arXiv subjects

Enrico Carlon

Publications and source records attributed to Enrico Carlon.

At least 19 recordsLinked to original sources

arXiv2026

Physics of active polymers: scaling analysis via a compounding formula

Active polymeric systems exhibit a rich spectrum of non-equilibrium phenomena arising from stochastic forces that explicitly break detailed balance. Despite the rapid growth of experimental and numerical studies, analytical progress remains limited. To date, theoretical understanding relies largely on variants of the active Rouse model, whose formal solutions, though exact, are often obscured by summations over Rouse modes and therefore provide limited direct physical insight. In this work, we develop a transparent scaling theory that captures the tagged-monomer mean-squared displacement (MSD) in active polymers through a compounding formula: the MSD of a monomer in the chain is expressed as that of an isolated active particle, modulated by a connectivity factor encoding tension propagation along the polymer backbone. This approach isolates the role of activity from that of polymer connectivity and reveals the emergent dynamical regimes in a physically intuitive manner. We test the scaling predictions against exact calculations for a broad class of generalized active polymer models driven by diverse noise statistics. The agreement demonstrates the robustness of the scaling framework across microscopic details. Our results provide a simple and extensible theoretical structure that can be applied to complex and analytically intractable active polymer systems, thereby offering a unifying perspective on non-equilibrium polymer dynamics.

cond-mat.soft↗

arXiv2025

Compounding formula approach to chromatin and active polymer dynamics

Active polymers are ubiquitous in nature, and often kicked by persistent noises that break detailed balance. In order to capture the out-of-equilibrium dynamics of such active polymers, we propose a simple yet reliable analytical framework based on a compounding formula. Connecting polymeric dynamics to the isolated monomeric behavior via the notion of tension propagation, the formula allows us to clarify rich scaling scenarios alongside corresponding intuitive physical pictures. We demonstrate distinctive transient and steady-state scalings due to the non-Markovian nature of the active noise. Aside from a paradigmatic example of an active Rouse polymer, we expect the framework to be applicable to wide variety of spatially extended systems including more general polymers (crumpled globule, semiflexible polymers etc), fluctuation of growing interface, and an array of particles in single-file configuration.

cond-mat.soft↗

arXiv2025

Topological weight and structural diversity of polydisperse chromatin loop networks

Current biophysical models for transcriptionally active chromatin view this as a polymer with sticky sites, mimicking transcription units such as promoters and enhancers which interact via the binding of multivalent complexes of chromatin-binding proteins. It has been demonstrated that this model spontaneously leads to microphase separation, resulting in the formation of a network of loops with transcription units serving as anchors. Here, we demonstrate how to compute the topological weights of loop networks with an arbitrary 1D pattern of transcription units along the fibre (or `polydisperse' loop networks), finding an analogy with networks of electric resistors in parallel or in series. We also show how the BEST (de Bruijn, van Aardenne-Ehrenfest, Smith and Tutte) theorem in combinatorics can be used to find the combinatorial multiplicity of any class of loop networks. Our results can be used to compute the structural diversity, or Shannon entropy, of loop networks: we show that this quantity depends on the 1D patterning of transcription units along the chain, possibly providing a pathway to control transcriptional noise in eukaryotic genes.

physics.bio-ph↗

arXiv2024

Statistical Mechanics of Multiplectoneme Phases in DNA

A stretched DNA molecule which is also under- or overwound, undergoes a buckling transition forming intertwined looped domains called plectonemes. Here we develop a simple theory that extends the two-phase model of stretched supercoiled DNA, allowing for the coexistence of multiple plectonemic domains by including positional and length distribution entropies. Such a multiplectoneme phase is favored in long DNA molecules in which the gain of positional entropy compensates for the cost of nucleating a plectoneme along a stretched DNA segment. Despite its simplicity, the developed theory is shown to be in excellent agreement with Monte Carlo simulations of the twistable wormlike chain model. The theory predicts more plectonemes than experimentally observed, which we attribute to the limited resolution of experimental data. Since plectonemes are detected through fluorescence signals, those shorter than the observable threshold are likely missed.

cond-mat.soft↗

arXiv2024

Insights into elastic properties of coarse-grained DNA models: q-stiffness of cgDNA vs. cgDNA+

