Systematic vertex corrections through iterative solution of Hedin's equations beyond the it GW approximation

We present a general procedure for obtaining progressively more accurate functional expressions for the electron self-energy by iterative solution of Hedin's coupled equations. The iterative process starting from Hartree theory, which gives rise to the GW approximation, is continued further, and an explicit formula for the vertex function from the second full cycle is given. Calculated excitation energies for a Hubbard Hamiltonian demonstrate the convergence of the iterative process and provide further strong justification for the GW approximation

Action of serotonin (5-hydroxytryptamine) on cyclic nucleotides in glomeruli of rat renal cortex

Action of serotonin (5-hydroxytryptamine) on cyclic nucleotides in glomeruli of rat renal cortex. Serotonin (5-hydroxytryptamine) is known to influence glomerular function and may have an important role in the pathogenesis of glomerulopathies. Because serotonin acts in nonrenal tissues through mediation of cyclic nucleotides, we investigated in vitro its effect on cAMP and cyclic guanosine monophosphate (cGMP) in tissue slices and isolated glomeruli from rat kidney. Serotonin increased cAMP 161 ± 35% but not cGMP in renal cortex; it had no effect on cyclic nucleotides in medulla and papilla. In isolated glomeruli, serotonin elicited a dose-dependent (in the range of 10−7 to 10−4M) increase in cAMP; the maximum increase over basal values was 376 ± 45%. Serotonin increased cAMP either in the presence or in the absence of a cAMP phosphodiesterase inhibitor. In tubular fraction, serotonin elevated cAMP to a much lesser degree (82 ± 15%). Neither in glomeruli nor in tubules did cGMP concentrations change in response to serotonin, but carbamylcholine, a known cGMP agonist, significantly increased cGMP concentrations. The increase in cAMP in response to serotonin was blocked (>85% inhibition) by equimolar concentrations of serotonin antagonists methysergide and cinanserine. Results of this study demonstrate that interaction of serotonin with receptors in the kidney, particularly in the glomeruli, cause a striking increase in cAMP concentrations without detectable changes in cGMP concentrations. These findings suggest that serotonin, either synthesized in the kidney or released locally from platelets aggregated in glomeruli (for example, in association with immu-nopathologic injury) may exert or modulate its physiologic or pathologic effects via mediation of cAMP.Action de la sérotonine (5-hydroxytryptamine) sur les nucléotides cycliques des glomérules du cortex rénal du rat. Il est connu que la sérotonine (5-hydroxytryptamine) influence la fonction glomérulaire et peut avoir un rôle important dans la pathogénie des glomérulopathies. Puisque la sérotonine agit sur d'autres tissus que le rein par l'intermédiaire des nucléotides cycliques, nous avons étudié son effet in vitro sur le contenu en cAMP et cGMP des tranches de rein et des glomérules isolés du rein de rat. La sérotonine augmente cAMP 161 ± 35%, mais pas cGMP du cortex rénal. Elle n'a pas d'effet sur les nucléotides cycliques de la médullaire et de la papille. Dans les glomérules isolés la sérontonine détermine une augmentation de cAMP dose dépendante (de 10−7 à 10−4M), l'augmentation maximale est de 376 ± 45% par rapport à la valeur basale. La sérotonine augmente cAMP aussi bien en présence qu'en l'absence d'inhibiteur de la cAMP phosphodiestérase. Dans les fractions tabulaires la sérotonine n'augmente cAMP qu'à un moindre degré (82 ± 15%). La sérotonine n'augmente cGMP ni dans les glomérules ni dans les tubules mais la carbamylcholine, un agoniste connu de cGMP augmente celui-ci significativement. L'augmentation de cAMP en réponse à la sérotonine est bloquée (inhibition supérieure à 85%) par des concentrations équimolaires des antagonistes méthysergide et cinansérine. Les résultats de ce travail démontrent que l'interaction de la sérotonine avec les récepteurs rénaux, particulièrement glomérulaires, détermine une augmentation importante de cAMP sans modification détéctable de cGMP. Ces constatations suggèrent que la sérotonine, qu'elle soit synthétisée dans le rein ou libérée localement par des aggrégats plaquettaires formés dans les glomérules (c'est à dire en association avec une lésion immunopathologique), peut exercer ou moduler ses effets physiologiques ou pathologiques par l'intermédiaire de cAMP

