2,378 research outputs found
Polarization forces in water deduced from single molecule data
Intermolecular polarization interactions in water are determined using a
minimal atomic multipole model constructed with distributed polarizabilities.
Hydrogen bonding and other properties of water-water interactions are
reproduced to fine detail by only three multipoles , , and
and two polarizabilities and , which
characterize a single water molecule and are deduced from single molecule data.Comment: 4 revtex pages, 3 embedded color PS figure
Charge Transfer in Partition Theory
The recently proposed Partition Theory (PT) [J.Phys.Chem.A 111, 2229 (2007)]
is illustrated on a simple one-dimensional model of a heteronuclear diatomic
molecule. It is shown that a sharp definition for the charge of molecular
fragments emerges from PT, and that the ensuing population analysis can be used
to study how charge redistributes during dissociation and the implications of
that redistribution for the dipole moment. Interpreting small differences
between the isolated parts' ionization potentials as due to environmental
inhomogeneities, we gain insight into how electron localization takes place in
H2+ as the molecule dissociates. Furthermore, by studying the preservation of
the shapes of the parts as different parameters of the model are varied, we
address the issue of transferability of the parts. We find good transferability
within the chemically meaningful parameter regime, raising hopes that PT will
prove useful in chemical applications.Comment: 12 pages, 16 figure
GRIDKIT: Pluggable overlay networks for Grid computing
A `second generation' approach to the provision of Grid middleware is now emerging which is built on service-oriented architecture and web services standards and technologies. However, advanced Grid applications have significant demands that are not addressed by present-day web services platforms. As one prime example, current platforms do not support the rich diversity of communication `interaction types' that are demanded by advanced applications (e.g. publish-subscribe, media streaming, peer-to-peer interaction). In the paper we describe the Gridkit middleware which augments the basic service-oriented architecture to address this particular deficiency. We particularly focus on the communications infrastructure support required to support multiple interaction types in a unified, principled and extensible manner-which we present in terms of the novel concept of pluggable overlay networks
A qualitative investigation of the impact of peer to peer online support for women living with Polycystic Ovary Syndrome
Background: Polycystic Ovary Syndrome is a common, chronic condition which affects women living with the condition both physically and psychologically. Social support may be beneficial to sufferers in coping with chronic conditions and the Internet is becoming a common place for accessing social support and information. The aim of this study was to consider the experiences of women living with Polycystic Ovary Syndrome who access and participate in an online support group discussion forum dedicated to issues surrounding this condition.
Methods: Fifty participants responded to a series of open-ended questions via an online survey.
Results: Thematic analysis revealed a number of empowering and disempowering experiences associated with online support group participation. The empowering processes reported by members of the group included: Connecting with others who understand; Access to information and advice; Interaction with healthcare professionals; Treatment-related decision making; Improved adjustment and management. In terms disempowering processes, only two were described by group participants: Reading about the negative experiences of others and Feeling like an outsider.
Conclusions: For women living with Polycystic Ovary Syndrome, participation within an online support group may help to empower them in a range of important ways however, there may be some disempowering consequences
An Empirical Charge Transfer Potential with Correct Dissociation Limits
The empirical valence bond (EVB) method [J. Chem. Phys. 52, 1262 (1970)] has
always embodied charge transfer processes. The mechanism of that behavior is
examined here and recast for use as a new empirical potential energy surface
for large-scale simulations. A two-state model is explored. The main features
of the model are: (1) Explicit decomposition of the total system electron
density is invoked; (2) The charge is defined through the density decomposition
into constituent contributions; (3) The charge transfer behavior is controlled
through the resonance energy matrix elements which cannot be ignored; and (4) A
reference-state approach, similar in spirit to the EVB method, is used to
define the resonance state energy contributions in terms of "knowable"
quantities. With equal validity, the new potential energy can be expressed as a
nonthermal ensemble average with a nonlinear but analytical charge dependence
in the occupation number. Dissociation to neutral species for a gas-phase
process is preserved. A variant of constrained search density functional theory
is advocated as the preferred way to define an energy for a given charge.Comment: Submitted to J. Chem. Phys. 11/12/03. 14 pages, 8 figure
