Select-divide-and-conquer method for large-scale configuration interaction

A select-divide-and-conquer variational method to approximate configuration interaction (CI) is presented. Given an orthonormal set made up of occupied orbitals (Hartree-Fock or similar) and suitable correlation orbitals (natural or localized orbitals), a large N-electron target space S is split into subspaces S0,S1,S2,...,SR. S0, of dimension d0, contains all configurations K with attributes (energy contributions, etc.) above thresholds T0={T0egy, T0etc.}; the CI coefficients in S0 remain always free to vary. S1 accommodates KS with attributes above T1≤T0. An eigenproblem of dimension d0+d1 for S0+S 1 is solved first, after which the last d1 rows and columns are contracted into a single row and column, thus freezing the last d1 CI coefficients hereinafter. The process is repeated with successive Sj(j≥2) chosen so that corresponding CI matrices fit random access memory (RAM). Davidson's eigensolver is used R times. The final energy eigenvalue (lowest or excited one) is always above the corresponding exact eigenvalue in S. Threshold values {Tj;j=0, 1, 2,...,R} regulate accuracy; for large-dimensional S, high accuracy requires S 0+S1 to be solved outside RAM. From there on, however, usually a few Davidson iterations in RAM are needed for each step, so that Hamiltonian matrix-element evaluation becomes rate determining. One μhartree accuracy is achieved for an eigenproblem of order 24 × 106, involving 1.2 × 1012 nonzero matrix elements, and 8.4×109 Slater determinants

Predation in Ground-Nesting Birds: an Experimental Study Using Natural Egg-Color Variation

We tested the hypothesis that cryptically colored eggs would suffer less predation than conspicuous eggs in the ground-nesting red-legged partridge, Alectoris rufa. We used A. rufa as a model species because it has a wide range of natural egg colors, the eggs are widely available from breeding farms, and nests are easily mimicked because they are scrapes containing no vegetation. The study was conducted in the spring of 2001 in forest and fallow fields of central Spain in Castilla La Mancha, Ciudad Real. We used 384 clutches of natural eggs that were white, white spotted, brown, or brown spotted. Within clutches, eggs were consistent in color and size; among clutches, color differences were distributed across habitats. Clutches were checked once after 2 wk of exposure. Cryptic coloration had a survival advantage that was dependent on the local suite of predators. Rodent predation was nonselective with respect to clutch color; however, avian predation was significantly higher for conspicuous clutches. In addition, there was an interaction of landscape and egg color for avian predation. In forest landscapes, the clutches with highest survival were brown spotted, whereas in fallow landscapes, brown and brown spotted clutches had higher survival than white and white potted clutches. Thus, both the predator suite and the landscape had significant effects on the value of cryptic egg coloration. Our study is relevant for conservationists and managers in charge of restocking programs in hunting areas. The release of other partridge species or their hybrids could result in hybridization with wild partridges, potentially leading to nonoptimal clutch pigmentation and reduced survival of the native species. We therefore recommend that local authorities, managers, and conservationists be cautious with the use of alien species and hybrids and release only autochthonous species of partridges within their natural ranges.

Alterations in receptor binding properties of recent human influenza H3N2 viruses are associated with reduced natural killer cell lysis of infected cells

Natural killer (NK) cell recognition of influenza virus-infected cells involves hemagglutinin (HA) binding to sialic acid (SA) on activating NK receptors. SA also acts as a receptor for the binding of influenza virus to its target host cells. The SA binding properties of H3N2 influenza viruses have been observed to change during circulation in humans: recent isolates are unable to agglutinate chicken red blood cells and show reduced affinity for synthetic glycopolymers representing SA-alpha-2,3-lactose (3'SL-PAA) and SA-alpha-2,6-N-acetyl lactosamine (6'SLN-PAA) carbohydrates. Here, NK lysis of cells infected with human H3N2 influenza viruses isolated between 1969 and 2003 was analyzed. Cells infected with recent isolates (1999 to 2003) were found to be lysed less effectively than cells infected with older isolates (1969 to 1996). This change occurred concurrently with the acquisition of two new potential glycosylation site motifs in RA. Deletion of the potential glycosylation site motif at 133 to 135 in HA1 from a recent isolate partially restored the agglutination phenotype to a recombinant virus, indicating that the HA-SA interaction is inhibited by the glycosylation modification. Deletion of either of the recently acquired potential glycosylation sites from HA led to increased NK lysis of cells infected with recombinant viruses carrying modified HA. These results indicate that alterations in RA glycosylation may affect NK cell recognition of influenza virus-infected cells in addition to virus binding to host cells.

