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Marc Joyeux

Publications and source records attributed to Marc Joyeux.

At least 37 records · Page 2Linked to original sources
arXiv2014

Equilibration of complexes of DNA and H-NS proteins on charged surfaces: A coarse-grained model point of view

The Histone-like Nucleoid Structuring protein (H-NS) is a nucleoid-associated protein, which is involved in both gene regulation and DNA compaction. Although it is a key player in genome organization by forming bridges between DNA duplexes, the precise structure of complexes of DNA and H-NS proteins is still not well understood. In particular, it is not clear whether the structure of DNA/H-NS complexes in the living cell is similar to that of complexes deposited on mica surfaces, which may be observed by AFM microscopy. A coarse-grained model, which helps getting more insight into this question, is described and analyzed in the present paper. This model is able of describing both the bridging of bacterial DNA by H-NS in the bulk and the deposition and equilibration of the complex on a charged surface. Simulations performed with the model reveal that a slight attraction between DNA and the charged surface is sufficient to let DNA/H-NS complexes reorganize from 3D coils to planar plasmids bridged by H-NS proteins similar to those observed by AFM microscopy. They furthermore highlight the antagonistic effects of the interactions between DNA and the surface. Indeed, increasing these interactions slows down the equilibration of naked plasmids on the surface but, on the other hand, enables a faster equilibration of DNA/H-NS complexes. Based on the distribution of the lifetimes of H-NS bridges and the time evolution of the number of trans-binding protein dimers during equilibration of the complexes on the surface, it is argued that the decrease of the equilibration time of the complex upon increase of the interaction strength between DNA and the surface is ascribable to the associated decrease of the probability to form new bridges between DNA and the proteins.

physics.bio-ph↗
arXiv2013

Elastic models of the fast traps of carnivorous Dionaea and Aldrovanda

The carnivorous aquatic Waterwheel Plant (Aldrovanda vesiculosa L.) and the closely related terrestrial Venus Flytrap (Dionaea muscipula SOL. EX J. ELLIS) both feature elaborate snap-traps, which shut after reception of an external mechanical stimulus by prey animals. Although Aldrovanda is usually considered as a miniature aquatic Dionaea, the shutting mechanisms of the two plants are actually quite different. The fast shutting of Aldrovanda is indeed based on a simple swelling/shrinking mechanism, while the movement of Dionaea's traps is accelerated by the snap-buckling of the lobes. The purpose of this Report is to describe several key improvements to the elastic models that have recently been introduced to elucidate these movements [Poppinga and Joyeux, Phys. Rev. E 84, 041928 (2011)]. In particular, a precise mechanism for the action of the motor cells of Aldrovanda is proposed, the facts that the opening of the leaves of Dionaea is an irreversible mechanism based on growth and that the strain field is anisotropic and much smaller on the inner than on the outer surface of the leaves during shutting are taken properly into account, and a more accurate formula for calculating mean curvatures is used. The improvements brought to the model are described in detail and the physical consequences of these improvements are discussed.

physics.bio-ph↗
arXiv2013

A model of H-NS mediated compaction of bacterial DNA

The Histone-like Nucleoid Structuring protein (H-NS) is a nucleoid-associated protein, which is involved in both gene regulation and DNA compaction. H-NS can bind to DNA in two different ways: in trans, by binding to two separate DNA duplexes, or in cis, by binding to different sites on the same duplex. Based on scanning force microscopy imaging and optical trap-driven unzipping assays, it has recently been suggested that DNA compaction may result from the antagonistic effects of H-NS binding to DNA in trans and cis configurations. In order to get more insight into the compaction mechanism, we constructed a coarse-grained model description of the compaction of bacterial DNA by H-NS. These simulations highlight the fact that DNA compaction indeed results from the subtle equilibrium between several competing factors, which include the deformation dynamics of the plasmid and the several binding modes of protein dimers to DNA, i.e. dangling configurations, cis- and trans-binding. In particular, the degree of compaction is extremely sensitive to the difference in binding energies of the cis and trans configurations. Our simulations also point out that the conformations of the DNA-protein complexes are significantly different in bulk and in planar conditions, suggesting that conformations observed on mica surfaces may differ significantly from those that prevail in living cells.

physics.bio-ph↗
arXiv2011

Different mechanics of snap-trapping in the two closely related carnivorous plants Dionaea muscipula and Aldrovanda vesiculosa

