arXiv subjects

Enrico Carlon

Publications and source records attributed to Enrico Carlon.

At least 37 records · Page 2Linked to original sources

arXiv2017

DNA elasticity from coarse-grained simulations: the effect of groove asymmetry

It is well-established that many physical properties of DNA at sufficiently long length scales can be understood by means of simple polymer models. One of the most widely used elasticity models for DNA is the twistable worm-like chain (TWLC), which describes the double helix as a continuous elastic rod with bending and torsional stiffness. An extension of the TWLC, which has recently received some attention, is the model by Marko and Siggia, who introduced an additional twist-bend coupling, expected to arise from the groove asymmetry. By performing computer simulations of two available versions of oxDNA, a coarse-grained model of nucleic acids, we investigate the microscopic origin of twist-bend coupling. We show that this interaction is negligible in the oxDNA version with symmetric grooves, while it appears in the oxDNA version with asymmetric grooves. Our analysis is based on the calculation of the covariance matrix of equilibrium deformations, from which the stiffness parameters are obtained. The estimated twist-bend coupling coefficient from oxDNA simulations is $G=30\pm1$~nm. The groove asymmetry induces a novel twist length scale and an associated renormalized twist stiffness $κ_{\rm t} \approx 80$~nm, which is different from the intrinsic torsional stiffness $C \approx 110$~nm. This naturally explains the large variations on experimental estimates of the intrinsic stiffness performed in the past.

q-bio.BM↗

arXiv2017

Non-Markovian dynamics of reaction coordinate in polymer folding

We develop a theoretical description of the critical zipping dynamics of a self-folding polymer. We use tension propagation theory and the formalism of the generalized Langevin equation applied to a polymer that contains two complementary parts which can bind to each other. At the critical temperature, the (un)zipping is unbiased and the two strands open and close as a zipper. The number of closed base pairs $n(t)$ displays a subdiffusive motion characterized by a variance growing as $\langle Δn^2(t) \rangle \sim t^α$ with $α< 1$ at long times. Our theory provides an estimate of both the asymptotic anomalous exponent $α$ and of the subleading correction term, which are both in excellent agreement with numerical simulations. The results indicate that the tension propagation theory captures the relevant features of the dynamics and shed some new insights on related polymer problems characterized by anomalous dynamical behavior.

cond-mat.soft↗

arXiv2016

Torque-Induced Rotational Dynamics in Polymers: Torsional Blobs and Thinning

By using the blob theory and computer simulations, we investigate the properties of a linear polymer performing a stationary rotational motion around a long impenetrable rod. In particular, in the simulations the rotation is induced by a torque applied to the end of the polymer that is tethered to the rod. Three different regimes are found, in close analogy with the case of polymers pulled by a constant force at one end. For low torques the polymer rotates maintaining its equilibrium conformation. At intermediate torques the polymer assumes a trumpet shape, being composed by blobs of increasing size. At even larger torques the polymer is partially wrapped around the rod. We derive several scaling relations between various quantities as angular velocity, elongation and torque. The analytical predictions match the simulation data well. Interestingly, we find a "thinning" regime where the torque has a very weak (logarithmic) dependence on the angular velocity. We discuss the origin of this behavior, which has no counterpart in polymers pulled by an applied force.

cond-mat.soft↗

arXiv2014

Rotational dynamics of entangled polymers

Some recent results on the rotational dynamics of polymers are reviewed and extended. We focus here on the relaxation of a polymer, either flexible or semiflexible, initially wrapped around a rigid rod. We also study the steady polymer rotation generated by a constant torque on the rod. The interplay of frictional and entropic forces leads to a complex dynamical behavior characterized by non-trivial universal exponents. The results are based on extensive simulations of polymers undergoing Rouse dynamics and on an analytical approach using force balance and scaling arguments. The analytical results are in general in good agreement with the simulations, showing how a simplified approach can correctly capture the complex dynamical behavior of rotating polymers.

