Chemical application of diffusion quantum Monte Carlo

The diffusion quantum Monte Carlo (QMC) method gives a stochastic solution to the Schroedinger equation. This approach is receiving increasing attention in chemical applications as a result of its high accuracy. However, reducing statistical uncertainty remains a priority because chemical effects are often obtained as small differences of large numbers. As an example, the single-triplet splitting of the energy of the methylene molecule CH sub 2 is given. The QMC algorithm was implemented on the CYBER 205, first as a direct transcription of the algorithm running on the VAX 11/780, and second by explicitly writing vector code for all loops longer than a crossover length C. The speed of the codes relative to one another as a function of C, and relative to the VAX, are discussed. The computational time dependence obtained versus the number of basis functions is discussed and this is compared with that obtained from traditional quantum chemistry codes and that obtained from traditional computer architectures

A case study of HF radar spectral width in the post midnight magnetic local time sector and its relationship to the polar cap boundary

International audienceThe aim of this paper is to advance the current understanding of the spectral width parameter observed by coherent high frequency (HF) radars. In particular, we address the relationship of a frequently observed gradient, between low ( 200 m/s) spectral width, to magnetospheric boundaries. Previous work has linked this gradient in the spectral width, in the nightside sector of magnetic local time, to the Polar Cap Boundary (PCB), and also to the boundary between the Central Plasma Sheet (CPS) and the Plasma Sheet Boundary Layer (PSBL). The present case study investigates the former by comparison with the 630.0 nm optical emission. No suitable data were available to test the second of the two hypotheses. It is found that during the interval in question the spectral width gradient is within the region of the 630.0 nm optical emission. A comparison of coherent and incoherent scatter radar data is also conducted, which indicates that values of high spectral width are typically collocated with elevated F-region electron temperatures. We conclude that the high spectral width region in the interval under study is associated with particle precipitation and also that the spectral width gradient is not a reliable method for locating the PCB

POPCORN: a Supervisory Control Simulation for Workload and Performance Research

A multi-task simulation of a semi-automatic supervisory control system was developed to provide an environment in which training, operator strategy development, failure detection and resolution, levels of automation, and operator workload can be investigated. The goal was to develop a well-defined, but realistically complex, task that would lend itself to model-based analysis. The name of the task (POPCORN) reflects the visual display that depicts different task elements milling around waiting to be released and pop out to be performed. The operator's task was to complete each of 100 task elements that ere represented by different symbols, by selecting a target task and entering the desired a command. The simulated automatic system then completed the selected function automatically. Highly significant differences in performance, strategy, and rated workload were found as a function of all experimental manipulations (except reward/penalty)

High spatial resolution studies of galaxies in the far IR: Observations with the KAO, and the promise of SOFIA

NASA, in collaboration with the West German Science Ministry (BMFT), plans a larger airborne telescope as a successor to the Kuipper Airborne Observatory (KAO) that will achieve these goals. The Stratospheric Observatory for Infrared Astronomy (SOFIA) is entering the final stages of Phase B review with targeted new start early in the next decade. SOFIA is a 2.7 m diameter telescope that is carried in a Boeing 747SP. In addition to having 3 times the spatial resolution of the KAO, and 10 times the light gathering power, it will incorporate improvements over the KAO in lower optical emissivity and better telescope tracking stability. The thin primary mirror will equilibrate quickly to ambient temperature at an altitude which, accompanied by airflow improvements across the telescope cavity, will result in better image quality. The sensitivity of SOFIA will allow us to see a large number of typical bright galactic HII regions in local group galaxies. The spatial resolution of 8 seconds (full width half maximum Airy disk) at 100 microns will allow these regions to be measured independently, if they are distributed similarly to those in our own galaxy. At this spatial resolution, the disks of normal galaxies will be easily resolved out to distances of several hundred Mpc. This portion of space includes many of the superluminous galaxies discovered by the Infrared Astronomy Satellite (IRAS), and this spatial scale is relevant for studies of the morphology of regions of interaction among the majority of these galaxies that are members of colliding pairs

Food webs in forest and pasture streams in the Waikato region, New Zealand: A study based on analyses of stable isotopes of carbon and nitrogen, and fish gut contents.

