Interplay of local hydrogen-bonding and long-ranged dipolar forces in simulations of confined water

Spherical truncations of Coulomb interactions in standard models for water permit efficient molecular simulations and can give remarkably accurate results for the structure of the uniform liquid. However truncations are known to produce significant errors in nonuniform systems, particularly for electrostatic properties. Local molecular field (LMF) theory corrects such truncations by use of an effective or restructured electrostatic potential that accounts for effects of the remaining long-ranged interactions through a density-weighted mean field average and satisfies a modified Poisson's equation defined with a Gaussian-smoothed charge density. We apply LMF theory to three simple molecular systems that exhibit different aspects of the failure of a naive application of spherical truncations -- water confined between hydrophobic walls, water confined between atomically-corrugated hydrophilic walls, and water confined between hydrophobic walls with an applied electric field. Spherical truncations of 1/r fail spectacularly for the final system in particular, and LMF theory corrects the failings for all three. Further, LMF theory provides a more intuitive way to understand the balance between local hydrogen bonding and longer-ranged electrostatics in molecular simulations involving water.Comment: Submitted to PNA

Local molecular field theory for the treatment of electrostatics

We examine in detail the theoretical underpinnings of previous successful applications of local molecular field (LMF) theory to charged systems. LMF theory generally accounts for the averaged effects of long-ranged components of the intermolecular interactions by using an effective or restructured external field. The derivation starts from the exact Yvon-Born-Green hierarchy and shows that the approximation can be very accurate when the interactions averaged over are slowly varying at characteristic nearest-neighbor distances. Application of LMF theory to Coulomb interactions alone allows for great simplifications of the governing equations. LMF theory then reduces to a single equation for a restructured electrostatic potential that satisfies Poisson's equation defined with a smoothed charge density. Because of this charge smoothing by a Gaussian of width sigma, this equation may be solved more simply than the detailed simulation geometry might suggest. Proper choice of the smoothing length sigma plays a major role in ensuring the accuracy of this approximation. We examine the results of a basic confinement of water between corrugated wall and justify the simple LMF equation used in a previous publication. We further generalize these results to confinements that include fixed charges in order to demonstrate the broader impact of charge smoothing by sigma. The slowly-varying part of the restructured electrostatic potential will be more symmetric than the local details of confinements.Comment: To be published in J Phys-Cond Matt; small misprint corrected in Eq. (12) in V

Prey body size mediates the predation risk associated with being "odd"

Despite selection pressures on prey animals to maintain phenotypically homogeneous groups, variation in phenotype within animal groups is commonly observed. Although many prey animals preferentially associate with size-matched individuals, a lack of preference or a preference for nonmatching group mates is also commonly observed. We suggest that the assortative response to predation risk may be mediated by body size because larger bodied prey may be at greater risk of predation than smaller bodied prey when in a mixed group due to their greater potential profitability. We test this idea by observing attacks by three-spine sticklebacks Gasterosteus aculeatus on mixed groups of large and small Daphnia magna prey. We find that smaller Daphnia are at greatest risk when they form the majority of the group, whereas larger Daphnia are at the greatest predation risk when they form the minority. Thus, we predict that both large and small prey should benefit by association with large prey, generating a potential conflict over group membership that may lead to the mixed phenotype groups we observe in nature

Stable One-Dimensional Integral Representations of One-Loop N-Point Functions in the General Massive Case: I - Three Point Functions

In this article we provide representations for the one-loop three point functions in 4 and 6 dimensions in the general case with complex masses. The latter are part of the GOLEM library used for the computation of one-loop multileg amplitudes. These representations are one-dimensional integrals designed to be free of instabilites induced by inverse powers of Gram determinants, therefore suitable for stable numerical implementations.Comment: 40 pages, 1 figur

Responses of Hyalella azteca and Ceridaphnia dubia to reservoir sediments following Chelated Copper Herbicide Applications

In response to nuisance growths of algae and vascular plants, such as dioecious hydrilla ( Hydrilla verticillata L.f. Royle), copper formulations have been applied in lakes and reservoirs for a number of years. Concerns have arisen regarding the long-term consequences of copper applications and those concerns have appropriately focused on sediment residues. In this study, we evaluated the toxicity of sediments from treated (for a decade) and untreated areas in Lake Murray, South Carolina and estimated the capacity of those sediments to bind additional copper. Two sentinel aquatic invertebrates, Hyalella azteca Saussure and Ceriodaphnia dubia Richard, were used to measure residual toxicity of treated and untreated sediments from the field and after laboratory amendments. (PDF has 5 pages.