cond-mat.stat-mech↗

arXiv2014

Unwinding Dynamics of a Helically Wrapped Polymer

We study the rotational dynamics of a flexible polymer initially wrapped around a rigid rod and unwinding from it. This dynamics is of interest in several problems in biology and constitutes a fundamental instance of polymer relaxation from a state of minimal entropy. We investigate the dynamics of several quantities such as the total and local winding angles and metric quantities. The results of simulations performed in two and three dimensions, with and without self-avoidance, are explained by a theory based on scaling arguments and on a balance between frictional and entropic forces. The early stage of the dynamics is particularly rich, being characterized by three coexisting phases.

cond-mat.soft↗

arXiv2014

Models of DNA denaturation dynamics: universal properties

We briefly review some of the models used to describe DNA denaturation dynamics, focusing on the value of the dynamical exponent $z$, which governs the scaling of the characteristic time $τ\sim L^z$ as a function of the sequence length $L$. The models contain different degrees of simplifications, in particular sometimes they do not include a description for helical entanglement: we discuss how this aspect influences the value of $z$, which ranges from $z=0$ to $z \approx 3.3$. Connections with experiments are also mentioned.

cond-mat.stat-mech↗

arXiv2013

Unwinding relaxation dynamics of polymers

The relaxation dynamics of a polymer wound around a fixed obstacle constitutes a fundamental instance of polymer with twist and torque and it is of relevance also for DNA denaturation dynamics. We investigate it by simulations and Langevin equation analysis. The latter predicts a relaxation time scaling as a power of the polymer length times a logarithmic correction related to the equilibrium fluctuations of the winding angle. The numerical data support this result and show that at short times the winding angle decreases as a power-law. This is also in agreement with the Langevin equation provided a winding-dependent friction is used, suggesting that such reduced description of the system captures the basic features of the problem.

cond-mat.soft↗

arXiv2012

Probing Hybridization parameters from microarray experiments: nearest neighbor model and beyond

In this article it is shown how optimized and dedicated microarray experiments can be used to study the thermodynamics of DNA hybridization for a large number of different conformations in a highly parallel fashion. In particular, free energy penalties for mismatches are obtained in two independent ways and are shown to be correlated with values from melting experiments in solution reported in the literature. The additivity principle, which is at the basis of the nearest-neighbor model, and according to which the penalty for two isolated mismatches is equal to the sum of the independent penalties, is thoroughly tested. Additivity is shown to break down for a mismatch distance below 5 nt. The behavior of mismatches in the vicinity of the helix edges, and the behavior of tandem mismatches are also investigated. Finally, some thermodynamic outlying sequences are observed and highlighted. These sequences contain combinations of GA mismatches. The analysis of the microarray data reported in this article provides new insights on the DNA hybridization parameters and can help to increase the accuracy of hybridization-based technologies.

q-bio.BM↗

arXiv2012

Fractional Brownian motion and the critical dynamics of zipping polymers

We consider two complementary polymer strands of length $L$ attached by a common end monomer. The two strands bind through complementary monomers and at low temperatures form a double stranded conformation (zipping), while at high temperature they dissociate (unzipping). This is a simple model of DNA (or RNA) hairpin formation. Here we investigate the dynamics of the strands at the equilibrium critical temperature $T=T_c$ using Monte Carlo Rouse dynamics. We find that the dynamics is anomalous, with a characteristic time scaling as $τ\sim L^{2.26(2)}$, exceeding the Rouse time $\sim L^{2.18}$. We investigate the probability distribution function, the velocity autocorrelation function, the survival probability and boundary behaviour of the underlying stochastic process. These quantities scale as expected from a fractional Brownian motion with a Hurst exponent $H=0.44(1)$. We discuss similarities and differences with unbiased polymer translocation.

cond-mat.stat-mech↗

arXiv2011

Equilibrium winding angle of a polymer around a bar

The winding angle probability distribution of a planar self-avoiding walk has been known exactly since a long time: it has a gaussian shape with a variance growing as $<θ^2>\sim \ln L$. For the three-dimensional case of a walk winding around a bar, the same scaling is suggested, based on a first-order epsilon-expansion. We tested this three-dimensional case by means of Monte Carlo simulations up to length $L\approx25\,000$ and using exact enumeration data for sizes $L\le20$. We find that the variance of the winding angle scales as $<θ^2>\sim (\ln L)^{2α}$, with $α=0.75(1)$. The ratio $γ= <θ^4>/<θ^2>^2=3.74(5)$ is incompatible with the gaussian value $γ=3$, but consistent with the observation that the tail of the probability distribution function $p(θ)$ is found to decrease slower than a gaussian function. These findings are at odds with the existing first-order $ε$-expansion results.

