Role of the central cations in the mechanical unfolding of DNA and RNA G-quadruplexes.

Cations are known to mediate diverse interactions in nucleic acids duplexes but they are critical in the arrangement of four-stranded structures. Here, we use all-atom molecular dynamics simulations with explicit solvent to analyse the mechanical unfolding of representative intramolecular G-quadruplex structures: a parallel, a hybrid and an antiparallel DNA and a parallel RNA, in the presence of stabilising cations. We confirm the stability of these conformations in the presence of [Formula: see text] central ions and observe distortions from the tetrad topology in their absence. Force-induced unfolding dynamics is then investigated. We show that the unfolding events in the force-extension curves are concomitant to the loss of coordination between the central ions and the guanines of the G-quadruplex. We found lower ruptures forces for the parallel configuration with respect to the antiparallel one, while the behaviour of the force pattern of the parallel RNA appears similar to the parallel DNA. We anticipate that our results will be essential to interpret the fine structure rupture profiles in stretching assays at high resolution and will shed light on the mechanochemical activity of G-quadruplex-binding machinery.

Translocation dynamics of a short polymer driven by an oscillating force.

We study the translocation dynamics of a short polymer moving in a noisy environment and driven by an oscillating force. The dynamics is numerically investigated by solving a Langevin equation in a two-dimensional domain. We consider a phenomenological cubic potential with a metastable state to model the polymer-pore interaction and the entropic free energy barrier characterizing the translocation process. The mean first translocation time of the center of inertia of polymers shows a nonmonotonic behavior, with a minimum, as a function of the number of the monomers. The dependence of the mean translocation time on the polymer chain length shows a monotonically increasing behavior for high values of the number of monomers. Moreover, the translocation time shows a minimum as a function of the frequency of the oscillating forcing field for all the polymer lengths investigated. This finding represents the evidence of the resonant activation phenomenon in the dynamics of polymer translocation, whose occurrence is maintained for different values of the noise intensity.

DNA overstretching transition induced by melting in a dynamical mesoscopic model.

We present a phenomenological dynamical model describing the force induced melting as responsible for the DNA overstretching transition. The denaturation mechanism is developed under the framework of the mesoscopic one-dimensional Peyrard-Bishop-Dauxois (PBD) picture which models the melting features of a polymer chain by means of a Morse potential and the stacking interaction. We find a good agreement with both the experimental overstretching curve and the asymmetric hysteretic properties with different simulation times. The comparison of the standard PBD model with a modification of the Morse potential which takes into account the interaction with the solvent has been also successfully investigated.

Analysis of remote synchronization in complex networks.

A novel regime of synchronization, called remote synchronization, where the peripheral nodes form a phase synchronized cluster not including the hub, was recently observed in star motifs [Bergner et al., Phys. Rev. E 85, 026208 (2012)]. We show the existence of a more general dynamical state of remote synchronization in arbitrary networks of coupled oscillators. This state is characterized by the synchronization of pairs of nodes that are not directly connected via a physical link or any sequence of synchronized nodes. This phenomenon is almost negligible in networks of phase oscillators as its underlying mechanism is the modulation of the amplitude of those intermediary nodes between the remotely synchronized units. Our findings thus show the ubiquity and robustness of these states and bridge the gap from their recent observation in simple toy graphs to complex networks.

Elastic traits of the extensible discrete wormlike chain model.

Polymer models play the special role of elucidating the elementary features describing the physics of long molecules and become essential to interpret the measurements of their magnitudes. In this work the end-to-end distance of an extensible discrete wormlike chain polymer as a function of the applied force has been calculated both numerically and analytically, the latter as an effective approximation. The numerical evaluation uses the transfer matrix formalism to obtain an exact calculation of the partition function, while the analytic derivations generalize the simple phenomenological formulas largely used up to now. The obtained formulas are simple enough to be implemented in the fit analysis of experimental data of semiflexible extensible polymers, with the result that the elastic parameters obtained are compatible with previous measurements, and more, their accuracy strongly improves in a large range of chain extensibility.

Co-occurrence of resonant activation and noise-enhanced stability in a model of cancer growth in the presence of immune response.

We investigate a stochastic version of a simple enzymatic reaction which follows the generic Michaelis-Menten kinetics. At sufficiently high concentrations of reacting species, that represent here populations of cells involved in cancerous proliferation and cytotoxic response of the immune system, the overall kinetics can be approximated by a one-dimensional overdamped Langevin equation. The modulating activity of the immune response is here modeled as a dichotomous random process of the relative rate of neoplastic cell destruction. We discuss physical aspects of environmental noises acting in such a system, pointing out the possibility of coexistence of dynamical regimes where noise-enhanced stability and resonant activation phenomena can be observed together. We explain the underlying mechanisms by analyzing the behavior of the variance of first passage times as a function of the noise intensity.

