arXiv subjects
Publications and source records attributed to J. F. R. Archilla.
A bent chain of coupled Morse oscillators with long-range dispersive interaction is considered. Moving localized excitations may be trapped in the bending region. Thus chain geometry acts like an impurity. An energy funneling effect is observed in the case of random initial conditions.
Recent works on localized charge transport along DNA, based on a three--dimensional, tight--binding model (Eur. Phys. J. B 30:211, 2002; Phys. D 180:256, 2003), suggest that charge transport is mediated by the coupling of the radial and electron variables. However, these works are based on a linear approximation of the distances among nucleotides, which forces for consistency the assumption that the parameter $α$, that describes the coupling between the transfer integral and the distance between nucleotides is fairly small. In the present letter we perform an improvement of the model which allows larger values of $α$, showing that there exist two very different regimes. Particulary, for large $α$, the conclusions of the previous works are reversed and charge transport can be produced only by the coupling with the twisting modes.
We investigate the formation process of nonlinear vibrational modes representing broad H-bridge multi--site breathers in a DNA--shaped double strand. Within a network model of the double helix we take individual motions of the bases within the base pair plane into account. The resulting H-bridge deformations may be asymmetric with respect to the helix axis. Furthermore the covalent bonds may be deformed distinctly in the two backbone strands. Unlike other authors that add different extra terms we limit the interaction to the hydrogen bonds within each base pair and the covalent bonds along each strand. In this way we intend to make apparent the effect of the characteristic helicoidal structure of DNA. We study the energy exchange processes related with the relaxation dynamics from a non-equilibrium conformation. It is demonstrated that the twist-opening relaxation dynamics of a radially distorted double helix attains an equilibrium regime characterized by a multi-site H-bridge breather.
We investigate the charge transport in synthetic DNA polymers built up from single types of base pairs. In the context of a polaron-like model, for which an electronic tight-binding system and bond vibrations of the double helix are coupled, we present estimates for the electron-vibration coupling strengths utilizing a quantum-chemical procedure. Subsequent studies concerning the mobility of polaron solutions, representing the state of a localized charge in unison with its associated helix deformation, show that the system for poly(dG)-poly(dC) and poly(dA)-poly(dT) DNA polymers, respectively possess quantitatively distinct transport properties. While the former supports unidirectionally moving electron breathers attributed to highly efficient long-range conductivity the breather mobility in the latter case is comparatively restrained inhibiting charge transport. Our results are in agreement with recent experimental results demonstrating that poly(dG)-poly(dC) DNA molecules acts as a semiconducting nanowire and exhibits better conductance than poly(dA)-poly(dT) ones.
We study the properties of moving breathers in a bent DNA-related model with short range interaction, due to the stacking of the base pairs, and long range interaction, due to the finite dipole moment of the bonds within each base pair. We show that the movement of a breather is hindered by the bending of the chain as a particle in a potential barrier. We have also found that the behaviour of moving breathers in an homogeneous bent chain and in a straight chain with a small impurity is qualitatively equivalent.
A vacancy defect is described by a Frenkel--Kontorova model with a discommensuration. This vacancy can migrate when interacts with a moving breather. We establish that the width of the interaction potential must be larger than a threshold value in order that the vacancy can move forward. This value is related to the existence of a breather centred at the particles adjacent to the vacancy.
We analyze the influence of an impurity in the evolution of moving discrete breathers in a Klein--Gordon chain with non-weak nonlinearity. Three different behaviours can be observed when moving breathers interact with the impurity: they pass through the impurity continuing their direction of movement; they are reflected by the impurity; they are trapped by the impurity, giving rise to chaotic breathers. Resonance with a breather centred at the impurity site is conjectured to be a necessary condition for the appearance of the trapping phenomenon.
We study numerically the mechanical stability and elasticity properties of duplex DNA molecules within the frame of a network model incorporating microscopic degrees of freedom related with the arrangement of the base pairs. We pay special attention to the opening-closing dynamics of double-stranded DNA molecules which are forced into non-equilibrium conformations. Mechanical stress imposed at one terminal end of the DNA molecule brings it into a partially opened configuration. We examine the subsequent relaxation dynamics connected with energy exchange processes between the various degrees of freedom and structural rearrangements leading to complete recombination to the double-stranded conformation. The similarities and differences between the relaxation dynamics for a planar ladder-like DNA molecule and a twisted one are discussed in detail. In this way we show that the attainment of a quasi-equilibrium regime proceeds faster in the case of the twisted DNA form than for its thus less flexible ladder counterpart. Furthermore we find that the velocity of the complete recombination of the DNA molecule is lower than the velocity imposed by the forcing unit which is in compliance with the experimental observations for the opening-closing cycle of DNA molecules.