cond-mat.stat-mech↗

arXiv2011

Nonequilibrium effects in DNA microarrays: a multiplatform study

It has recently been shown that in some DNA microarrays the time needed to reach thermal equilibrium may largely exceed the typical experimental time, which is about 15h in standard protocols (Hooyberghs et al. Phys. Rev. E 81, 012901 (2010)). In this paper we discuss how this breakdown of thermodynamic equilibrium could be detected in microarray experiments without resorting to real time hybridization data, which are difficult to implement in standard experimental conditions. The method is based on the analysis of the distribution of fluorescence intensities I from different spots for probes carrying base mismatches. In thermal equilibrium and at sufficiently low concentrations, log I is expected to be linearly related to the hybridization free energy $ΔG$ with a slope equal to $1/RT_{exp}$, where $T_{exp}$ is the experimental temperature and R is the gas constant. The breakdown of equilibrium results in the deviation from this law. A model for hybridization kinetics explaining the observed experimental behavior is discussed, the so-called 3-state model. It predicts that deviations from equilibrium yield a proportionality of $\log I$ to $ΔG/RT_{eff}$. Here, $T_{eff}$ is an effective temperature, higher than the experimental one. This behavior is indeed observed in some experiments on Agilent arrays. We analyze experimental data from two other microarray platforms and discuss, on the basis of the results, the attainment of equilibrium in these cases. Interestingly, the same 3-state model predicts a (dynamical) saturation of the signal at values below the expected one at equilibrium.

q-bio.BM↗

arXiv2011

Anomalous zipping dynamics and forced polymer translocation

We investigate by Monte Carlo simulations the zipping and unzipping dynamics of two polymers connected by one end and subject to an attractive interaction between complementary monomers. In zipping, the polymers are quenched from a high temperature equilibrium configuration to a low temperature state, so that the two strands zip up by closing up a "Y"-fork. In unzipping, the polymers are brought from a low temperature double stranded configuration to high temperatures, so that the two strands separate. Simulations show that the unzipping time, $τ_u$, scales as a function of the polymer length as $τ_u \sim L$, while the zipping is characterized by anomalous dynamics $τ_z \sim L^α$ with $α= 1.37(2)$. This exponent is in good agreement with simulation results and theoretical predictions for the scaling of the translocation time of a forced polymer passing through a narrow pore. We find that the exponent $α$ is robust against variations of parameters and temperature, whereas the scaling of $τ_z$ as a function of the driving force shows the existence of two different regimes: the weak forcing ($τ_z \sim 1/F$) and strong forcing ($τ_z$ independent of $F$) regimes. The crossover region is possibly characterized by a non-trivial scaling in $F$, matching the prediction of recent theories of polymer translocation. Although the geometrical setup is different, zipping and translocation share thus the same type of anomalous dynamics. Systems where this dynamics could be experimentally investigated are DNA (or RNA) hairpins: our results imply an anomalous dynamics for the hairpins closing times, but not for the opening times.

cond-mat.soft↗

arXiv2010

Elastic Lattice Polymers

We study a model of "elastic" lattice polymer in which a fixed number of monomers $m$ is hosted by a self-avoiding walk with fluctuating length $l$. We show that the stored length density $ρ_m = 1 - /m$ scales asymptotically for large $m$ as $ρ_m=ρ_\infty(1-θ/m + ...)$, where $θ$ is the polymer entropic exponent, so that $θ$ can be determined from the analysis of $ρ_m$. We perform simulations for elastic lattice polymer loops with various sizes and knots, in which we measure $ρ_m$. The resulting estimates support the hypothesis that the exponent $θ$ is determined only by the number of prime knots and not by their type. However, if knots are present, we observe strong corrections to scaling, which help to understand how an entropic competition between knots is affected by the finite length of the chain.

