The radiating part of circular sources

An analysis is developed linking the form of the sound field from a circular source to the radial structure of the source, without recourse to far-field or other approximations. It is found that the information radiated into the field is limited, with the limit fixed by the wavenumber of source multiplied by the source radius (Helmholtz number). The acoustic field is found in terms of the elementary fields generated by a set of line sources whose form is given by Chebyshev polynomials of the second kind, and whose amplitude is found to be given by weighted integrals of the radial source term. The analysis is developed for tonal sources, such as rotors, and, for Helmholtz number less than two, for random disk sources. In this case, the analysis yields the cross-spectrum between two points in the acoustic field. The analysis is applied to the problems of tonal radiation, random source radiation as a model problem for jet noise, and to noise cancellation, as in active control of noise from rotors. It is found that the approach gives an accurate model for the radiation problem and explicitly identifies those parts of a source which radiate.Comment: Submitted to Journal of the Acoustical Society of Americ

Deviations from the mean field predictions for the phase behaviour of random copolymers melts

We investigate the phase behaviour of random copolymers melts via large scale Monte Carlo simulations. We observe macrophase separation into A and B--rich phases as predicted by mean field theory only for systems with a very large correlation lambda of blocks along the polymer chains, far away from the Lifshitz point. For smaller values of lambda, we find that a locally segregated, disordered microemulsion--like structure gradually forms as the temperature decreases. As we increase the number of blocks in the polymers, the region of macrophase separation further shrinks. The results of our Monte Carlo simulation are in agreement with a Ginzburg criterium, which suggests that mean field theory becomes worse as the number of blocks in polymers increases.Comment: 6 pages, 4 figures, Late

Time series irreversibility: a visibility graph approach

We propose a method to measure real-valued time series irreversibility which combines two differ- ent tools: the horizontal visibility algorithm and the Kullback-Leibler divergence. This method maps a time series to a directed network according to a geometric criterion. The degree of irreversibility of the series is then estimated by the Kullback-Leibler divergence (i.e. the distinguishability) between the in and out degree distributions of the associated graph. The method is computationally effi- cient, does not require any ad hoc symbolization process, and naturally takes into account multiple scales. We find that the method correctly distinguishes between reversible and irreversible station- ary time series, including analytical and numerical studies of its performance for: (i) reversible stochastic processes (uncorrelated and Gaussian linearly correlated), (ii) irreversible stochastic pro- cesses (a discrete flashing ratchet in an asymmetric potential), (iii) reversible (conservative) and irreversible (dissipative) chaotic maps, and (iv) dissipative chaotic maps in the presence of noise. Two alternative graph functionals, the degree and the degree-degree distributions, can be used as the Kullback-Leibler divergence argument. The former is simpler and more intuitive and can be used as a benchmark, but in the case of an irreversible process with null net current, the degree-degree distribution has to be considered to identifiy the irreversible nature of the series.Comment: submitted for publicatio

Protein folding using contact maps

We present the development of the idea to use dynamics in the space of contact maps as a computational approach to the protein folding problem. We first introduce two important technical ingredients, the reconstruction of a three dimensional conformation from a contact map and the Monte Carlo dynamics in contact map space. We then discuss two approximations to the free energy of the contact maps and a method to derive energy parameters based on perceptron learning. Finally we present results, first for predictions based on threading and then for energy minimization of crambin and of a set of 6 immunoglobulins. The main result is that we proved that the two simple approximations we studied for the free energy are not suitable for protein folding. Perspectives are discussed in the last section.Comment: 29 pages, 10 figure

Associations between cardiorespiratory fitness, physical activity and clustered cardiometabolic risk in children and adolescents: the HAPPY study

Clustering of cardiometabolic risk factors can occur during childhood and predisposes individuals to cardiometabolic disease. This study calculated clustered cardiometabolic risk in 100 children and adolescents aged 10-14 years (59 girls) and explored differences according to cardiorespiratory fitness (CRF) levels and time spent at different physical activity (PA) intensities. CRF was determined using a maximal cycle ergometer test, and PA was assessed using accelerometry. A cardiometabolic risk score was computed as the sum of the standardised scores for waist circumference, blood pressure, total cholesterol/high-density lipoprotein ratio, triglycerides and glucose. Differences in clustered cardiometabolic risk between fit and unfit participants, according to previously proposed health-related threshold values, and between tertiles for PA subcomponents were assessed using ANCOVA. Clustered risk was significantly lower (p < 0.001) in the fit group (mean 1.21 ± 3.42) compared to the unfit group (mean -0.74 ± 2.22), while no differences existed between tertiles for any subcomponent of PA. Conclusion These findings suggest that CRF may have an important cardioprotective role in children and adolescents and highlights the importance of promoting CRF in youth

