Optimized intermolecular potential for nitriles based on Anisotropic United Atoms model

An extension of the Anisotropic United Atoms intermolecular potential model is proposed for nitriles. The electrostatic part of the intermolecular potential is calculated using atomic charges obtained by a simple Mulliken population analysis. The repulsion-dispersion interaction parameters for methyl and methylene groups are taken from transferable AUA4 literature parameters [Ungerer et al., J. Chem. Phys., 2000, 112, 5499]. Non-bonding Lennard-Jones intermolecular potential parameters are regressed for the carbon and nitrogen atoms of the nitrile group (–C≡N) from experimental vapor-liquid equilibrium data of acetonitrile. Gibbs Ensemble Monte Carlo simulations and experimental data agreement is very good for acetonitrile, and better than previous molecular potential proposed by Hloucha et al. [J. Chem. Phys., 2000, 113, 5401]. The transferability of the resulting potential is then successfully tested, without any further readjustment, to predict vapor-liquid phase equilibrium of propionitrile and n-butyronitrile

How and why DNA barcodes underestimate the diversity of microbial eukaryotes

Background: Because many picoplanktonic eukaryotic species cannot currently be maintained in culture, direct sequencing of PCR-amplified 18S ribosomal gene DNA fragments from filtered sea-water has been successfully used to investigate the astounding diversity of these organisms. The recognition of many novel planktonic organisms is thus based solely on their 18S rDNA sequence. However, a species delimited by its 18S rDNA sequence might contain many cryptic species, which are highly differentiated in their protein coding sequences. Principal Findings: Here, we investigate the issue of species identification from one gene to the whole genome sequence. Using 52 whole genome DNA sequences, we estimated the global genetic divergence in protein coding genes between organisms from different lineages and compared this to their ribosomal gene sequence divergences. We show that this relationship between proteome divergence and 18S divergence is lineage dependant. Unicellular lineages have especially low 18S divergences relative to their protein sequence divergences, suggesting that 18S ribosomal genes are too conservative to assess planktonic eukaryotic diversity. We provide an explanation for this lineage dependency, which suggests that most species with large effective population sizes will show far less divergence in 18S than protein coding sequences. Conclusions: There is therefore a trade-off between using genes that are easy to amplify in all species, but which by their nature are highly conserved and underestimate the true number of species, and using genes that give a better description of the number of species, but which are more difficult to amplify. We have shown that this trade-off differs between unicellular and multicellular organisms as a likely consequence of differences in effective population sizes. We anticipate that biodiversity of microbial eukaryotic species is underestimated and that numerous ''cryptic species'' will become discernable with the future acquisition of genomic and metagenomic sequences

Nuclear pore assembly proceeds by an inside-out extrusion of the nuclear envelope

The nuclear pore complex (NPC) mediates nucleocytoplasmic transport through the nuclear envelope. How the NPC assembles into this double membrane boundary has remained enigmatic. Here, we captured temporally staged assembly intermediates by correlating live cell imaging with high-resolution electron tomography and super-resolution microscopy. Intermediates were dome-shaped evaginations of the inner nuclear membrane (INM), that grew in diameter and depth until they fused with the flat outer nuclear membrane. Live and super-resolved fluorescence microscopy revealed the molecular maturation of the intermediates, which initially contained the nuclear and cytoplasmic ring component Nup107, and only later the cytoplasmic filament component Nup358. EM particle averaging showed that the evagination base was surrounded by an 8-fold rotationally symmetric ring structure from the beginning and that a growing mushroomshaped density was continuously associated with the deforming membrane. Quantitative structural analysis revealed that interphase NPC assembly proceeds by an asymmetric inside-out extrusion of the INM

Rindler Particles and Classical Radiation

We describe the quantum and classical radiation by a uniformly accelerating point source in terms of the elementary processes of absorption and emission of Rindler scalar photons of the Fulling-Davies-Unruh bath observed by a co-accelerating observer.To this end we compute the emission rate by a DeWitt detector of a Minkowski scalar particle with defined transverse momentum per unit of proper time of the source and we show that it corresponds to the induced absorption or spontaneous and induced emission of Rindler photons from the thermal bath. We then take what could be called the inert limit of the DeWitt detector by considering the limit of zero gap energy. As suggested by DeWitt, we identify in this limit the detector with a classical point source and verify the consistency of our computation with the classical result. Finally, we study the behavior of the emission rate in D space-time dimensions in connection with the so called apparent statistics inversion.Comment: 8 pages, 2 figure

