Jastrow correlation factor for periodic systems

We propose a Jastrow factor for electron-electron correlations that interpolates between the radial symmetry of the Coulomb interaction at short inter-particle distance and the space-group symmetry of the simulation cell at large separation. The proposed Jastrow factor captures comparable levels of the correlation energy to current formalisms, is 40% quicker to evaluate, and offers benefits in ease of use, as we demonstrate in quantum Monte Carlo simulations.Engineering and Physical Sciences Research Council [Grant ID: EP/J017639/1], Gonville & Caius College, Royal SocietyThis is the author accepted manuscript. The final version is available from the American Physical Society via http://dx.doi.org/10.1103/PhysRevB.94.03515

Descriptors for Pentane-2,4-dione and Its Derivatives

We have used equations for partition coefficients of compounds from water and the gas phase to various solvents to obtain descriptors for pentane-2,4-dione and 21 of its derivatives. These descriptors can then be used to estimate further partition coefficients into a wide variety of solvents. The descriptors also yield information about the properties of pentane-2,4-dione and its derivatives. Pentane-2,4-dione and its alkyl derivatives are quite polar, with substantial hydrogen bond basicity but with no hydrogen bond acidity. In contrast 1,1,1-trifluoropentane-2,4-dione and hexafluoropentan-2,4-dione have significant hydrogen bond acidities

On the breaking of collinear factorization in QCD

We investigate the breakdown of collinear factorization for non-inclusive observables in hadron-hadron collisions. For pure QCD processes, factorization is violated at the three-loop level and it has a structure identical to that encountered previously in the case of super-leading logarithms. In particular, it is driven by the non-commutation of Coulomb/Glauber gluon exchanges with other soft exchanges. Beyond QCD, factorization may be violated at the two-loop level provided that the hard subprocess contains matrix element contributions with phase differences between different colour topologies.Comment: Version 2: minor improvements for journal publicatio

Is There a Causal Association between Genotoxicity and the Imposex Effect?

There is a growing body of evidence that indicates common environmental pollutants are capable of disrupting reproductive and developmental processes by interfering with the actions of endogenous hormones. Many reports of endocrine disruption describe changes in the normal development of organs and tissues that are consistent with genetic damage, and recent studies confirm that many chemicals classified to have hormone-modulating effects also possess carcinogenic and mutagenic potential. To date, however, there have been no conclusive examples linking genetic damage with perturbation of endocrine function and adverse effects in vivo. Here, we provide the first evidence of DNA damage associated with the development of imposex (the masculinization of female gastropods considered to be the result of alterations to endocrine-mediated pathways) in the dog-whelk Nucella lapillus. Animals (n = 257) that displayed various stages of tributyltin (TBT)-induced imposex were collected from sites in southwest England, and their imposex status was determined by physical examination. Linear regression analysis revealed a very strong relationship (correlation coefficient of 0.935, p < 0.0001) between the degree of imposex and the extent of DNA damage (micronucleus formation) in hemocytes. Moreover, histological examination of a larger number of dog-whelks collected from sites throughout Europe confirmed the presence of hyperplastic growths, primarily on the vas deferens and penis in both TBT-exposed male snails and in females that exhibited imposex. A strong association was found between TBT body burden and the prevalence of abnormal growths, thereby providing compelling evidence to support the hypothesis that environmental chemicals that affect reproductive processes do so partly through DNA damage pathways

An Observation on the Effect of Semi-Elemental Oral Nutritional Supplements on the Reduction of Small Bowel Ostomy Output

Semi-elemental oral nutritional supplements are also referred to the oligomeric, hydrolysed or peptide formula, the nitrogen source of the formulas derived from hydrolyzed oligopeptide of shorter lengths such as the dipeptides and tripeptides. The ingredient of casein and lactaalbumin hydrolysates in this formula are believed to be capable of stimulating the jejunal absorption of water and electrolytes. The postulated stimulation of improves absorption increased our curiosity on its effect on those patient with high output ostomy. We understand that this formula is more costly compared to the other polymeric formula available in the market. We would like to share an observation of two ostomies output that are managed conservatively along with the supplementation of a semi-elemental formula. We retrospectively review the case notes of two patients with small bowel ostomies and graphs were plotted to demonstrate the relationship between the output and the intake of the semi-elemental formula. We observed an interesting pattern of the ostomy output in relationship to intake volume. The ostomy output decreases as the patients increase the intake of the semi-elemental formula. From our observation, we concluded that semi-elemental formula improved clinical nutrition outcome and also quality of life in terms of stoma output reduction, making the stoma care more manageable. However, we hope that through our observation case studies, we would encourage more researchers to conduct a larger prospective and clinical study to explore the true clinical effects and also cost-effectiveness of this formula

Walk on the wild side: estimating the global magnitude of visits to protected areas.