An Analytical Approach to the Protein Designability Problem

We present an analytical method for determining the designability of protein structures. We apply our method to the case of two-dimensional lattice structures, and give a systematic solution for the spectrum of any structure. Using this spectrum, the designability of a structure can be estimated. We outline a heirarchy of structures, from most to least designable, and show that this heirarchy depends on the potential that is used.Comment: 16 pages 4 figure

Optimal General Matchings

Given a graph $G=(V,E)$ and for each vertex $v \in V$ a subset $B(v)$ of the set $\{0,1,\ldots, d_G(v)\}$, where $d_G(v)$ denotes the degree of vertex $v$ in the graph $G$, a $B$-factor of $G$ is any set $F \subseteq E$ such that $d_F(v) \in B(v)$ for each vertex $v$, where $d_F(v)$ denotes the number of edges of $F$ incident to $v$. The general factor problem asks the existence of a $B$-factor in a given graph. A set $B(v)$ is said to have a {\em gap of length} $p$ if there exists a natural number $k \in B(v)$ such that $k+1, \ldots, k+p \notin B(v)$ and $k+p+1 \in B(v)$. Without any restrictions the general factor problem is NP-complete. However, if no set $B(v)$ contains a gap of length greater than $1$, then the problem can be solved in polynomial time and Cornuejols \cite{Cor} presented an algorithm for finding a $B$-factor, if it exists. In this paper we consider a weighted version of the general factor problem, in which each edge has a nonnegative weight and we are interested in finding a $B$-factor of maximum (or minimum) weight. In particular, this version comprises the minimum/maximum cardinality variant of the general factor problem, where we want to find a $B$-factor having a minimum/maximum number of edges. We present an algorithm for the maximum/minimum weight $B$-factor for the case when no set $B(v)$ contains a gap of length greater than $1$. This also yields the first polynomial time algorithm for the maximum/minimum cardinality $B$-factor for this case

Nucleation phenomena in protein folding: The modulating role of protein sequence

For the vast majority of naturally occurring, small, single domain proteins folding is often described as a two-state process that lacks detectable intermediates. This observation has often been rationalized on the basis of a nucleation mechanism for protein folding whose basic premise is the idea that after completion of a specific set of contacts forming the so-called folding nucleus the native state is achieved promptly. Here we propose a methodology to identify folding nuclei in small lattice polymers and apply it to the study of protein molecules with chain length N=48. To investigate the extent to which protein topology is a robust determinant of the nucleation mechanism we compare the nucleation scenario of a native-centric model with that of a sequence specific model sharing the same native fold. To evaluate the impact of the sequence's finner details in the nucleation mechanism we consider the folding of two non- homologous sequences. We conclude that in a sequence-specific model the folding nucleus is, to some extent, formed by the most stable contacts in the protein and that the less stable linkages in the folding nucleus are solely determined by the fold's topology. We have also found that independently of protein sequence the folding nucleus performs the same `topological' function. This unifying feature of the nucleation mechanism results from the residues forming the folding nucleus being distributed along the protein chain in a similar and well-defined manner that is determined by the fold's topological features.Comment: 10 Figures. J. Physics: Condensed Matter (to appear

Critical temperature and density of spin-flips in the anisotropic random field Ising model

We present analytical results for the strongly anisotropic random field Ising model, consisting of weakly interacting spin chains. We combine the mean-field treatment of interchain interactions with an analytical calculation of the average chain free energy (``chain mean-field'' approach). The free energy is found using a mapping on a Brownian motion model. We calculate the order parameter and give expressions for the critical random magnetic field strength below which the ground state exhibits long range order and for the critical temperature as a function of the random magnetic field strength. In the limit of vanishing interchain interactions, we obtain corrections to the zero-temperature estimate by Imry and Ma [Phys. Rev. Lett. 35, 1399 (1975)] of the ground state density of domain walls (spin-flips) in the one-dimensional random field Ising model. One of the problems to which our model has direct relevance is the lattice dimerization in disordered quasi-one-dimensional Peierls materials, such as the conjugated polymer trans-polyacetylene.Comment: 28 pages, revtex, 4 postscript figures, to appear in Phys. Rev.

Geometric and Statistical Properties of the Mean-Field HP Model, the LS Model and Real Protein Sequences

Lattice models, for their coarse-grained nature, are best suited for the study of the ``designability problem'', the phenomenon in which most of the about 16,000 proteins of known structure have their native conformations concentrated in a relatively small number of about 500 topological classes of conformations. Here it is shown that on a lattice the most highly designable simulated protein structures are those that have the largest number of surface-core switchbacks. A combination of physical, mathematical and biological reasons that causes the phenomenon is given. By comparing the most foldable model peptides with protein sequences in the Protein Data Bank, it is shown that whereas different models may yield similar designabilities, predicted foldable peptides will simulate natural proteins only when the model incorporates the correct physics and biology, in this case if the main folding force arises from the differing hydrophobicity of the residues, but does not originate, say, from the steric hindrance effect caused by the differing sizes of the residues.Comment: 12 pages, 10 figure