Alterations in receptor binding properties of recent human influenza H3N2 viruses are associated with reduced natural killer cell lysis of infected cells

Natural killer (NK) cell recognition of influenza virus-infected cells involves hemagglutinin (HA) binding to sialic acid (SA) on activating NK receptors. SA also acts as a receptor for the binding of influenza virus to its target host cells. The SA binding properties of H3N2 influenza viruses have been observed to change during circulation in humans: recent isolates are unable to agglutinate chicken red blood cells and show reduced affinity for synthetic glycopolymers representing SA-alpha-2,3-lactose (3'SL-PAA) and SA-alpha-2,6-N-acetyl lactosamine (6'SLN-PAA) carbohydrates. Here, NK lysis of cells infected with human H3N2 influenza viruses isolated between 1969 and 2003 was analyzed. Cells infected with recent isolates (1999 to 2003) were found to be lysed less effectively than cells infected with older isolates (1969 to 1996). This change occurred concurrently with the acquisition of two new potential glycosylation site motifs in RA. Deletion of the potential glycosylation site motif at 133 to 135 in HA1 from a recent isolate partially restored the agglutination phenotype to a recombinant virus, indicating that the HA-SA interaction is inhibited by the glycosylation modification. Deletion of either of the recently acquired potential glycosylation sites from HA led to increased NK lysis of cells infected with recombinant viruses carrying modified HA. These results indicate that alterations in RA glycosylation may affect NK cell recognition of influenza virus-infected cells in addition to virus binding to host cells.

Eye tracking and gaze based interaction within immersive virtual environments

Our eyes are input sensors which Provide our brains with streams of visual data. They have evolved to be extremely efficient, and they will constantly dart to-and-fro to rapidly build up a picture of the salient entities in a viewed scene. These actions are almost subconscious. However, they can provide telling signs of how the brain is decoding the visuals and call indicate emotional responses, prior to the viewer becoming aware of them. In this paper we discuss a method of tracking a user's eye movements, and Use these to calculate their gaze within an immersive virtual environment. We investigate how these gaze patterns can be captured and used to identify viewed virtual objects, and discuss how this can be used as a, natural method of interacting with the Virtual Environment. We describe a flexible tool that has been developed to achieve this, and detail initial validating applications that prove the concept.

Effect of mountain breeze in ventilating the city under calm and neutral atmospheric environment: Interaction of airflow structures and ventilation efficiency

Many modern cities locate in the mountainous areas, like Hong Kong, Phoenix City and Los Angles. It is confirmed in the literature that the mountain wind system developed by differential heating or cooling can be very beneficial in ventilating the city nearby and alleviating the UHI effect. However, the direct interaction of mountain wind with the natural-convection circulation due to heated urban surfaces has not been studied, to our best knowledge. This kind of unique interaction of two kinds of airflow structures under calm and neutral atmospheric environment is investigated in this paper by CFD approach. A physical model comprising a simple mountain and three long building blocks (forming two street canyons) is firstly developed. Different airflow structures are identified within the conditions of different mountain-building height ratios (R=Hm/Hb) by varying building height but fixing mountain height. It is found that the higher ventilation rate in the street canyons is expected in the cases of smaller mountain-building ratios, indicating the stronger natural convection due to increasing heated building surfaces. However, there is the highest air change rate (ACH) in the lowest-building-height case and most of the air is advective into the street canyon through the top open area, highlighting the important role played by the mountain wind. In terms of the ventilation efficiency, it is shown that the smallest R case enjoys the best air change efficiency followed by the highest R case, while the worst ventilative street canyons occur at the middle R case. In the end, a gap across the streets is introduced in the modeling. The existence of the gap can greatly channel the mountain wind and distribute the air into streets nearby. Thus the ACH can be doubled and air quality can be significantly improved.

Spatial interaction among nontoxic phytoplankton, toxic phytoplankton and zooplankton: emergence in space and time

In homogeneous environments, by overturning the possibility of competitive exclusion among phytoplankton species, and by regulating the dynamics of overall plankton population, toxin-producing phytoplankton (TPP) potentially help in maintaining plankton diversity—a result shown recently. Here, I explore the competitive effects of TPP on phytoplankton and zooplankton species undergoing spatial movements in the subsurface water. The spatial interactions among the species are represented in the form of reaction-diffusion equations. Suitable parametric conditions under which Turing patterns may or may not evolve are investigated. Spatiotemporal distributions of species biomass are simulated using the diffusivity assumptions realistic for natural planktonic systems. The study demonstrates that spatial movements of planktonic systems in the presence of TPP generate and maintain inhomogeneous biomass distribution of competing phytoplankton, as well as grazer zooplankton, thereby ensuring the persistence of multiple species in space and time. The overall results may potentially explain the sustainability of biodiversity and the spatiotemporal emergence of phytoplankton and zooplankton species under the influence of TPP combined with their physical movement in the subsurface water.