Whereas there exists a mathematical proof for one--site breathers stability, and an unpublished one for two--sites breathers, the methods for determining the stability properties of multibreathers rely in numerical computation of the Floquet multipliers or in the weak nonlinearity approximation leading to discrete non--linear Schrödinger equations. Here we present a set of multibreather stability theorems (MST) that provides with a simple method to determine multibreathers stability in Klein--Gordon systems. These theorems are based in the application of degenerate perturbation theory to Aubry's band theory. We illustrate them with several examples.
We study the transport of charge due to polarons in a model of DNA which takes in account its 3D structure and the coupling of the electron wave function with the H--bond distortions and the twist motions of the base pairs. Perturbations of the ground states lead to moving polarons which travel long distances. The influence of parametric and structural disorder, due to the impact of the ambient, is considered, showing that the moving polarons survive to a certain degree of disorder. Comparison of the linear and tail analysis and the numerical results makes possible to obtain further information on the moving polaron properties.
We study a model for polaron-like charge transport mechanism along DNA molecules with emphasis on the impact of parametrical and structural disorder. Our model Hamiltonian takes into account the coupling of the charge carrier to two different kind of modes representing fluctuating twist motions of the base pairs and H-bond distortions within the double helix structure of $λ-$DNA. Localized stationary states are constructed with the help of a nonlinear map approach for a periodic double helix and in the presence of intrinsic static parametrical and/or structural disorder reflecting the impact of ambient solvent coordinates. It is demonstrated that charge transport is mediated by moving polarons respectively breather compounds carrying not only the charge but causing also local temporal deformations of the helix structure through the traveling torsion and bond breather components illustrating the interplay of structure and function in biomolecules.
There exists a recent mathematical proof on the existence of small amplitude breathers in FPU systems near the phonon band, which includes a prediction of their amplitude and width. In this work we obtain numerically these breathers, and calculate the range of validity of the predictions, which extends relatively far from the phonon band. There exist also large amplitude breathers with the same frequency, with the consequence that there is an energy gap for breather creation in these systems.
The existence, stability and movability of breathers in a model for alpha-helix proteins is studied. This model basically consists a chain of dipole moments parallel to it. The existence of localized linear modes brings about that the system has a characteristic frequency, which depends on the curvature of the chain. Hard breathers are stable, while soft ones experiment subharmonic instabilities that preserve, however the localization. Moving breathers can travel across the bending point for small curvature and are reflected when it is increased. No trapping of breathers takes place.
Discrete bright breathers are well known phenomena. They are localized excitations that consist of a few excited oscillators in a lattice and the rest of them having very small amplitude or none. In this paper we are interested in the opposite kind of localization, or discrete dark breathers, where most of the oscillators are excited and one or a few units of them have very small amplitude. We investigate using band analysis, Klein--Gordon lattices at frequencies not close to the linear ones. Dark breathers at low coupling are shown to be stable for Klein--Gordon chains with soft on--site potentials and repulsive dispersive interaction, and with hard on--site potentials and attractive dispersive interactions. At higher coupling dark breathers lose their stability via subharmonic, harmonic or oscillatory bifurcations, depending on the model. However, most of these bifurcations are harmless in the sense that they preserve dark localization. None of these bifurcations disappear when the system is infinite. Dark breathers in dissipative systems are found to be stable for both kinds of dispersive interaction.
Recent papers that have studied variants of the Peyrard-Bishop model for DNA, have taken into account the long range interaction due to the dipole moments of the hydrogen bonds between base pairs. In these models the helicity of the double strand is not considered. In this particular paper we have performed an analysis of the influence of the helicity on the properties of static and moving breathers in a Klein--Gordon chain with dipole-dipole interaction. It has been found that the helicity enlarges the range of existence and stability of static breathers, although this effect is small for a typical helical structure of DNA. However the effect of the orientation of the dipole moments is considerably higher with transcendental consequences for the existence of mobile breathers.
We analyze the influence of an impurity in the movement of discrete breathers in Klein--Gordon chains. We observe that the moving breather can cross the impurity, can be reflected by it, or can be trapped originating a quasi-periodic breather. We find that resonance with a nonlinear localised mode centred in the impurity is a necessary condition in order to observe the trapping phenomenon, as a difference with the resonance condition with a linear localised mode when this problem is studied within the Nonlinear Schrödinger Equation approximation.