Coarse-grained models have emerged as valuable tools to simulate long DNA molecules while maintaining computational efficiency. These models aim at preserving interactions among coarse-grained variables in a manner that mirrors the underlying atomistic description. We explore here a method for testing coarse-grained vs. all-atom models using stiffness matrices in Fourier space ($q$-stiffnesses), which are particularly suited to probe DNA elasticity at different length scales. We focus on a class of coarse-grained rigid base DNA models known as cgDNA and its most recent version cgDNA+. Our analysis shows that while cgDNA+ follows closely the $q$-stiffnesses of the all-atom model, the original cgDNA shows some deviations for twist and bending variables which are rather strong in the $q \to 0$ (long length scale) limit. The consequence is that while both cgDNA and cgDNA+ give a suitable description of local elastic behavior, the former misses some effects which manifest themselves at longer length scales. In particular, cgDNA performs poorly on the twist stiffness with a value much lower than expected for long DNA molecules. Conversely, the all-atom and cgDNA+ twist is strongly length scale dependent: DNA is torsionally soft at a few base pair distances, but becomes more rigid at distances of a few dozens base pairs. Our analysis shows that the bending persistence length in all-atom and cgDNA+ is somewhat overestimated.

cond-mat.soft↗

arXiv2024

Mechanisms of DNA-mediated allostery

Proteins often regulate their activities via allostery - or action at a distance - in which the binding of a ligand at one binding site influences the affinity for another ligand at a distal site. Although less studied than in proteins, allosteric effects have been observed in experiments with DNA as well. In these experiments two or more proteins bind at distinct DNA sites and interact indirectly with each other, via a mechanism mediated by the linker DNA molecule. We develop a mechanical model of DNA/protein interactions which predicts three distinct mechanisms of allostery. Two of these involve an enthalpy-mediated allostery, while a third mechanism is entropy driven. We analyze experiments of DNA allostery and highlight the distinctive signatures allowing one to identify which of the proposed mechanisms best fits the data.

cond-mat.stat-mech↗

arXiv2022

Rigid Base Biasing in Molecular Dynamics enables enhanced sampling of DNA conformations

All-atom simulations have become increasingly popular to study conformational and dynamical properties of nucleic acids as they are accurate and provide high spatial and time resolutions. This high resolution however comes at a heavy computational cost and within the time scales of simulations nucleic acids weakly fluctuate around their ideal structure exploring a limited set of conformations. We introduce the RBB-NA algorithm which is capable of controlling rigid base parameters in all-atom simulations of Nucleic Acids. With suitable biasing potentials this algorithm can "force" a DNA or RNA molecule to assume specific values of the six rotational (tilt, roll, twist, buckle, propeller, opening) and/or the six translational parameters (shift, slide, rise, shear, stretch, stagger). The algorithm enables the use of advanced sampling techniques to probe the structure and dynamics of locally strongly deformed Nucleic Acids. We illustrate its performance showing some examples in which DNA is strongly twisted, bent or locally buckled. In these examples RBB-NA reproduces well the unconstrained simulations data and other known features of DNA mechanics, but it also allows one to explore the anharmonic behavior characterizing the mechanics of nucleic acids in the high deformation regime.

q-bio.BM↗

arXiv2022

Mechanical properties of Nucleic Acids and the non-local Twistable Wormlike Chain model

Mechanical properties of nucleic acids play an important role in many biological processes which often involve physical deformations of these molecules. At sufficiently long length scales (say above $\sim 20-30$ base pairs) the mechanics of DNA and RNA double helices is described by a homogeneous Twistable Wormlike Chain (TWLC), a semiflexible polymer model characterized by twist and bending stiffnesses. At shorter scales this model breaks down for two reasons: the elastic properties become sequence-dependent and the mechanical deformations at distal sites gets coupled. We discuss in this paper the origin of the latter effect using the framework of a non-local Twistable Wormlike Chain (nlTWLC). We show, by comparing all-atom simulations data for DNA and RNA double helices, that the non-local couplings are of very similar nature in these two molecules: couplings between distal sites are strong for tilt and twist degrees of freedom and weak for roll. We introduce and analyze a simple double-stranded polymer model which clarifies the origin of this universal distal couplings behavior. In this model, referred to as the ladder model, a nlTWLC description emerges from the coarsening of local (atomic) degrees of freedom into angular variables which describe the twist and bending of the molecule. Differently from its local counterpart, the nlTWLC is characterized by a length-scale-dependent elasticity. Our analysis predicts that nucleic acids are mechanically softer at the scale of a few base pairs and are asymptotically stiffer at longer length scales, a behavior which matches experimental data.

