Advances in experimental biology, coupled with advances in computational power, bring new challenges to the interdisciplinary field of computational biology. One such broad challenge lies in the reverse engineering of gene networks, and goes from determining the structure of static networks, to reconstructing the dynamics of interactions from time series data. Here, we focus our attention on the latter area, and in particular, on parameterizing a dynamic network of oriented interactions between genes. By basing the parameterizing approach on a known power-law relationship model between connected genes (S-system), we are able to account for non-linearity in the network, without compromising the ability to analyze network characteristics. In this article, we introduce the S-System Parameter Estimation Method (SPEM). SPEM, a freely available R software package (http://www.picb.ac.cn/ClinicalGenomicNTW/temp3.html), takes gene expression data in time series and returns the network of interactions as a set of differential equations. The methods, which are presented and tested here, are shown to provide accurate results not only on synthetic data, but more importantly on real and therefore noisy by nature, biological data. In summary, SPEM shows high sensitivity and positive predicted values, as well as free availability and expansibility (because based on open source software). We expect these characteristics to make it a useful and broadly applicable software in the challenging reconstruction of dynamic gene networks.
Tiribocchi A
;
Gonnella G
;
Marenduzzo D
;
Orlandini E
;
Salvadore F
Blue phases are liquid crystals made up by networks of defects, or disclination lines. While existing phase diagrams show a striking variety of competing metastable topologies for these networks, very little is known as to how to kinetically reach a target structure, or how to switch from one to the other, which is of paramount importance for devices. We theoretically identify two confined blue phase I systems in which by applying an appropriate series of electric field it is possible to select one of two bistable defect patterns. Our results may be used to realize new generation and fast switching energy-saving bistable devices in ultrathin surface treated blue phase I wafers.
Blue phase liquid crystals
Bistable devices
Lattice Boltzmann simulations
Blue phases are networks of disclination lines, which occur in cholesteric liquid crystals near the transition to the isotropic phase. They have recently been used for the new generation of fast switching liquid crystal displays. Here we study numerically the steady states and switching hydrodynamics of blue phase I (BPI) and blue phase II (BPII) cells subjected to an electric field. When the field is on, there are three regimes: for very weak fields (and strong anchoring at the boundaries) the blue phases are almost unaffected, for intermediate fields the disclinations twist (for BPI) and unzip (for BPII), whereas for very large voltages the network dissolves in the bulk of the cell. Interestingly, we find that a BPII cell can recover its original structure when the field is switched off, whereas a BPI cell is found to be trapped more easily into metastable configurations. The kinetic pathways followed during switching on and off entails dramatic reorganisation of the discli nation networks. We also discuss the effect of changing the director field anchoring at the boundary planes and of varying the direction of the applied field.
Blue phase liquid crystals
Lattice Boltzmann simulations
We are concerned with the discretization of optimal control problems when a Runge-Kutta scheme is selected for the related Hamiltonian system. It is known that Lagrangian's first order conditions on the discrete model, require a symplectic partitioned Runge-Kutta scheme for state-costate equations. In the present paper this result is extended to growth models, widely used in Economics studies, where the system is described by a current Hamiltonian. We prove that a correct numerical treatment of the state-current costate system needs Lawson exponential schemes for the costate approximation. In the numerical tests a shooting strategy is employed in order to verify the accuracy, up to the fourth order, of the innovative procedure we propose.
Modification of turbulence in Rayleigh-Benard convection by phase change
Schmidt LE
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Oresta P
;
Toschi F
;
Verzicco R
;
Lohse D
;
Prosperetti A
Heavy or light particles introduced into a liquid trigger motion due to their buoyancy, with the potential to drive flow to a turbulent state. In the case of vapor bubbles present in a liquid near its boiling point, thermal coupling between the liquid and vapor can moderate this additional motion by reducing temperature gradients in the liquid. Whether the destabilizing mechanical feedback or stabilizing thermal feedback will dominate the system response depends on the number of bubbles present and the properties of the phase change. Here we study thermal convection with phase change in a cylindrical Rayleigh-Benard cell to examine this competition. Using the Reynolds number of the flow as a signature of turbulence and the intensity of the flow, we show that in general the rising vapor bubbles destabilize the system and lead to higher velocities. The exception is a limited regime corresponding to phase change with a high latent heat of vaporization (corresponding to low Jakob number), where the vapor bubbles can eliminate the convective flow by smoothing temperature differences of the fluid.