Stable isotopes of carbon (C) and nitrogen (N) were studied in 11 stream communities in the Waikato region of New Zealand. From comparisons of mean d13C and d15N values, food webs in the shaded, forest streams were clearly based on allochthonous material (conditioned leaf litter and terrestrial invertebrates). Autotrophs in forest streams were not a significant C source for the food webs. However, the C source of food webs in the unshaded pasture streams appeared to be a mixture of allochthonous and autochthonous material. Conditioned leaf litter appeared to contribute to the pasture stream food webs, and the d13C and d15N of some samples of epilithic diatoms indicated their consumption by invertebrates in pasture streams. Fish ate a wide range of aquatic invertebrates; longfinned eels (Anguilla dieffenbachiai) and banded kokopu (Galaxias fasciatus) also had a large proportion of terrestrial invertebrates in their diet. Filamentous green algae were found only at pasture sites, where they were sometimes abundant. The wide range of d13C values of filamentous green algae (-18.8 to -29.7[[perthousand]]) complicated understanding of their role in the stream food webs. The d13C values of Cladophora were related to water velocity, with more 13C-enriched values in pools than in runs (-23.2[[perthousand]] in pools, mean velocity 0.12 m s-1; -28.1[[perthousand]] in runs, mean velocity 0.24 m s-1). Crayfish and the gastropod mollusc Potamopyrgus appeared to be the only invertebrates to eat filamentous green algae

Correction to the pathogenic alternative splicing, caused by the common GNB3 c.825C>T allele, using a novel, antisense morpholino

The very common GNB3 c.825C>T polymorphism (rs5443), is present in approximately half of all human chromosomes. Significantly the presence of the GNB3 825T allele has been strongly associated, with predisposition to essential hypertension. Paradoxically the presence of the GNB3 825T allele, in exon 10, introduces a pathogenic alternative RNA splice site into the middle of exon 9. To attempt to correct this pathogenic aberrant splicing, we therefore bioinformatically designed, using a Gene Tools® algorithm, a GNB3 specific, antisense morpholino. It was hoped that this morpholino would behave in vitro as either a potential “ splice blocker and/or exon skipper, to both bind and inhibit/reduce the aberrant splicing of the GNB3, 825T allele. On transfecting a human lymphoblast cell line homozygous for the 825T allele, with this antisense morpholino, we encouragingly observed both a significant reduction (from ~58% to ~5%) in the production of the aberrant smaller GNB3 transcript, and a subsequent increase in the normal GNB3 transcript (from ~42% to ~95%). Our results demonstrate the potential use of a GNB3 specific antisense morpholino, as a pharmacogenetic therapy for essential hypertension

A Stereochemical Test of a Proposed Structural Feature of the Nicotinic Acetylcholine Receptor

Understanding the gating mechanism of the nicotinic acetylcholine receptor (nAChR) and similar channels constitutes a significant challenge in chemical neurobiology. In the present work, we use a stereochemical probe to evaluate a proposed pin-into-hydrophobic socket mechanism for the αVal46 side chain of the nAChR. Utilizing nonsense suppression methodology we incorporated isoleucine (Ile), O-methyl threonine (Omt) and threonine (Thr) as well as their side chain epimers (the allo counterparts). Surprisingly, our results indicate that only the pro-S methyl group of the αVal46 side chain is sensitive to changes in hydrophobicity, consistent with the precise geometrical requirements of the pin-into-socket mechanism

High spatial resolution 100 micron observations of the M83 bar

A program of high spatial resolution far-infrared observations of galaxies using the Kuiper Airborne Observatory (KAO), was conducted to better understand the role of star formation, the general interstellar radiation field, and non-thermal activity in powering the prodigious far-infrared luminosities seen in spiral and interacting galaxies. Here, researchers present observations of the central region of the well-known barred spiral M83 (NGC 5236). The resultant channel 3 scans for M83 and IRC + 10216, after co-addition and smoothing, are shown. These data show that M83 is extended at 100 microns compared to a point source. A simple Gaussian deconvolution of the M83 data with the point source profile from IRC+10216 gives a full width half maximum (FWHM) of about 19 seconds for M83. By comparison with IRC+10216, researchers obtain a flux for the unresolved component in M83 of about 110 Jy. This is about 1/6 the total flux for M83 (Rice et al. 1988) and about 1/2 the PSC flux. The M83 and IRC+10216 profiles in the cross-scan direction (SE-NW) were also compared, and show that M83 is extended in this direction as well, with a width of about 18 seconds. A comparison of the different channel profiles for M83 and IRC+10216 shows that there is an asymmetry in the M83 data, in that the maximum in the profiles shifts from southeast to northwest as channel number increases. This corresponds to the extension in the bar seen in the CO data. Thus the far-infrared emission in the central region of M83 tends to trace the CO bar. The new 100 micron data is also compared with previous H alpha observations from the literature, to determine how well the far-infrared traces the stellar structure, the star formation as measured by H alpha, and the optical colors