cond-mat.stat-mech↗

arXiv2022

Equilibrium Fluctuations of DNA Plectonemes

Plectonemes are intertwined helically looped domains which form when a DNA molecule is supercoiled, i.e. over- or under-wounded. They are ubiquitous in cellular DNA and their physical properties have attracted significant interest both from the experimental and modeling side. In this work, we investigate fluctuations of the end-point distance z of supercoiled linear DNA molecules subject to external stretching forces. Our analysis is based on a two-phase model, which describes the supercoiled DNA as composed of a stretched and of a plectonemic phase. Several different mechanisms are found to contribute to extension fluctuations, characterized by the extension variance. We find the dominant contribution to the variance to originate from phase-exchange fluctuations, the transient shrinking and expansion of plectonemes, which is accompanied by an exchange of molecular length between the two phases. We perform Monte Carlo simulations of the Twistable Wormlike Chain and analyze the fluctuation of various quantities, which are found to agree with the two-phase model predictions. Furthermore, we show that the extension and its variance at high forces are very well captured by the two-phase model, provided that one goes beyond quadratic approximations.

cond-mat.soft↗

arXiv2021

Comment on "Flexibility of short DNA helices with finite-length effect: From base pairs to tens of base pairs"

While analyzing the persistence length of DNA atomistic simulations Wu et al. [J. Chem. Phys. 142, 125103 (2015)] introduced an empirical formula to account for the observed length-dependence. In particular they found that the persistence length increases with the distance. Here, we derive the formula by Wu et al. using a non-local twistable wormlike chain which introduces couplings between distal sites. Finally, we show that the same formula can account for the length-scale dependence of the torsional persistence length and is, in fact, applicable to any kind of polymer model with non-local couplings.

cond-mat.soft↗

arXiv2020

Length scale dependent elasticity in DNA from coarse-grained and all-atom models

The mechanical properties of DNA are typically described by elastic theories with purely local couplings (on-site models). We discuss and analyze coarse-grained (oxDNA) and all-atom simulations, which indicate that in DNA distal sites are coupled. Hence, off-site models provide a more realistic description of the mechanics of the double helix. We show that off-site interactions are responsible for a length scale dependence of the elasticity, and we develop an analytical framework to estimate bending and torsional persistence lengths in models including these interactions. Our simulations indicate that off-site couplings are particularly strong for certain degrees of freedom, while they are very weak for others. If stiffness parameters obtained from DNA data are used, the theory predicts large length scale dependent effects for torsional fluctuations and a modest effect in bending fluctuations, which is in agreement with experiments.

cond-mat.soft↗

arXiv2019

Transition Path Times in Asymmetric Barriers

Biomolecular conformational transitions are usually modeled as barrier crossings in a free energy landscape. The transition paths connect two local free energy minima and transition path times (TPT) are the actual durations of the crossing events. The simplest model employed to analyze TPT and to fit empirical data is that of a stochastic particle crossing a parabolic barrier. Motivated by some disagreement between the value of the barrier height obtained from the TPT distributions as compared to the value obtained from kinetic and thermodynamic analyses, we investigate here TPT for barriers which deviate from the symmetric parabolic shape. We introduce a continuous set of potentials, that starting from a parabolic shape, can be made increasingly asymmetric by tuning a single parameter. The TPT distributions obtained in the asymmetric case are very well-fitted by distributions generated by parabolic barriers. The fits, however, provide values for the barrier heights and diffusion coefficients which deviate from the original input values. We show how these findings can be understood from the analysis of the eigenvalues spectrum of the Fokker-Planck equation and highlight connections with experimental results.

cond-mat.stat-mech↗

arXiv2019

Enhancing the performance of DNA surface-hybridization biosensors through target depletion

DNA surface-hybridization biosensors utilize the selective hybridization of target sequences in solution to surface-immobilized probes. In this process, the target is usually assumed to be in excess, so that its concentration does not significantly vary while hybridizing to the surface-bound probes. If the target is initially at low concentrations and/or if the number of probes is very large and have high affinity for the target, the DNA in solution may get depleted. In this paper we analyze the equilibrium and kinetics of hybridization of DNA biosensors in the case of strong target depletion, by extending the Langmuir adsorption model. We focus, in particular, on the detection of a small amount of a single-nucleotide "mutant" sequence (concentration $c_2$) in a solution, which differs by one or more nucleotides from an abundant "wild-type" sequence (concentration $c_1 \gg c_2$). We show that depletion can give rise to a strongly-enhanced sensitivity of the biosensors. Using representative values of rate constants and hybridization free energies, we find that in the depletion regime one could detect relative concentrations $c_2/c_1$ that are up to three orders of magnitude smaller than in the conventional approach. The kinetics is surprisingly rich, and exhibits a non-monotonic adsorption with no counterpart in the no-depletion case. Finally, we show that, alongside enhanced detection sensitivity, this approach offers the possibility of sample enrichment, by substantially increasing the relative amount of the mutant over the wild-type sequence.