Organic and conventional fertilizer effects on a tritrophic interaction: parasitism, performance and preference of Cotesia vestalis

Interest in sustainable farming methods that rely on alternatives to conventional synthetic fertilizers and pesticides is increasing. Sustainable farming methods often utilize natural populations of predatory and parasitic species to control populations of herbivores, which may be potential pest species. We investigated the effects of several types of fertilizer, including those typical of sustainable and conventional farming systems, on the interaction between a herbivore and parasitoid. The effects of fertilizer type on percentage parasitism, parasitoid performance, parasitoid attack behaviour and responses to plant volatiles were examined using a model Brassica system, consisting of Brassica oleracea var capitata, Plutella xylostella (Lepidoptera) larvae and Cotesia vestalis (parasitoid). Percentage parasitism was greatest for P. xylostella larvae feeding on plants that had received either a synthetic ammonium nitrate fertilizer or were unfertilized, in comparison to those receiving a composite fertilizer containing hoof and horn. Parasitism was intermediate on plants fertilized with an organically produced animal manure. Male parasitoid tibia length showed the same pattern as percentage parasitism, an indication that offspring performance was maximized on the treatments preferred by female parasitoids for oviposition. Percentage parasitism and parasitoid size were not correlated with foliar nitrogen concentration. The parasitoids did not discriminate between hosts feeding on plants in the four fertilizer treatments in parasitoid behaviour assays, but showed a preference for unfertilized plants in olfactometer experiments. The percentage parasitism and tibia length results provide support for the preference–performance hypothesis

Structural characterization of the interaction of the polyene antibiotic Amphotericin B with DODAB bicelles and vesicles

Amphotericin B (AmB) is widely used in the treatment of systemic fungal infections, despite its toxic effects. Nephrotoxicity, ascribed as the most serious toxic effect, has been related to the state of aggregation of the antibiotic. In search of the increase in AmB antifungal activity associated with low toxicity, several AmB-amphiphile formulations have been proposed. This work focuses on the structural characterization of a specific AmB formulation: AmB associated with sonicated dioctadecyl dimethylammonium bromide (DODAB) aggregates. Here, it was confirmed that sonicated DODAB dispersion is constituted by DODAB bicelles, and that monomeric AmB is much more soluble in bicelles than in DODAB vesicles. A new optical parameter is proposed for the estimation of the relative amount of amphiphile-bound monomeric AmB. With theoretical simulations of the spectra of spin labels incorporated in DODAB bicelles it was possible to prove that monomeric AmB binds preferentially to lipids located at the edges of DODAB bicelles, rigidifying them, and decreasing the polarity of the region. That special binding of monomeric AmB along the borders of bicelles, where the lipids are highly disorganized, could be used in the formulation of other carriers for the antibiotic, including mixtures of natural lipids which are known to form bicelles. (C) 2011 Elsevier B.V. All rights reserved.

The imprint of the interaction between dark sectors in galaxy clusters

Based on perturbation theory, we study the dynamics of how dark matter and dark energy in the collapsing system approach dynamical equilibrium when they are in interaction. We find that the interaction between dark sectors cannot ensure the dark energy to fully cluster along with dark matter. When dark energy does not trace dark matter, we present a new treatment on studying the structure formation in the spherical collapsing system. Furthermore we examine the cluster number counts dependence on the interaction between dark sectors and analyze how dark energy inhomogeneities affect cluster abundances. It is shown that cluster number counts can provide specific signature of dark sectors interaction and dark energy inhomogeneities.

Signature of the interaction between dark energy and dark matter in galaxy clusters

We investigate the influence of ail interaction between dark energy and dark matter upon the dynamics of galaxy clusters. We obtain file general Layser-Irvine equation in the presence of interactions, and find how, in that case. the virial theorem stands corrected. Using optical, X-ray and weak lensing data from 33 relaxed galaxy clusters, we put constraints on the strength of the coupling between the dark sectors. Available data Suggests that this coupling is small but positive, indicating that dark energy might be decaying into dark matter. Systematic effects between the several mass estimates, however, should be better known, before definitive conclusions oil the magnitude and significance of this coupling could be established. (C) 2009 Published by Elsevier B.V.