Spatio-Temporal Analysis of Micro Economic Activities in Rome Reveals Patterns of Mixed-Use Urban Evolution.

Understanding urban growth is one with understanding how society evolves to satisfy the needs of its individuals in sharing a common space and adapting to the territory. We propose here a quantitative analysis of the historical development of a large urban area by investigating the spatial distribution and the age of commercial activities in the whole city of Rome. We find that the age of activities of various categories presents a very interesting double exponential trend, with a transition possibly related to the long-term economical effects determined by the oil crisis of the Seventies. The diversification of commercial categories, studied through various measures of entropy, shows, among other interesting features, a saturating behaviour with the density of activities. Moreover, different couples of commercial categories exhibit over the years a tendency to attract in space. Our results demonstrate that the spatio-temporal distribution of commercial activities can provide important insights on the urbanisation processes at work, revealing specific and non trivial socio-economical dynamics, as the presence of crisis periods and expansion trends, and contributing to the characterisation of the maturity of urban areas.

Dynamical model for the full stretching curve of DNA.

We present a phenomenological dynamical model able to describe the stretching features of the curve of DNA length vs applied force. As concerns the chain, the model is based on the discrete wormlike chain model with elastic modifications, which properly describes the elongation features at low and intermediate forces. The dynamics is developed under a double-well potential with a linear term, which, at high forces, accounts for the narrow transition present in the DNA elongation (overstretching). A quite good agreement between simulation and experiment is obtained.

Resonant activation in piecewise linear asymmetric potentials.

This work analyzes numerically the role played by the asymmetry of a piecewise linear potential, in the presence of both a Gaussian white noise and a dichotomous noise, on the resonant activation phenomenon. The features of the asymmetry of the potential barrier arise by investigating the stochastic transitions far behind the potential maximum, from the initial well to the bottom of the adjacent potential well. Because of the asymmetry of the potential profile together with the random external force uniform in space, we find, for the different asymmetries: (1) an inversion of the curves of the mean first passage time in the resonant region of the correlation time τ of the dichotomous noise, for low thermal noise intensities; (2) a maximum of the mean velocity of the Brownian particle as a function of τ; and (3) an inversion of the curves of the mean velocity and a very weak current reversal in the miniratchet system obtained with the asymmetrical potential profiles investigated. An inversion of the mean first passage time curves is also observed by varying the amplitude of the dichotomous noise, behavior confirmed by recent experiments.

Translocation time of periodically forced polymer chains.

In this work we study the presence of both a minimum and clear oscillations in the frequency dependence of the translocation time of a polymer described as a unidimensional Rouse chain driven by a spatially localized oscillating linear potential. The observed oscillations of the mean translocation time arise from the synchronization between the very mean translocation time and the period of the external force. We have checked the robustness of the frequency value for the minimum translocation time by changing the damping parameter, finding a very simple relationship between this frequency and the correspondent translocation time. The translocation time as a function of the polymer length has been also evaluated, finding a precise L2 scaling. Furthermore, the role played by the thermal fluctuations described as a gaussian uncorrelated noise has been also investigated, and the analogies with the resonant activation phenomenon are commented.

Noise-induced enhancement of stability in a metastable system with damping.

The mean first passage time of a Brownian particle from an initial unstable state in a metastable system with damping is investigated. The system is analyzed in the low to high damping regime, and the role played by the damping parameter is studied. We observe the noise enhanced stability effect for all the initial unstable states under study and for all values of the damping parameter γ investigated. The curves show a behavior of the mean first passage time vs γ very close to that observed for an overdamped particle in the presence of colored noise as a function of the correlation time.

Stability measures in metastable states with Gaussian colored noise.

We present a study of the escape time from a metastable state of an overdamped Brownian particle in the presence of colored noise generated by Ornstein-Uhlenbeck process. We analyze the role of the correlation time on the enhancement of the mean first passage time through a potential barrier and on the behavior of the mean growth rate coefficient as a function of the noise intensity. We observe the noise-enhanced stability effect for all the initial unstable states used and for all values of the correlation time tau(c) investigated. We can distinguish two dynamical regimes characterized by weak and strong correlated noises, depending on the value of tau(c) with respect to the relaxation time of the system.