q-bio.BM↗

arXiv2019

Overtwisting induces polygonal shapes in bent DNA

By combining analytical results and simulations of various coarse-grained models we investigate the minimal energy shape of DNA minicircles which are torsionally constrained by an imposed over or undertwist. We show that twist-bend coupling, a cross interaction term discussed in the recent DNA literature, induces minimal energy shapes with a periodic alternance of parts with high and low curvature resembling rounded polygons. We briefly discuss the possible experimental relevance of these findings. We finally show that the twist and bending energies of minicircles are governed by renormalized stiffness constants, not the bare ones. This has important consequences for the analysis of experiments involving circular DNA meant to determine DNA elastic constants.

cond-mat.soft↗

arXiv2019

Twist-bend coupling and the statistical mechanics of the twistable worm-like chain model of DNA: perturbation theory and beyond

The simplest model of DNA mechanics describes the double helix as a continuous rod with twist and bend elasticity. Recent work has discussed the relevance of a little-studied coupling $G$ between twisting and bending, known to arise from the groove asymmetry of the DNA double helix. Here, the effect of $G$ on the statistical mechanics of long DNA molecules subject to applied forces and torques is investigated. We present a perturbative calculation of the effective torsional stiffness $C_\text{eff}$ for small twist-bend coupling. We find that the "bare" $G$ is "screened" by thermal fluctuations, in the sense that the low-force, long-molecule effective free energy is that of a model with $G=0$, but with long-wavelength bending and twisting rigidities that are shifted by $G$-dependent amounts. Using results for torsional and bending rigidities for freely-fluctuating DNA, we show how our perturbative results can be extended to a non-perturbative regime. These results are in excellent agreement with numerical calculations for Monte Carlo "triad" and molecular dynamics "oxDNA" models, characterized by different degrees of coarse-graining, validating the perturbative and non-perturbative analyses. While our theory is in generally-good quantitative agreement with experiment, the predicted torsional stiffness does systematically deviate from experimental data, suggesting that there are as-yet-uncharacterized aspects of DNA twisting-stretching mechanics relevant to low-force, long-molecule mechanical response, which are not captured by widely-used coarse-grained models.

cond-mat.stat-mech↗

arXiv2018

Bend-Induced Twist Waves and the Structure of Nucleosomal DNA

Recent work indicates that twist-bend coupling plays an important role in DNA micromechanics. Here we investigate its effect on bent DNA. We provide an analytical solution of the minimum-energy shape of circular DNA, showing that twist-bend coupling induces sinusoidal twist waves. This solution is in excellent agreement with both coarse-grained simulations of minicircles and nucleosomal DNA data, which is bent and wrapped around histone proteins in a superhelical conformation. Our analysis shows that the observed twist oscillation in nucleosomal DNA, so far attributed to the interaction with the histone proteins, is an intrinsic feature of free bent DNA, and should be observable in other protein-DNA complexes.

cond-mat.soft↗

arXiv2018

The influence of absorbing boundary conditions on the transition path times statistics

We derive an analytical expression for the transition path time (TPT) distribution for a one-dimensional particle crossing a parabolic barrier. The solution is expressed in terms of the eigenfunctions and eigenvalues of the associated Fokker-Planck equation. The particle performs an anomalous dynamics generated by a power-law memory kernel, which includes memoryless Markovian dynamics as a limiting case. Our result takes into account absorbing boundary conditions, extending existing results obtained for free boundaries. We show that TPT distributions obtained from numerical simulations are in excellent agreement with analytical results, while the typically employed free boundary conditions lead to a systematic overestimation of the barrier height. These findings may be useful in the analysis of experimental results on transition path times. A web tool to perform this analysis is freely available.

cond-mat.stat-mech↗

arXiv2018

DNA capture into the ClyA nanopore: diffusion-limited versus reaction-limited processes

The capture and translocation of biomolecules through nanometer-scale pores are processes with a potential large number of applications, and hence they have been intensively studied in the recent years. The aim of this paper is to review existing models of the capture process by a nanopore, together with some recent experimental data of short single- and double-stranded DNA captured by Cytolysin A (ClyA) nanopore. ClyA is a transmembrane protein of bacterial origin which has been recently engineered through site-specific mutations, to allow the translocation of double- and single-stranded DNA. A comparison between theoretical estimations and experiments suggests that for both cases the capture is a reaction-limited process. This is corroborated by the observed salt dependence of the capture rate, which we find to be in quantitative agreement with the theoretical predictions.

cond-mat.soft↗