cond-mat.stat-mech↗

arXiv2009

Linear model for fast background subtraction in oligonucleotide microarrays

One important preprocessing step in the analysis of microarray data is background subtraction. In high-density oligonucleotide arrays this is recognized as a crucial step for the global performance of the data analysis from raw intensities to expression values. We propose here an algorithm for background estimation based on a model in which the cost function is quadratic in a set of fitting parameters such that minimization can be performed through linear algebra. The model incorporates two effects: 1) Correlated intensities between neighboring features in the chip and 2) sequence-dependent affinities for non-specific hybridization fitted by an extended nearest-neighbor model. The algorithm has been tested on 360 GeneChips from publicly available data of recent expression experiments. The algorithm is fast and accurate. Strong correlations between the fitted values for different experiments as well as between the free-energy parameters and their counterparts in aqueous solution indicate that the model captures a significant part of the underlying physical chemistry.

q-bio.QM↗

arXiv2006

Thermodynamics of RNA/DNA hybridization in high density oligonucleotide microarrays

We analyze a series of publicly available controlled experiments (Latin square) on Affymetrix high density oligonucleotide microarrays using a simple physical model of the hybridization process. We plot for each gene the signal intensity versus the hybridization free energy of RNA/DNA duplexes in solution, for perfect matching and mismatching probes. Both values tend to align on a single master curve in good agreement with Langmuir adsorption theory, provided one takes into account the decrease of the effective target concentration due to target-target hybridization in solution. We give an example of a deviation from the expected thermodynamical behavior for the probe set 1091\_at due to annotation problems, i.e. the surface-bound probe is not the exact complement of the target RNA sequence, because of errors present in public databases at the time when the array was designed. We show that the parametrization of the experimental data with RNA/DNA free energy improves the quality of the fits and enhances the stability of the fitting parameters compared to previous studies.

q-bio.BM↗

arXiv2005

Exons, introns and DNA thermodynamics

The genes of eukaryotes are characterized by protein coding fragments, the exons, interrupted by introns, i.e. stretches of DNA which do not carry any useful information for the protein synthesis. We have analyzed the melting behavior of randomly selected human cDNA sequences obtained from the genomic DNA by removing all introns. A clear correspondence is observed between exons and melting domains. This finding may provide new insights in the physical mechanisms underlying the evolution of genes.

q-bio.BM↗

arXiv2005

Disorder-induced phases in the S=1 antiferromagnetic Heisenberg chain

We use extensive density matrix renormalization group (DMRG) calculations to explore the phase diagram of the random S=1 antiferromagnetic Heisenberg chain with a power-law distribution of the exchange couplings. We use open chains and monitor the lowest gaps, the end-to-end correlation function, and the string order parameter. For this distribution at weak disorder, the systems is in the gapless Haldane phase with a disorder dependent dynamical exponent, z, and z=1 signals, the border between the nonsingular and singular regions of the local susceptibility. For strong enough disorder, which approximately corresponds to a uniform distribution, a transition into the random singlet phase is detected, at which the string order parameter as well as the average end-to-end correlation function are vanishing and at the same time the dynamical exponent is divergent. Singularities of physical quantities are found to be somewhat different in the random singlet phase and in the critical point.

cond-mat.stat-mech↗

arXiv2004

Disorder Induced Phases in Higher Spin Antiferromagnetic Heisenberg Chains

Extensive DMRG calculations for spin S=1/2 and S=3/2 disordered antiferromagnetic Heisenberg chains show a rather distinct behavior in the two cases. While at sufficiently strong disorder both systems are in a random singlet phase, we show that weak disorder is an irrelevant perturbation for the S=3/2 chain, contrary to what expected from a naive application of the Harris criterion. The observed irrelevance is attributed to the presence of a new correlation length due to enhanced end-to-end correlations. This phenomenon is expected to occur for all half-integer S > 1/2 chains. A possible phase diagram of the chain for generic S is also discussed.

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