Conflict between background matching and social signalling in a colour-changing freshwater fish

The ability to change coloration allows animals to modify their patterning to suit a specific function. Many freshwater fishes, for example, can appear cryptic by altering the dispersion of melanin pigment in the skin to match the visual background. However, melanin-based pigments are also used to signal dominance among competing males; thus colour change for background matching may conflict with colour change for social status signalling. We used a colour-changing freshwater fish to investigate whether colour change for background matching influenced aggressive interactions between rival males. Subordinate males that had recently darkened their skin for background matching received heightened aggression from dominant males, relative to males whose coloration had not changed. We then determined whether the social status of a rival male, the focal male's previous social status, and his previous skin coloration, affected a male's ability to change colour for background matching. Social status influenced skin darkening in the first social encounter, with dominant males darkening more than subordinate males, but there was no effect of social status on colour change in the second social encounter. We also found that the extent of skin colour change (by both dominant and subordinate males) was dependent on previous skin coloration, with dark males displaying a smaller change in coloration than pale males. Our findings suggest that skin darkening for background matching imposes a significant social cost on subordinate males in terms of increased aggression. We also suggest that the use of melanin-based signals during social encounters can impede subsequent changes in skin coloration for other functions, such as skin darkening for background matching

Erodibility of hill peat

peer-reviewedThe project was funded by the European Union Structural Funds EAGGF distributed under the Department of Agriculture and Food Stimulus Fund.The energy necessary to entrain soil in water depends on the soil strength. Once entrained, the settling velocity of the eroded soil in water is of fundamental importance to the processes of sediment transport and deposition. In this paper, stream power theory and transport concepts coupled with the equation of continuity were used to derive a transport-limited peat concentration. The ratio of the log of the actual sediment concentration in surface run-off to the log of the transport-limited sediment concentration was the index of erosion used. The value of this index is a measure of the sensitivity of peat to erosion by sheet flow. Four peats were subjected to a range of overland flow rates under two slopes in a laboratory flume. The peats represented peat farmed in a sustainable manner (Leenane), overgrazed peat (Maam), peat undergoing erosion (Newport) and peat which had undergone weathering following exposure by a landslip (Croagh Patrick). Both in situ and surface damaged slabs were studied. The results indicate that shearing and remoulding of a wet peat surface (e.g., by animal treading) and weathering of exposed drained peat surfaces predispose peat to erosion. Defoliation by overgrazing is considered to be of secondary importance.Department of Agriculture, Food and the MarineEuropean Union Structural Funds EAGG

Colour change and assortment in the western rainbowfish

Grouping behaviour is widespread across the animal kingdom, and is known to reduce an individual's risk of predation, for example through predator confusion. Theory predicts that individuals that are different in appearance to the rest of the group are at a greater risk of predation because they are more conspicuous to predators (the ‘oddity’ effect). Thus, animals should choose group mates that are the most similar in appearance to themselves. Another common antipredator tactic is crypsis (camouflage). Fishes are capable of changing colour to match their visual background, but few studies have examined how this might influence shoaling decisions, particularly in the context of the oddity effect. We induced colour pattern changes in a colourful species of freshwater fish, the western rainbowfish, Melanotaenia australis, by maintaining fish in dark and pale aquaria for 2 weeks. Analysis of the proportion of black body pigmentation confirmed that rainbowfish in dark environments developed darker colour patterns than those held in pale environments. We then conducted behavioural observations to determine whether fish subsequently based their shoaling decisions on body coloration. We found that rainbowfish preferred to shoal with similar individuals; fish that had been held in dark aquaria preferred to shoal with other dark fish and fish from pale aquaria preferred other pale fish. Our findings are consistent with the predictions of the oddity effect and demonstrate how morphological colour pattern changes and behavioural decisions interact to mediate antipredator tactics in fish

