuations in columnar DNA assemblies

In columnar assemblies of helical bio-molecules the azimuthal degrees of freedom, i.e. rotations about the long axes of molecules, may be important in determining the structure of the assemblies especially when the interaction energy between neighbouring molecules explicitly depends on their relative azimuthal orientations. For DNA this leads to a rich variety of mesophases for columnar assemblies, each categorized by a specific azimuthal ordering. In a preceding paper [A. Wynveen, D. J. Lee, and A. A. Kornyshev, Eur. Phys. J. E, 16, 303 (2005)] a statistical mechanical theory was developed for the assemblies of torsionally rigid molecues in order to determine how thermal fluctuations influence the structure of these mesophases. Here we extend this theory by including torsional fluctuations of the molecules, where a DNA molecule may twist about its long axis at the cost of torsional elastic energy. Comparing this with the previous study, we find that inclusion of torsional fluctuations further increases the density at which the transition between the hexagonal structure and the predicted rhombic phase occurs and reduces the level of distortion in the rhombic phase. As X-ray diffraction may probe the 2-D lattice structure of such assemblies and provide information concerning the underlying interaction between molecules, we have also calculated correlation functions for the azimuthal ordering which are manifest in an x-ray scattering intensity profiles.Comment: 33 pages, 8 figure

Phase Transitions in a Two-Component Site-Bond Percolation Model

A method to treat a N-component percolation model as effective one component model is presented by introducing a scaled control variable $p_{+}$. In Monte Carlo simulations on $16^{3}$, $32^{3}$, $64^{3}$ and $128^{3}$ simple cubic lattices the percolation threshold in terms of $p_{+}$ is determined for N=2. Phase transitions are reported in two limits for the bond existence probabilities $p_{=}$ and $p_{\neq}$. In the same limits, empirical formulas for the percolation threshold $p_{+}^{c}$ as function of one component-concentration, $f_{b}$, are proposed. In the limit $p_{=} = 0$ a new site percolation threshold, $f_{b}^{c} \simeq 0.145$, is reported.Comment: RevTeX, 5 pages, 5 eps-figure

Rare isotope production in statistical multifragmentation

Producing rare isotopes through statistical multifragmentation is investigated using the Mekjian method for exact solutions of the canonical ensemble. Both the initial fragmentation and the the sequential decay are modeled in such a way as to avoid Monte Carlo and thus provide yields for arbitrarily scarce fragments. The importance of sequential decay, exact particle-number conservation and the sensitivities to parameters such as density and temperature are explored. Recent measurements of isotope ratios from the fragmentation of different Sn isotopes are interpreted within this picture.Comment: 10 eps figure

Phase Behavior of Columnar DNA Assemblies

The pair interaction between two stiff parallel linear DNA molecules depends not only on the distance between their axes but on their azimuthal orientation. The positional and orientational order in columnar B-DNA assemblies in solution is investigated, based on the DNA-DNA electrostatic pair potential that takes into account DNA helical symmetry and the amount and distribution of adsorbed counterions. A phase diagram obtained by lattice sum calculations predicts a variety of positionally and azimuthally ordered phases and bundling transitions strongly depending on the counterion adsorption patterns.Comment: 4 pages, 3 figures, submitted to PR

Adsorption of mono- and multivalent cat- and anions on DNA molecules

Adsorption of monovalent and multivalent cat- and anions on a deoxyribose nucleic acid (DNA) molecule from a salt solution is investigated by computer simulation. The ions are modelled as charged hard spheres, the DNA molecule as a point charge pattern following the double-helical phosphate strands. The geometrical shape of the DNA molecules is modelled on different levels ranging from a simple cylindrical shape to structured models which include the major and minor grooves between the phosphate strands. The densities of the ions adsorbed on the phosphate strands, in the major and in the minor grooves are calculated. First, we find that the adsorption pattern on the DNA surface depends strongly on its geometrical shape: counterions adsorb preferentially along the phosphate strands for a cylindrical model shape, but in the minor groove for a geometrically structured model. Second, we find that an addition of monovalent salt ions results in an increase of the charge density in the minor groove while the total charge density of ions adsorbed in the major groove stays unchanged. The adsorbed ion densities are highly structured along the minor groove while they are almost smeared along the major groove. Furthermore, for a fixed amount of added salt, the major groove cationic charge is independent on the counterion valency. For increasing salt concentration the major groove is neutralized while the total charge adsorbed in the minor groove is constant. DNA overcharging is detected for multivalent salt. Simulations for a larger ion radii, which mimic the effect of the ion hydration, indicate an increased adsorbtion of cations in the major groove.Comment: 34 pages with 14 figure

Decoration lattices of colloids adsorbed on stripepatterned substrates

The equilibrium structure of decoration lattices composed of colloidal particles adsorbed on periodic stripepatterned substrates is calculated as a function of the stripe width and separation and for different interparticle interactions. Due to a competition of length scales, a wealth of different stable decoration lattices occurs such as triangular, quadratic, rhombic, kitelike, and sheared honeycomb lattices, triangular slices as well as triangle superlattices. This is of relevance for constructing templates that enforce crystal growth of unusual solid structures