Computational study of the hydrogen peroxide scavenging mechanism of allyl methyl disulfide,an antioxidant compound from garlic

Molecular Diversity - Although many sulfur containing garlic compounds present antioxidant activity, little is known about molecular mechanisms through which these compounds react with reactive...     

Stereoselective Synthesis of β-Hydroxy- and β-Ethoxy-δ-lactones: Model Structures for Compounds Isolated from Otoba parvifolia

Abstract: In this paper we describe a very short stereoselective synthesis of the β-ethoxylactone 13, a model structure for compounds isolated from Otoba parvifolia. The method, which also produces β-hydroxy-esters and β-hydroxy-lactones, is based on a chemo- and stereoselective Reformatsky reaction.     

Null Screen Isoparametric Hypersurfaces in Lorentzian Space Forms

In this paper, we develop the notion of screen isoparametric hypersurface for null hypersurfaces of Robertson–Walker spacetimes. Using this formalism we derive Cartan identities for the screen principal curvatures of null screen isoparametric hypersurfaces in Lorentzian space forms and provide a local characterization of such hypersurfaces.     

Speeding up MCMC by Delayed Acceptance and Data Subsampling

The complexity of the Metropolis–Hastings (MH) algorithm arises from the requirement of a likelihood evaluation for the full dataset in each iteration. One solution has been proposed to speed up the algorithm by a delayed acceptance approach where the acceptance decision proceeds in two stages. In the first stage, an estimate of the likelihood based on a random subsample determines if it is likely that the draw will be accepted and, if so, the second stage uses the full data likelihood to decide upon final acceptance. Evaluating the full data likelihood is thus avoided for draws that are unlikely to be accepted. We propose a more precise likelihood estimator that incorporates auxiliary information about the full data likelihood while only operating on a sparse set of the data. We prove that the resulting delayed acceptance MH is more efficient. The caveat of this approach is that the full dataset needs to be evaluated in the second stage. We therefore propose to substitute this evaluation by an estimate and construct a state-dependent approximation thereof to use in the first stage. This results in an algorithm that (i) can use a smaller subsample m by leveraging on recent advances in Pseudo-Marginal MH (PMMH) and (ii) is provably within O(m^{? 2}) of the true posterior.     

Some properties of k-Delaunay and k-Gabriel graphs

We consider two classes of higher order proximity graphs defined on a set of points in the plane, namely, the k-Delaunay graph and the k-Gabriel graph. We give bounds on the following combinatorial and geometric properties of these graphs: spanning ratio, diameter, connectivity, chromatic number, and minimum number of layers necessary to partition the edges of the graphs so that no two edges of the same layer cross.     

Measuring the small-scale power spectrum of cosmic density fluctuations through 21 cm tomography prior to the epoch of structure formation

The thermal evolution of the cosmic gas decoupled from that of the cosmic microwave background (CMB) at a redshift z approximately 200. Afterwards and before the first stars had formed, the cosmic neutral hydrogen absorbed the CMB flux at its resonant 21 cm spin-flip transition. We calculate the evolution of the spin temperature for this transition and the resulting anisotropies that are imprinted on the CMB sky due to linear density fluctuations during this epoch. These anisotropies, at an observed wavelength of 10.56[(1+z)/50] m, contain an amount of information that is orders of magnitude larger than any other cosmological probe.     

ID29: a high‐intensity highly automated ESRF beamline for macromolecular crystallography experiments exploiting anomalous scattering

ID29 is an ESRF undulator beamline with a routinely accessible energy range of between 20.0 keV and 6.0 keV (λ = 0.62 Å to 2.07 Å) dedicated to the use of anomalous dispersion techniques in macromolecular crystallography. Since the beamline was first commissioned in 2001, ID29 has, in order to provide an improved service to both its academic and proprietary users, been the subject of almost continuous upgrade and refurbishment. It is now also the home to the ESRF Cryobench facility, ID29S. Here, the current status of the beamline is described and plans for its future are briefly outlined.