"Whither the Middle Class'? A Dynamic View"

Research using cross-sectional survey 'snapshots' of household income taken over the past quarter century reveals a growing inequality in the distribution of annual money income of households in the United States (Thurow, 1987; Levy, 1987; Levy and Michel, 1991; Michel, 1991; Karoly, 1990; Center on Budget and Policy Priorities, 1990; Easterlin, MacDonald and Macunovich, 1990), prompting some to argue that the U.S. middle class is disappearing (Phillips, 1990; Bradbury, 1986). Aggregate data from the National Accounts and from wealth surveys (Wolff, 1989; Eargle, 1991) reinforce this conclusion by showing a growing share of income from capital, a falling share for earnings, and a slightly increasing concentration of wealth among upper-income groups. Also well-documented is greater inequality in the size distribution of earnings and wages in the late 1980s as compared to one or two decades before (GottschaLk and Danziger, 1989; Burtless, 1989; Blackbum et al., this volume). Despite the consistency of these results, their almost universal reliance on data drawn from cross-sectional snapshots leaves unanswered many important questions regarding the nature of the changes taking place in the distribution of income and wealth. Most importantly, cross-sectional snapshots provide information only on net changes in economic position and thus reveal little about the extent and nature of movement into and out of the middle class.. Are increasing numbers of families 'falling from grace', as Katherine Newman (1988) puts it? If so, who are they and what events are linked to their income losses? Or is mobility into the middle class declining? And, if so, does this affect in particular young families? What avenues for upward mobility are disappearing? These are the types of questions we seek to address for adults crossing either the lower or the upper boundary of the middle class. A second set of issues we address involves linkages between changes in income and changes in wealth. We analyze trends in the transitions of prime age (25-54 years old) adults into and out of the middle class using 22 years of data from the Panel Study of Income Dynamics. We begin by reviewing the methodology and measurement procedures that we employ to define the middle class and transitions into and out of middle-class status. Next we present our basic findings which, in fact, show a persistent 'withering' of the middle class since about 1980. We then search for clues as to who moved into and out of the middle-income groups and the source of such changes. Because notions of 'class' are usually based on measures of wealth as well as income, we also investigate longitudinal changes in the wealth distribution in the 1980s for these same individuals. Our findings on wealth reinforce those based on income. The paper concludes with a brief discussion of the policy implications of our findings.

Drug-like analogues of the parasitic worm-derived immunomodulator ES-62 are therapeutic in the MRL/Lpr model of systemic lupus erythematosus

Introduction ES-62, a phosphorylcholine (PC)-containing immunomodulator secreted by the parasitic worm Acanthocheilonema viteae, protects against nephritis in the MRL/Lpr mouse model of systemic lupus erythematosus (SLE). However, ES-62 is not suitable for development as a therapy and thus we have designed drug-like small molecule analogues (SMAs) based around its active PC-moiety. To provide proof of concept that ES-62-based SMAs exhibit therapeutic potential in SLE, we have investigated the capacity of two SMAs to protect against nephritis when administered to MRL/Lpr mice after onset of kidney damage. Methods SMAs 11a and 12b were evaluated for their ability to suppress antinuclear antibody (ANA) generation and consequent kidney pathology in MRL/Lpr mice when administered after the onset of proteinuria. Results SMAs 11a and 12b suppressed development of ANA and proteinuria. Protection reflected downregulation of MyD88 expression by kidney cells and this was associated with reduced production of IL-6, a cytokine that exhibits promise as a therapeutic target for this condition. Conclusions SMAs 11a and 12b provide proof of principle that synthetic compounds based on the safe immunomodulatory mechanisms of parasitic worms can exhibit therapeutic potential as a novel class of drugs for SLE, a disease for which current therapies remain inadequate