Statistical Signatures of Photon Localization

The realization that electron localization in disordered systems (Anderson localization) is ultimately a wave phenomenon has led to the suggestion that photons could be similarly localized by disorder. This conjecture attracted wide interest because the differences between photons and electrons - in their interactions, spin statistics, and methods of injection and detection - may open a new realm of optical and microwave phenomena, and allow a detailed study of the Anderson localization transition undisturbed by the Coulomb interaction. To date, claims of three-dimensional photon localization have been based on observations of the exponential decay of the electromagnetic wave as it propagates through the disordered medium. But these reports have come under close scrutiny because of the possibility that the decay observed may be due to residual absorption, and because absorption itself may suppress localization. Here we show that the extent of photon localization can be determined by a different approach - measurement of the relative size of fluctuations of certain transmission quantities. The variance of relative fluctuations accurately reflects the extent of localization, even in the presence of absorption. Using this approach, we demonstrate photon localization in both weakly and strongly scattering quasi-one-dimensional dielectric samples and in periodic metallic wire meshes containing metallic scatterers, while ruling it out in three-dimensional mixtures of aluminum spheres.Comment: 5 pages, including 4 figure

Leading-effect vs. Risk-taking in Dynamic Tournaments: Evidence from a Real-life Randomized Experiment

Two 'order effects' may emerge in dynamic tournaments with information feedback. First, participants adjust effort across stages, which could advantage the leading participant who faces a larger 'effective prize' after an initial victory (leading-effect). Second, participants lagging behind may increase risk at the final stage as they have 'nothing to lose' (risk-taking). We use a randomized natural experiment in professional two-game soccer tournaments where the treatment (order of a stage-specific advantage) and team characteristics, e.g. ability, are independent. We develop an identification strategy to test for leading-effects controlling for risk-taking. We find no evidence of leading-effects and negligible risk-taking effects

Functional limit theorems for random regular graphs

Consider d uniformly random permutation matrices on n labels. Consider the sum of these matrices along with their transposes. The total can be interpreted as the adjacency matrix of a random regular graph of degree 2d on n vertices. We consider limit theorems for various combinatorial and analytical properties of this graph (or the matrix) as n grows to infinity, either when d is kept fixed or grows slowly with n. In a suitable weak convergence framework, we prove that the (finite but growing in length) sequences of the number of short cycles and of cyclically non-backtracking walks converge to distributional limits. We estimate the total variation distance from the limit using Stein's method. As an application of these results we derive limits of linear functionals of the eigenvalues of the adjacency matrix. A key step in this latter derivation is an extension of the Kahn-Szemer\'edi argument for estimating the second largest eigenvalue for all values of d and n.Comment: Added Remark 27. 39 pages. To appear in Probability Theory and Related Field

Delivering at Home or in a Health Facility? Health-Seeking Behaviour of Women and the Role of Traditional birth attendants in Tanzania.

Traditional birth attendants retain an important role in reproductive and maternal health in Tanzania. The Tanzanian Government promotes TBAs in order to provide maternal and neonatal health counselling and initiating timely referral, however, their role officially does not include delivery attendance. Yet, experience illustrates that most TBAs still often handle complicated deliveries. Therefore, the objectives of this research were to describe (1) women's health-seeking behaviour and experiences regarding their use of antenatal (ANC) and postnatal care (PNC); (2) their rationale behind the choice of place and delivery; and to learn (3) about the use of traditional practices and resources applied by traditional birth attendants (TBAs) and how they can be linked to the bio-medical health system. Qualitative and quantitative interviews were conducted with over 270 individuals in Masasi District, Mtwara Region and Ilala Municipality, Dar es Salaam, Tanzania. The results from the urban site show that significant achievements have been made in terms of promoting pregnancy- and delivery-related services through skilled health workers. Pregnant women have a high level of awareness and clearly prefer to deliver at a health facility. The scenario is different in the rural site (Masasi District), where an adequately trained health workforce and well-equipped health facilities are not yet a reality, resulting in home deliveries with the assistance of either a TBA or a relative. Instead of focusing on the traditional sector, it is argued that more attention should be paid towards (1) improving access to as well as strengthening the health system to guarantee delivery by skilled health personnel; and (2) bridging the gaps between communities and the formal health sector through community-based counselling and health education, which is provided by well-trained and supervised village health workers who inform villagers about promotive and preventive health services, including maternal and neonatal health

An eclipsing binary distance to the Large Magellanic Cloud accurate to 2 per cent

In the era of precision cosmology it is essential to determine the Hubble Constant with an accuracy of 3% or better. Currently, its uncertainty is dominated by the uncertainty in the distance to the Large Magellanic Cloud (LMC) which as the second nearest galaxy serves as the best anchor point of the cosmic distance scale. Observations of eclipsing binaries offer a unique opportunity to precisely and accurately measure stellar parameters and distances. The eclipsing binary method was previously applied to the LMC but the accuracy of the distance results was hampered by the need to model the bright, early-type systems used in these studies. Here, we present distance determinations to eight long-period, late- type eclipsing systems in the LMC composed of cool giant stars. For such systems we can accurately measure both the linear and angular sizes of their components and avoid the most important problems related to the hot early-type systems. Our LMC distance derived from these systems is demonstrably accurate to 2.2 % (49.97 +/- 0.19 (statistical) +/- 1.11 (systematic) kpc) providing a firm base for a 3 % determination of the Hubble Constant, with prospects for improvement to 2 % in the future.Comment: 34 pages, 5 figures, 13 tables, published in the Nature, a part of our data comes from new unpublished OGLE-IV photometric dat