Clustering is one of the most important unsupervised learning problems and it consists of finding a common
structure in a collection of unlabeled data. However, due to the ill-posed nature of the problem, different
runs of the same clustering algorithm applied to the same data-set usually produce different
solutions. In this scenario choosing a single solution is quite arbitrary. On the other hand, in many applications
the problem of multiple solutions becomes intractable, hence it is often more desirable to provide
a limited group of ''good'' clusterings rather than a single solution. In the present paper we propose the
least squares consensus clustering. This technique allows to extrapolate a small number of different clustering
solutions from an initial (large) ensemble obtained by applying any clustering algorithm to a given
data-set. We also define a measure of quality and present a graphical visualization of each consensus
clustering to make immediately interpretable the strength of the consensus. We have carried out several
numerical experiments both on synthetic and real data-sets to illustrate the proposed methodology.
Maximum occurrence analysis of protein conformations for different distributions of paramagnetic metal ions within flexible two-domain proteins
Luchinat, C.
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Nagulapalli, M.
;
Parigi, G.
;
Sgheri, L.
: Multidomain proteins are composed of rigid domains connected by (flexible) linkers. Therefore, the domains may experience a large degree of reciprocal reorientation. Pseudocontact shifts and residual dipolar couplings arising from one or more paramagnetic metals successively placed in a single metal binding site in the protein can be used as restraints to assess the degree of mobility of the different domains. They can be used to determine the maximum occurrence (MO) of each possible protein conformation, i.e. the maximum weight that such conformations can have independently of the real structural ensemble, in agreement with the provided restraints. In the case of two-domain proteins, the metal ions can be placed all in the same domain, or distributed between the two domains. It has been demonstrated that the quantity of independent information for the characterization of the system is larger when all metals are bound in the same domain. At the same time, it has been shown that there are practical advantages in placing the metals in different domains. Here, it is shown that distributing the metals between the domains provides a tool for defining a coefficient of compatibility among the restraints obtained from different metals, without a significant decrease of the capability of the MO values to discriminate among conformations with different weights.
For Ω R 2 a bounded open set with C 1 boundary, we study the regularity of the variational solution v ε W 1,2 0 (Ω) to the quasilinear elliptic equation of Leray-Lions -divA(x;δv) = f when f belongs to the Zygmund space L(log L) δ(Ω), 1/2 ≤ δ δ 1. We prove that |δv| belongs to the Lorentz space L 2,1/δ(Ω).
Elliptic equations
Gradient regularity
Grand lebesgue spaces
Zygmund spaces
Spatial and velocity statistics of heavy point-like particles in incompressible, homogeneous, and isotropic three-dimensional turbulence is studied by means of direct numerical simulations at two values of the Taylor-scale Reynolds number Re-lambda similar to 200 and Re-lambda similar to 400, corresponding to resolutions of 512(3) and 2048(3) grid points, respectively. Particles Stokes number values range from St approximate to 0.2 to 70. Stationary small-scale particle distribution is shown to display a singular -multifractal- measure, characterized by a set of generalized fractal dimensions with a strong sensitivity on the Stokes number and a possible, small Reynolds number dependency. Velocity increments between two inertial particles depend on the relative weight between smooth events - where particle velocity is approximately the same of the fluid velocity-, and caustic contributions - when two close particles have very different velocities. The latter events lead to a non-differentiable small-scale behaviour for the relative velocity. The relative weight of these two contributions changes at varying the importance of inertia. We show that moments of the velocity difference display a quasi bi-fractal-behavior and that the scaling properties of velocity increments for not too small Stokes number are in good agreement with a recent theoretical prediction made by K. Gustavsson and B. Mehlig arXiv:1012.1789v1 [physics.fludyn], connecting the saturation of velocity scaling exponents with the fractal dimension of particle clustering.
HEAVY-PARTICLES
ISOTROPIC TURBULENCE
PREFERENTIAL CONCENTRATION
INTERMITTENT DISTRIBUTION
ACCELERATION STATISTICS