How often do people visit the world's protected areas (PAs)? Despite PAs covering one-eighth of the land and being a major focus of nature-based recreation and tourism, we don't know. To address this, we compiled a globally-representative database of visits to PAs and built region-specific models predicting visit rates from PA size, local population size, remoteness, natural attractiveness, and national income. Applying these models to all but the very smallest of the world's terrestrial PAs suggests that together they receive roughly 8 billion (8 x 109) visits/y-of which more than 80% are in Europe and North America. Linking our region-specific visit estimates to valuation studies indicates that these visits generate approximately US $600 billion/y in direct in-country expenditure and US$250 billion/y in consumer surplus. These figures dwarf current, typically inadequate spending on conserving PAs. Thus, even without considering the many other ecosystem services that PAs provide to people, our findings underscore calls for greatly increased investment in their conservation.This study was supported by The Natural Capital Project (http://www.naturalcapitalproject.org/). The funders had no role in study design, data collection and analysis, decision to publish, or preparation of the manuscript.This is the final published version. It first appeared at http://journals.plos.org/plosbiology/article?id=10.1371/journal.pbio.1002074

Cell-Cycle-Based Strategies to Drive Myocardial Repair

Cardiomyocytes exhibit robust proliferative activity during development. After birth, cardiomyocyte proliferation is markedly reduced. Consequently, regenerative growth in the postnatal heart via cardiomyocyte proliferation (and, by inference, proliferation of stem-cell-derived cardiomyocytes) is limited and often insufficient to affect repair following injury. Here, we review studies wherein cardiomyocyte cell cycle proliferation was induced via targeted expression of cyclin D2 in postnatal hearts. Cyclin D2 expression resulted in a greater than 500-fold increase in cell cycle activity in transgenic mice as compared to their nontransgenic siblings. Induced cell cycle activity resulted in infarct regression and concomitant improvement in cardiac hemodynamics following coronary artery occlusion. These studies support the notion that cell-cycle-based strategies can be exploited to drive myocardial repair following injury

In Vivo Time- Resolved Microtomography Reveals the Mechanics of the Blowfly Flight Motor

Dipteran flies are amongst the smallest and most agile of flying animals. Their wings are driven indirectly by large power muscles, which cause cyclical deformations of the thorax that are amplified through the intricate wing hinge. Asymmetric flight manoeuvres are controlled by 13 pairs of steering muscles acting directly on the wing articulations. Collectively the steering muscles account for <3% of total flight muscle mass, raising the question of how they can modulate the vastly greater output of the power muscles during manoeuvres. Here we present the results of a synchrotron-based study performing micrometre-resolution, time-resolved microtomography on the 145 Hz wingbeat of blowflies. These data represent the first four-dimensional visualizations of an organism's internal movements on sub-millisecond and micrometre scales. This technique allows us to visualize and measure the three-dimensional movements of five of the largest steering muscles, and to place these in the context of the deforming thoracic mechanism that the muscles actuate. Our visualizations show that the steering muscles operate through a diverse range of nonlinear mechanisms, revealing several unexpected features that could not have been identified using any other technique. The tendons of some steering muscles buckle on every wingbeat to accommodate high amplitude movements of the wing hinge. Other steering muscles absorb kinetic energy from an oscillating control linkage, which rotates at low wingbeat amplitude but translates at high wingbeat amplitude. Kinetic energy is distributed differently in these two modes of oscillation, which may play a role in asymmetric power management during flight control. Structural flexibility is known to be important to the aerodynamic efficiency of insect wings, and to the function of their indirect power muscles. We show that it is integral also to the operation of the steering muscles, and so to the functional flexibility of the insect flight motor

Factors contributing to the temperature beneath plaster or fiberglass cast material

<p>Abstract</p> <p>Background</p> <p>Most cast materials mature and harden via an exothermic reaction. Although rare, thermal injuries secondary to casting can occur. The purpose of this study was to evaluate factors that contribute to the elevated temperature beneath a cast and, more specifically, evaluate the differences of modern casting materials including fiberglass and prefabricated splints.</p> <p>Methods</p> <p>The temperature beneath various types (plaster, fiberglass, and fiberglass splints), brands, and thickness of cast material were measured after they were applied over thermometer which was on the surface of a single diameter and thickness PVC tube. A single layer of cotton stockinette with variable layers and types of cast padding were placed prior to application of the cast. Serial temperature measurements were made as the cast matured and reached peak temperature. Time to peak, duration of peak, and peak temperature were noted. Additional tests included varying the dip water temperature and assessing external insulating factors. Ambient temperature, ambient humidity and dip water freshness were controlled.</p> <p>Results</p> <p>Outcomes revealed that material type, cast thickness, and dip water temperature played key roles regarding the temperature beneath the cast. Faster setting plasters achieved peak temperature quicker and at a higher level than slower setting plasters. Thicker fiberglass and plaster casts led to greater peak temperature levels. Likewise increasing dip-water temperature led to elevated temperatures. The thickness and type of cast padding had less of an effect for all materials. With a definition of thermal injury risk of skin injury being greater than 49 degrees Celsius, we found that thick casts of extra fast setting plaster consistently approached dangerous levels (greater than 49 degrees for an extended period). Indeed a cast of extra-fast setting plaster, 20 layers thick, placed on a pillow during maturation maintained temperatures over 50 degrees of Celsius for over 20 minutes.</p> <p>Conclusion</p> <p>Clinicians should be cautious when applying thick casts with warm dip water. Fast setting plasters have increased risk of thermal injury while brand does not appear to play a significant role. Prefabricated fiberglass splints appear to be safer than circumferential casts. The greatest risk of thermal injury occurs when thick casts are allowed to mature while resting on pillow.</p

Partition of neutral molecules and ions from water to o-nitrophenyl octyl ether and of neutral molecules from the gas phase to o-nitrophenyl octyl ether

YesWe have set out an equation for partition of 87 neutral molecules from water to o-nitrophenyl octyl ether, NPOE, an equation for partition of the 87 neutral molecules and 21 ionic species from water to NPOE, and an equation for partition of 87 neutral molecules from the gas phase to NPOE. Comparison with equations for partition into other solvents shows that, as regards partition of neutral (nonelectrolyte) compounds, NPOE would be a good model for 1,2-dichloroethane and for nitrobenzene. In terms of partition of ions and ionic species, NPOE is quite similar to 1,2-dichloroethane and not far away from other aprotic solvents such as nitrobenzene