The carnivorous aquatic Waterwheel Plant (Aldrovanda vesiculosa L.) and the closely related terrestrial Venus Flytrap (Dionaea muscipula SOL. EX J. ELLIS) both feature elaborate snap-traps, which shut after reception of an external mechanical stimulus by prey animals. Traditionally, Aldrovanda is considered as a miniature, aquatic Dionaea, an assumption which was already established by Charles Darwin. However, videos of snapping traps from both species suggest completely different closure mechanisms. Indeed, the well-described snapping mechanism in Dionaea comprises abrupt curvature inversion of the two trap lobes, while the closing movement in Aldrovanda involves deformation of the trap midrib but not of the lobes, which do not change curvature. In this paper, we present the first detailed mechanical models for these plants, which are based on the theory of thin solid membranes and explain this difference by showing that the fast snapping of Aldrovanda is due to kinematic amplification of the bending deformation of the midrib, while that of Dionaea unambiguously relies on the buckling instability that affects the two lobes.

physics.bio-ph↗
arXiv2011

Thermal and mechanical denaturation properties of a DNA model with three sites per nucleotide

In this paper, we show that the coarse grain model for DNA, which has been proposed recently by Knotts, Rathore, Schwartz and de Pablo (J. Chem. Phys. 126, 084901 (2007)), can be adapted to describe the thermal and mechanical denaturation of long DNA sequences by adjusting slightly the base pairing contribution. The adjusted model leads to (i) critical temperatures for long homogeneous sequences that are in good agreement with both experimental ones and those obtained from statistical models, (ii) a realistic step-like denaturation behaviour for long inhomogeneous sequences, and (iii) critical forces at ambient temperature of the order of 10 pN, close to measured values. The adjusted model furthermore supports the conclusion that the thermal denaturation of long homogeneous sequences corresponds to a first-order phase transition and yields a critical exponent for the critical force equal to sigma=0.70. This model is both geometrically and energetically realistic, in the sense that the helical structure and the grooves, where most proteins bind, are satisfactorily reproduced, while the energy and force required to break a base pair lie in the expected range. It therefore represents a promising tool for studying the dynamics of DNA-protein specific interactions at an unprecedented detail level.

physics.bio-ph↗
arXiv2011

Mechanical model of the ultra-fast underwater trap of Utricularia

The underwater traps of the carnivorous plants of the Utricularia species catch their preys through the repetition of an "active slow deflation / passive fast suction" sequence. In this paper, we propose a mechanical model that describes both phases and strongly supports the hypothesis that the trap door acts as a flexible valve that buckles under the combined effects of pressure forces and the mechanical stimulation of trigger hairs, and not as a panel articulated on hinges. This model combines two different approaches, namely (i) the description of thin membranes as triangle meshes with strain and curvature energy, and (ii) the molecular dynamics approach, which consists in computing the time evolution of the position of each vertex of the mesh according to Langevin equations. The only free parameter in the expression of the elastic energy is the Young's modulus E of the membranes. The values for this parameter are unequivocally obtained by requiring that the trap model fires, like real traps, when the pressure difference between the outside and the inside of the trap reaches about 15 kPa. Among other results, our simulations show that, for a pressure difference slightly larger than the critical one, the door buckles, slides on the threshold and finally swings wide open, in excellent agreement with the sequence observed in high-speed videos.

physics.bio-ph↗
arXiv2010

On the Pseudo-Schrödinger Equation approximation of the Transfer-Integral operator for 1-dimensional DNA models

The Transfer-Integral (TI) operator is a powerful method to investigate the statistical physics of 1-dimensional models, like those used to describe DNA denaturation. At the cost of a certain number of approximations, the TI equation can be reduced to a Pseudo-Schrödinger Equation (PSE), according to which the DNA sequence is equivalent to a point particle moving in a potential well. In this paper, I check the validity of the standard PSE approximation for two different 1-dimensional DNA models, and show that it fails to provide correct results for both of them. I then propose a generalized PSE, which works well for one of the two models. Finally, I discuss the particle description of DNA denaturation that is derived from this generalized PSE.

physics.bio-ph↗
arXiv2010

Comparison of kinetic and dynamical models of DNA-protein interaction and facilitated diffusion