Hydrophobic interactions: an overview

We present an overview of the recent progress that has been made in understanding the origin of hydrophobic interactions. We discuss the different character of the solvation behavior of apolar solutes at small and large length scales. We emphasize that the crossover in the solvation behavior arises from a collective effect, which means that implicit solvent models should be used with care. We then discuss a recently developed explicit solvent model, in which the solvent is not described at the atomic level, but rather at the level of a density field. The model is based upon a lattice-gas model, which describes density fluctuations in the solvent at large length scales, and a Gaussian model, which describes density fluctuations at smaller length scales. By integrating out the small length scale field, a Hamiltonian is obtained, which is a function of the binary, large-length scale field only. This makes it possible to simulate much larger systems than hitherto possible as demonstrated by the application of the model to the collapse of an ideal hydrophobic polymer. The results show that the collapse is dominated by the dynamics of the solvent, in particular the formation of a vapor bubble of critical size. Implications of these findings to the understanding of pressure denaturation of proteins are discussed.Comment: 10 pages, 4 figure

Modeling Dual Pathways for the Metazoan Spindle Assembly Checkpoint

Using computational modelling, we investigate mechanisms of signal transduction focusing on the spindle assembly checkpoint where a single unattached kinetochore is able to signal to prevent cell cycle progression. This inhibitory signal switches off rapidly once spindle microtubules have attached to all kinetochores. This requirement tightly constrains the possible mechanisms. Here we investigate two possible mechanisms for spindle checkpoint operation in metazoan cells, both supported by recent experiments. The first involves the free diffusion and sequestration of cell-cycle regulators. This mechanism is severely constrained both by experimental fluorescence recovery data and also by the large volumes involved in open mitosis in metazoan cells. Using a simple mathematical analysis and computer simulation, we find that this mechanism can generate the inhibition found in experiment but likely requires a two stage signal amplification cascade. The second mechanism involves spatial gradients of a short-lived inhibitory signal that propagates first by diffusion but then primarily via active transport along spindle microtubules. We propose that both mechanisms may be operative in the metazoan spindle assembly checkpoint, with either able to trigger anaphase onset even without support from the other pathway.Comment: 9 pages, 2 figure

Structure analysis of the Ga-stabilized GaAs(001)-c(8x2) surface at high temperatures

Structure of the Ga-stabilized GaAs(001)-c(8x2) surface has been studied using rocking-curve analysis of reflection high-energy electron diffraction (RHEED). The c(8x2) structure emerges at temperatures higher than 600C, but is unstable with respect to the change to the (2x6)/(3x6) structure at lower temperatures. Our RHEED rocking-curve analysis at high temperatures revealed that the c(8x2) surface has the structure which is basically the same as that recently proposed by Kumpf et al. [Phys. Rev. Lett. 86, 3586 (2001)]. We found that the surface atomic configurations are locally fluctuated at high temperatures without disturbing the c(8x2) periodicity.Comment: 14 pages, 4 figures, 1 tabl

Why is the bandwidth of sodium observed to be narrower in photoemission experiments?

The experimentally predicted narrowing in the bandwidth of sodium is interpreted in terms of the non-local self-energy effect on quasi-particle energies of the electron liquid. The calculated self-energy correction is a monotonically increasing function of the wavenumber variable. The usual analysis of photo-emission experiments assumes the final state energies on the nearly-free-electron-like model and hence it incorrectly ascribes the non-local self-energy correction to the final state energies to the occupied state energies, thus leading to a seeming narrowing in the bandwidth.Comment: 9 page

