Four-states phase diagram of proteins

A four states phase diagram for protein folding as a function of temperature and solvent quality is derived from an improved 2-d lattice model taking into account the temperature dependence of the hydrophobic effect. The phase diagram exhibits native, globule and two coil-type regions. In agreement with experiment, the model reproduces the phase transitions indicative of both warm and cold denaturations. Finally, it predicts transitions between the two coil states and a critical point.Comment: 7 pages, 5 figures. Accepted for publication in Europhysics Letter

Inelastic O+H collisions and the OI 777nm solar centre-to-limb variation

The OI 777 nm triplet is a key diagnostic of oxygen abundances in the atmospheres of FGK-type stars; however it is sensitive to departures from local thermodynamic equilibrium (LTE). The accuracy of non-LTE line formation calculations has hitherto been limited by errors in the inelastic O+H collisional rate coefficients: several recent studies have used the so-called Drawin recipe, albeit with a correction factor $\mathrm{S_{H}}$ that is calibrated to the solar centre-to-limb variation of the triplet. We present a new model oxygen atom that incorporates inelastic O+H collisional rate coefficients using an asymptotic two-electron model based on linear combinations of atomic orbitals, combined with a free electron model, based on the impulse approximation. Using a 3D hydrodynamic stagger model solar atmosphere and 3D non-LTE line formation calculations, we demonstrate that this physically-motivated approach is able to reproduce the solar centre-to-limb variation of the triplet to 0.02 dex, without any calibration of the inelastic collisional rate coefficients or other free parameters. We infer $\log\epsilon_{\mathrm{O}}=8.69\pm0.03$ from the triplet alone, strengthening the case for a low solar oxygen abundance.Comment: 13 pages, 8 figures; published in Astronomy & Astrophysic

Dynamics of Triangulations

We study a few problems related to Markov processes of flipping triangulations of the sphere. We show that these processes are ergodic and mixing, but find a natural example which does not satisfy detailed balance. In this example, the expected distribution of the degrees of the nodes seems to follow the power law $d^{-4}$

Warm and Cold Denaturation in the Phase Diagram of a Protein Lattice Model

Studying the properties of the solvent around proteins, we propose a much more sophisticated model of solvation than temperature-independent pairwise interactions between monomers, as is used commonly in lattice representations. We applied our model of solvation to a 16-monomer chain constrained on a two-dimensional lattice. We compute a phase diagram function of the temperature and a solvent parameter which is related to the pH of the solution. It exhibits a native state in which the chain coalesces into a unique compact conformation as well as a denatured state. Under certain solvation conditions, both warm and cold denaturations occur between the native and the denatured states. A good agreement is found with the data obtained from calorimetric experiments, thereby validating the proposed model.Comment: 7 pages, 2 figure

New Abundances for Old Stars - Atomic Diffusion at Work in NGC 6397

A homogeneous spectroscopic analysis of unevolved and evolved stars in the metal-poor globular cluster NGC 6397 with FLAMES-UVES reveals systematic trends of stellar surface abundances that are likely caused by atomic diffusion. This finding helps to understand, among other issues, why the lithium abundances of old halo stars are significantly lower than the abundance found to be produced shortly after the Big Bang.Comment: 8 pages, 7 colour figures, 1 table; can also be downloaded via http://www.eso.org/messenger

Hierarchical pinning models, quadratic maps and quenched disorder

We consider a hierarchical model of polymer pinning in presence of quenched disorder, introduced by B. Derrida, V. Hakim and J. Vannimenius in 1992, which can be re-interpreted as an infinite dimensional dynamical system with random initial condition (the disorder). It is defined through a recurrence relation for the law of a random variable {R_n}_{n=1,2,...}, which in absence of disorder (i.e., when the initial condition is degenerate) reduces to a particular case of the well-known Logistic Map. The large-n limit of the sequence of random variables 2^{-n} log R_n, a non-random quantity which is naturally interpreted as a free energy, plays a central role in our analysis. The model depends on a parameter alpha>0, related to the geometry of the hierarchical lattice, and has a phase transition in the sense that the free energy is positive if the expectation of R_0 is larger than a certain threshold value, and it is zero otherwise. It was conjectured by Derrida et al. (1992) that disorder is relevant (respectively, irrelevant or marginally relevant) if 1/2<alpha<1 (respectively, alpha<1/2 or alpha=1/2), in the sense that an arbitrarily small amount of randomness in the initial condition modifies the critical point with respect to that of the pure (i.e., non-disordered) model if alpha is larger or equal to 1/2, but not if alpha is smaller than 1/2. Our main result is a proof of these conjectures for the case alpha different from 1/2. We emphasize that for alpha>1/2 we find the correct scaling form (for weak disorder) of the critical point shift.Comment: 26 pages, 2 figures. v3: Theorem 1.6 improved. To appear on Probab. Theory Rel. Field

Concentration inequalities for random fields via coupling

We present a new and simple approach to concentration inequalities for functions around their expectation with respect to non-product measures, i.e., for dependent random variables. Our method is based on coupling ideas and does not use information inequalities. When one has a uniform control on the coupling, this leads to exponential concentration inequalities. When such a uniform control is no more possible, this leads to polynomial or stretched-exponential concentration inequalities. Our abstract results apply to Gibbs random fields, in particular to the low-temperature Ising model which is a concrete example of non-uniformity of the coupling.Comment: New corrected version; 22 pages; 1 figure; New result added: stretched-exponential inequalit

The chemical composition of red giants in 47 Tucanae I: Fundamental parameters and chemical abundance patterns

Context: The study of chemical abundance patterns in globular clusters is of key importance to constrain the different candidates for intra-cluster pollution of light elements. Aims: We aim at deriving accurate abundances for a large range of elements in the globular cluster 47 Tucanae (NGC 104) to add new constraints to the pollution scenarios for this particular cluster, expanding the range of previously derived element abundances. Methods: Using tailored 1D LTE atmospheric models together with a combination of equivalent width measurements, LTE, and NLTE synthesis we derive stellar parameters and element abundances from high-resolution, high signal-to-noise spectra of 13 red giant stars near the tip of the RGB. Results: We derive abundances of a total 27 elements (O, Na, Mg, Al, Si, Ca, Sc, Ti, V, Cr, Mn, Fe, Co, Ni, Cu, Zn, Y, Zr, Mo, Ru, Ba, La, Ce, Pr, Nd, Eu, Dy). Departures from LTE were taken into account for Na, Al and Ba. We find a mean [Fe/H] = $-0.78\pm0.07$ and $[\alpha/{\rm Fe}]=0.34\pm0.03$ in good agreement with previous studies. The remaining elements show good agreement with the literature, but the inclusion of NLTE for Al has a significant impact on the behaviour of this key element. Conclusions: We confirm the presence of an Na-O anti-correlation in 47 Tucanae found by several other works. Our NLTE analysis of Al shifts the [Al/Fe] to lower values, indicating that this may be overestimated in earlier works. No evidence for an intrinsic variation is found in any of the remaining elements.Comment: 22 pages, 16 figures. Accepted for publication in A&