It has long been asserted that proteins like transcription factors may locate their target in DNA sequences at rates that surpass by several orders of magnitude the three-dimensional diffusion limit thank to facilitated diffusion, that is the combination of one-dimensional (sliding along the DNA) and three-dimensional diffusion. This claim has been supported along the years by several mass action kinetic models, while the dynamical model we proposed recently (J. Chem. Phys. 130, 015103 (2009)) suggests that acceleration of targeting due to facilitated diffusion cannot be large. In order to solve this apparent contradiction, we performed additional simulations to compare the results obtained with our model to those obtained with the kinetic model of Klenin et al (Phys. Rev. Letters 96, 018104 (2006)). We show in this paper that the two models actually support each other and agree in predicting a low efficiency for facilitated diffusion. Extrapolation of these results to real systems even indicates that facilitated diffusion necessarily slows down the targeting process compared to three-dimensional diffusion.

physics.bio-ph↗
arXiv2010

On the application of Canonical Perturbation Theory up to the dissociation threshold

We investigate a model system consisting of a Morse oscillator strongly coupled to a doubly-degenerate bending degree of freedom and show that Canonical Perturbation Theory is able to provide a fairly precise, though not exact, approximation of the Hamiltonian up to the dissociation threshold. Quantum mechanical results and classical ones are discussed in this Letter.

physics.chem-ph↗
arXiv2010

Mapping between the order of thermal denaturation and the shape of the critical line of mechanical unzipping in 1-dimensional DNA models

In this Letter, we investigate the link between thermal denaturation and mechanical unzipping for two models of DNA, namely the Dauxois-Peyrard-Bishop model and a variant thereof we proposed recently. We show that the critical line that separates zipped from unzipped DNA sequences in mechanical unzipping experiments is a power-law in the temperature-force plane. We also prove that for the investigated models the corresponding critical exponent is proportional to the critical exponent alpha, which characterizes the behaviour of the specific heat in the neighbourhood of the critical temperature for thermal denaturation.

physics.bio-ph↗
arXiv2009

Dynamical model of DNA-protein interaction: effect of protein charge distribution and mechanical properties

The mechanical model based on beads and springs, which we recently proposed to study non-specific DNA-protein interactions [J. Chem. Phys. 130, 015103 (2009)], was improved by describing proteins as sets of interconnected beads instead of single beads. In this paper, we first compare the results obtained with the updated model with those of the original one and then use it to investigate several aspects of the dynamics of DNA sampling, which could not be accounted for by the original model. These aspects include the effect on the speed of DNA sampling of the regularity and/or randomness of the protein charge distribution, the charge and location of the search site, and the shape and deformability of the protein. We also discuss the efficiency of facilitated diffusion, that is, the extent to which the combination of 1D sliding along the DNA and 3D diffusion in the cell can lead to faster sampling than pure 3D diffusion of the protein.

physics.bio-ph↗
arXiv2009

Modeling of two-dimensional DNA display

2D display is a fast and economical way of visualizing polymorphism and comparing genomes, which is based on the separation of DNA fragments in two steps, according first to their size and then to their sequence composition. In this paper, we present an exhaustive study of the numerical issues associated with a model aimed at predicting the final absolute locations of DNA fragments in 2D display experiments. We show that simple expressions for the mobility of DNA fragments in both dimensions allow one to reproduce experimental final absolute locations to better than experimental uncertainties. On the other hand, our simulations also point out that the results of 2D display experiments are not sufficient to determine the best set of parameters for the modeling of fragments separation in the second dimension and that additional detailed measurements of the mobility of a few sequences are necessary to achieve this goal. We hope that this work will help in establishing simulations as a powerful tool to optimize experimental conditions without having to perform a large number of preliminary experiments and to estimate whether 2D DNA display is suited to identify a mutation or a genetic difference that is expected to exist between the genomes of closely related organisms.

q-bio.BM↗
arXiv2008

Description of non-specific DNA-protein interaction and facilitated diffusion with a dynamical model

We propose a dynamical model for non-specific DNA-protein interaction, which is based on the 'bead-spring' model previously developed by other groups, and investigate its properties using Brownian Dynamics simulations. We show that the model successfully reproduces some of the observed properties of real systems and predictions of kinetic models. For example, sampling of the DNA sequence by the protein proceeds via a succession of 3d motion in the solvent, 1d sliding along the sequence, short hops between neighboring sites, and intersegmental transfers. Moreover, facilitated diffusion takes place in a certain range of values of the protein effective charge, that is, the combination of 1d sliding and 3d motion leads to faster DNA sampling than pure 3d motion. At last, the number of base pairs visited during a sliding event is comparable to the values deduced from single-molecule experiments. We also point out and discuss some discrepancies between the predictions of this model and some recent experimental results as well as some hypotheses and predictions of kinetic models.