Thermoluminescence, electron paramagnetic resonance and optical absorption in natural and synthetic rhodonite crystals

Thermoluminescence, electron paramagnetic resonance and optical absorption properties of rhodonite, a natural silicate mineral, have been investigated and compared to those of synthetic crystal, pure and doped. The TL peaks grow linearly for radiation dose up to 4 kGy, and then saturate. In all the synthetic samples, 140 and 340 degrees C TL peaks are observed; the difference occurs in their relative intensities, but only 340 degrees C peak grows strongly for high doses. Al(2)O(3) and Al(2)O(3) + CaO-doped synthetic samples presented several decades intenser TL compared to that of synthetic samples doped with other impurities. A heating rate of 4 degrees C/s has been used in all the TL readings. The EPR spectrum of natural rhodonite mineral has only one huge signal around g = 2.0 with width extending from 1,000 to 6,000 G. This is due to Mn dipolar interaction, a fact proved by numerical calculation based on Van Vleck dipolar broadening expression. The optical absorption spectrum is rich in absorption bands in near-UV, visible and near-IR intervals. Several bands in the region from 540 to 340 nm are interpreted as being due to Mn(3+) in distorted octahedral environment. A broad and intense band around 1,040 nm is due to Fe(2+). It decays under heating up to 900 degrees C. At this temperature it is reduced by 80% of its original intensity. The pink, natural rhodonite, heated in air starts becoming black at approximately 600 degrees C.

Interaction of polysaccharide-protein complex from Agaricus blazei with Langmuir and Langmuir-Blodgett films of phospholipids

The use of natural substances in health applications may be hampered by the difficulties in establishing the mechanisms of action, especially at molecular-level. The protein-polysaccharide complex extracted from the mushroom Agaricus blazei Murill, referred to as CAb, has been considered for treating various diseases with probable interaction with cell membranes. In this study, we investigate the interaction between CAb and a cell membrane model represented by a Langmuir monolayer of dimyristoyl phosphatidic acid (DMPA). CAb affects the structural properties of DMPA monolayers causing expansion and increasing compressibility. In addition, interaction with DMPA polar heads led to neutralization of the electrical double layer, yielding a zero surface potential at large areas per molecule. CAb remained at the interface even at high surface pressures, which allowed transfer of Langmuir-Blodgett (LB) films onto solid supports with the CAb-DMPA mixture. The mass transferred, according to quartz crystal microbalance (QCM) measurements, increased linearly with the number of deposited layers. With UV-vis absorption, fluorescence and FTIR spectroscopies, we confirmed that the LB films contain polysaccharides, proteins and DMPA. Therefore, the CAb biological action must be attributed not only to polysaccharides but also to proteins in the complex. (C) 2008 Elsevier Inc. All rights reserved.

On the release of metronidazole from natural rubber latex membranes

The controlled release of drugs can be efficient if a suitable encapsulation procedure is developed, which requires biocompatible materials to hold and release the drug. In this study, a natural rubber latex (NRL) membrane is used to deliver metronidazole (MET), a powerful antiprotozoal agent. MET was found to be adsorbed on the NRL membrane, with little or no incorporation into the membrane bulk, according to energy dispersive X-ray spectroscopy. X-ray diffraction and FTIR spectroscopy data indicated that MET retained its structural and spectroscopic properties upon encapsulation in the NRL membrane, with no molecular-level interaction that could alter the antibacterial activity of MET. More importantly, the release time of MET in a NRL membrane in vitro was increased from the typical 6-8 h for oral tablets or injections to ca. 100 h. The kinetics of the drug release could be fitted with a double exponential function, with two characteristic times of 3.6 and 29.9 h. This is a demonstration that the induced angiogenesis known to be provided by NRL membranes can be combined with a controlled release of drugs, whose kinetics can be tailored by modifying experimental conditions of membrane fabrication for specific applications. (C) 2010 Elsevier B.V. All rights reserved.

Pupils' Interaction with the Exhibits According to the Learning Behaviour Model

Science centres are one of the best opportunities for informal study of natural science. There are many advantages to learn in the science centres compared with the traditional methods: it is possible to motivate and supply visitors with the social experience, to improve people’s understandings and attitudes, thereby bringing on and attaching wider interest towards natural science. In the science centres, pupils show interest, enthusiasm, motivation, self-confidence, sensitiveness and also they are more open and eager to learn. Traditional school-classes however mostly do not favour these capabilities. This research presents the qualitative study in the science centre. Data was gathered from observations and interviews at Science North science centre in Canada. Pupils’ learning behaviours were studied at different exhibits in the science centre. Learning behaviours are classified as follows: labels reading, experimenting with the exhibits, observing others or exhibit, using guide, repeating the activity, positive emotional response, acknowledged relevance, seeking and sharing information. In this research, it became clear that in general pupils do not read labels; in most cases pupils do not use the guides help; pupils prefer exhibits that enable high level of interactivity; pupils display more learning behaviours at exhibits that enable a high level of interactivity.