The role of glacier mice in the invertebrate colonisation of glacial surfaces: the moss balls of the Falljökull, Iceland
Glacier surfaces have a surprisingly complex ecology. Cryoconite holes contain diverse invertebrate communities while other invertebrates, such as Collembola often graze on algae and windblown dead organic on the glacier surface. Glacier mice (ovoid unattached moss balls) occur on some glaciers worldwide. Studies of these glacier mice have concentrated on their occurrence and mode of formation. There are no reports of the invertebrate communities. But, such glacier mice may provide a suitable favourable habitat and refuge for a variety of invertebrate groups to colonise the glacier surface. Here we describe the invertebrate fauna of the glacier mice (moss balls) of the Falljökull, Iceland. The glacier mice were composed of Racomitrium sp. and varied in size from 8.0 to 10.0 cm in length. All glacier mice studied contained invertebrates. Two species of Collembola were present. Pseudisotoma sensibilis (Tullberg, 1876) was numerically dominant with between 12 and 73 individuals per glacier mouse while Desoria olivacea (Tullberg, 1871) occurred but in far lower numbers. Tardigrada and Nematoda had mean densities of approximately 200 and 1,000 respectively. No Acari, Arachnida or Enchytraeidae were observed which may be related to the difficulty these groups have in colonizing the glacier mice. We suggest that glacier mice provide an unusual environmentally ameliorated microhabitat for an invertebrate community dwelling on a glacial surface. The glacier mice thereby enable an invertebrate fauna to colonise an otherwise largely inhospitable location with implications for carbon flow in the system
Evolution of emission line activity in intermediate mass young stars
We present optical spectra of 45 intermediate mass Herbig Ae/Be stars.
Together with the multi-epoch spectroscopic and photometric data compiled for a
large sample of these stars and ages estimated for individual stars by using
pre-main sequence evolutionary tracks, we have studied the evolution of
emission line activity in them. We find that, on average, the H_alpha emission
line strength decreases with increasing stellar age in HAeBe stars, indicating
that the accretion activity gradually declines during the PMS phase. This would
hint at a relatively long-lived (a few Myr) process being responsible for the
cessation of accretion in Herbig Ae/Be stars. We also find that the accretion
activity in these stars drops substantially by ~ 3 Myr. This is comparable to
the timescale in which most intermediate mass stars are thought to lose their
inner disks, suggesting that inner disks in intermediate mass stars are
dissipated rapidly after the accretion activity has fallen below a certain
level. We, further find a relatively tight correlation between strength of the
emission line and near-infrared excess due to inner disks in HAeBe stars,
indicating that the disks around Herbig Ae/Be stars cannot be entirely passive.
We suggest that this correlation can be understood within the frame work of the
puffed-up inner rim disk models if the radiation from the accretion shock is
also responsible for the disk heating.Comment: 39 pages, accepted for publication in Ap
Patterns of BAP1 protein expression provide insights into prognostic significance and the biology of uveal melanoma
Uveal melanoma (UM) is a rare aggressive intraocular tumour with a propensity for liver metastases, occurring in âŒ50% of patients. The tumour suppressor BAP1 is considered to be key in UM progression. Herein, we present the largest study to date investigating cellular expression patterns of BAP1 protein in 165 UMs, correlating these patterns to prognosis. Full clinical, histological, genetic, and followâup data were available for all patients. BAP1 gene sequencing was performed on a subset of 26 cases. An independent cohort of 14 UMs was examined for comparison. Loss of nuclear BAP1 (nBAP1) protein expression was observed in 54% (88/165) UMs. nBAP1 expression proved to be a significant independent prognostic parameter: it identified two subgroups within monosomy 3 (M3) UM, which are known to have a high risk of metastasis. Strikingly, nBAP1âpositiveM3 UMs were associated with prolonged survival compared to nBAP1ânegative M3 UMs (Log rank, pâ=â0.014). nBAP1 protein loss did not correlate with a BAP1 mutation in 23% (6/26) of the UMs analysed. Cytoplasmic BAP1 protein (cBAP1) expression was also observed in UM: although appearing âpredominantly diffuseâ in most nBAP1ânegative UM, a distinct âfocal perinuclearâ expression pattern â localized immediately adjacent to the cis Golgi â was seen in 31% (18/59). These tumours tended to carry lossâofâfunction BAP1 mutations. Our study demonstrates loss of nBAP1 expression to be the strongest prognostic marker in UM, confirming its importance in UM progression. Our data suggest that nonâgenetic mechanisms account for nBAP1 loss in a small number of UMs. In addition, we describe a subset of nBAP1ânegative UM, in which BAP1 is sequestered in perinuclear bodies, most likely within Golgi, warranting further mechanistic investigation
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