physics.bio-ph↗
arXiv2008

Dynamical versus statistical mesoscopic models for DNA denaturation

We recently proposed a dynamical mesoscopic model for DNA, which is based, like statistical ones, on site-dependent finite stacking and pairing enthalpies. In the present article, we first describe how the parameters of this model are varied to get predictions in better agreement with experimental results that were not addressed up to now, like mechanical unzipping, the evolution of the critical temperature with sequence length, and temperature resolution. We show that the model with the new parameters provides results that are in quantitative agreement with those obtained from statistical models. Investigation of the critical properties of the dynamical model suggests that DNA denaturation looks like a first-order phase transition in a broad temperature interval, but that there necessarily exists, very close to the critical temperature, a crossover to another regime. The exact nature of the melting dynamics in this second regime still has to be elucidated. We finally point out that the descriptions of the physics of the melting transition inferred from statistical and dynamical models are not completely identical and discuss the relevance of our model from the biological point of view.

physics.bio-ph↗
arXiv2008

Statistical physics of the melting of inhomogeneous DNA

We studied how the inhomogeneity of a sequence affects the phase transition that takes place at DNA melting. Unlike previous works, which considered thermodynamic quantities averaged over many different inhomogeneous sequences, we focused on precise sequences and investigated the succession of local openings that lead to their dissociation. For this purpose, we performed Transfer Integral type calculations with two different dynamical models, namely the heterogeneous Dauxois-Peyrard-Bishop model and the model based on finite stacking enthalpies we recently proposed. It appears that, for both models, the essential effect of heterogeneity is to let different portions of the investigated sequences open at slightly different temperatures. Besides this macroscopic effect, the local aperture of each portion indeed turns out to be very similar to that of a homogeneous sequence with the same length. Rounding of each local opening transition is therefore merely a size effect. For the Dauxois-Peyrard-Bishop model, sequences with a few thousands base pairs are still far from the thermodynamic limit, so that it is inappropriate, for this model, to discuss the order of the transition associated with each local opening. In contrast, sequences with several hundreds to a few thousands base pairs are pretty close to the thermodynamic limit for the model we proposed. The temperature interval where power laws holds is consequently broad enough to enable the estimation of critical exponents. On the basis of the few examples we investigated, it seems that, for our model, disorder does not necessarily induce a decrease of the order of the transition.

physics.bio-ph↗
arXiv2007

Slow periodic oscillations in time domain dynamics of NO2

We investigated the time domain nonadiabatic dynamics of NO2 on the coupled X2A1 and A2B2 electronic states by launching wave packets on the excited electronic state and focused on the evolution at long times (t>200 fs), which has received little attention up to now. We showed that the initial fast spreading of the wave packets is followed at all energies by slow periodic intramolecular vibronic energy redistribution (IVER) with periods in the range 0.3 to several tens of ps. These energy transfers lead to oscillations with the same periods in the population of each electronic state. Propagation of wave packets indicates that IVER frequencies also dominate the fluctuations of the squared modulus of the autocorrelation function, |A(t)|^2, at energies not too high above the bottom of the conical intersection, but that this is no longer the case at higher energies. For example, for initial wave packets prepared by almost vertical excitation of the vibrational ground state of the ground electronic surface, the oscillations of |A(t)|^2 essentially reflect the detuning from 1:2 resonance between the frequency of the bend and that of the symmetric stretch in the excited electronic state. These theoretical results were used to discuss the possible origin of the low frequency oscillations which were recently observed in time domain experimental spectra of NO2.

physics.chem-ph↗
arXiv2007

1/f fluctuations of DNA temperature at thermal denaturation

We theoretically investigated the temperature fluctuations of DNA close to denaturation and observed a strong enhancement of these fluctuations at the critical temperature. Although in a much lower frequency range, such a sharp increase was also reported in the recent experimental work of Nagapriya et al [Phys. Rev. Lett. 96, 038102 (2006)]. We showed that there is instead no enhancement of temperature fluctuations when the dissipation coefficient in Langevin equations is assumed to be larger than a few tens of ps-1, and pointed out the possible role of the solvent in real experiments. We sought for a possible correlation between the growth of large bubbles and the enhancement of temperature fluctuations but found no direct evidence thereof. Finally, we showed that neither the enhancement of fluctuations nor the 1/f dependence are observed at the scale of a single base pair, while these properties show up when summing the contributions of a large number of base pairs. We therefore conclude that both effects result from collective motions that are facilitated by the divergence of the correlation length at denaturation.

physics.bio-ph↗