Non-linear macroscopic polarization in III-V nitride alloys

We study the dependence of macroscopic polarization on composition and strain in wurtzite III-V nitride ternary alloys using ab initio density-functional techniques. The spontaneous polarization is characterized by a large bowing, strongly dependent on the alloy microscopic structure. The bowing is due to the different response of the bulk binaries to hydrostatic pressure, and to internal strain effects (bond alternation). Disorder effects are instead minor. Deviations from parabolicity (simple bowing) are of order 10 % in the most extreme case of AlInN alloy, much less at all other compositions. Piezoelectric polarization is also strongly non-linear. At variance with the spontaneous component, this behavior is independent of microscopic alloy structure or disorder effects, and due entirely to the non-linear strain dependence of the bulk piezoelectric response. It is thus possible to predict the piezoelectric polarization for any alloy composition using the piezoelectricity of the parent binaries.Comment: RevTex 7 pages, 7 postscript figures embedde

Surface energy and stability of stress-driven discommensurate surface structures

A method is presented to obtain {\it ab initio} upper and lower bounds to surface energies of stress-driven discommensurate surface structures, possibly non-periodic or exhibiting very large unit cells. The instability of the stressed, commensurate parent of the discommensurate structure sets an upper bound to its surface energy; a lower bound is defined by the surface energy of an ideally commensurate but laterally strained hypothetical surface system. The surface energies of the phases of the Si(111):Ga and Ge(111):Ga systems and the energies of the discommensurations are determined within $\pm 0.2$ eV.Comment: 4 pages RevTeX. 2 Figures not included. Ask for a hard copy (through regular mail) to [email protected]

Density-functional study of hydrogen chemisorption on vicinal Si(001) surfaces

Relaxed atomic geometries and chemisorption energies have been calculated for the dissociative adsorption of molecular hydrogen on vicinal Si(001) surfaces. We employ density-functional theory, together with a pseudopotential for Si, and apply the generalized gradient approximation by Perdew and Wang to the exchange-correlation functional. We find the double-atomic-height rebonded D_B step, which is known to be stable on the clean surface, to remain stable on partially hydrogen-covered surfaces. The H atoms preferentially bind to the Si atoms at the rebonded step edge, with a chemisorption energy difference with respect to the terrace sites of >sim 0.1 eV. A surface with rebonded single atomic height S_A and S_B steps gives very similar results. The interaction between H-Si-Si-H mono-hydride units is shown to be unimportant for the calculation of the step-edge hydrogen-occupation. Our results confirm the interpretation and results of the recent H_2 adsorption experiments on vicinal Si surfaces by Raschke and Hoefer described in the preceding paper.Comment: 13 pages, 8 figures, submitted to Phys. Rev. B. Other related publications can be found at http://www.rz-berlin.mpg.de/th/paper.htm

Natural ventilation reduces high TB transmission risk in traditional homes in rural KwaZulu-Natal, South Africa

Background: Transmission of drug susceptible and drug resistant TB occurs in health care facilities, and community and households settings, particularly in highly prevalent TB and HIV areas. There is a paucity of data regarding factors that may affect TB transmission risk in household settings. We evaluated air exchange and the impact of natural ventilation on estimated TB transmission risk in traditional Zulu homes in rural South Africa. Methods: We utilized a carbon dioxide decay technique to measure ventilation in air changes per hour (ACH). We evaluated predominant home types to determine factors affecting ACH and used the Wells-Riley equation to estimate TB transmission risk. Results: Two hundred eighteen ventilation measurements were taken in 24 traditional homes. All had low ventilation at baseline when windows were closed (mean ACH = 3, SD = 3.0), with estimated TB transmission risk of 55.4% over a ten hour period of exposure to an infectious TB patient. There was significant improvement with opening windows and door, reaching a mean ACH of 20 (SD = 13.1, p < 0.0001) resulting in significant decrease in estimated TB transmission risk to 9.6% (p < 0.0001). Multivariate analysis identified factors predicting ACH, including ventilation conditions (windows/doors open) and window to volume ratio. Expanding ventilation increased the odds of achieving ≥12 ACH by 60-fold. Conclusions: There is high estimated risk of TB transmission in traditional homes of infectious TB patients in rural South Africa. Improving natural ventilation may decrease household TB transmission risk and, combined with other strategies, may enhance TB control efforts