2,353 research outputs found
Moments of spectral functions: Monte Carlo evaluation and verification
The subject of the present study is the Monte Carlo path-integral evaluation
of the moments of spectral functions. Such moments can be computed by formal
differentiation of certain estimating functionals that are
infinitely-differentiable against time whenever the potential function is
arbitrarily smooth. Here, I demonstrate that the numerical differentiation of
the estimating functionals can be more successfully implemented by means of
pseudospectral methods (e.g., exact differentiation of a Chebyshev polynomial
interpolant), which utilize information from the entire interval . The algorithmic detail that leads to robust numerical
approximations is the fact that the path integral action and not the actual
estimating functional are interpolated. Although the resulting approximation to
the estimating functional is non-linear, the derivatives can be computed from
it in a fast and stable way by contour integration in the complex plane, with
the help of the Cauchy integral formula (e.g., by Lyness' method). An
interesting aspect of the present development is that Hamburger's conditions
for a finite sequence of numbers to be a moment sequence provide the necessary
and sufficient criteria for the computed data to be compatible with the
existence of an inversion algorithm. Finally, the issue of appearance of the
sign problem in the computation of moments, albeit in a milder form than for
other quantities, is addressed.Comment: 13 pages, 2 figure
Ground state properties of heavy alkali halides
We extend previous work on alkali halides by calculations for the heavy-atom
species RbF, RbCl, LiBr, NaBr, KBr, RbBr, LiI, NaI, KI, and RbI. Relativistic
effects are included by means of energy-consistent pseudopotentials,
correlations are treated at the coupled-cluster level. A striking deficiency of
the Hartree-Fock approach are lattice constants deviating by up to 7.5 % from
experimental values which is reduced to a maximum error of 2.4 % by taking into
account electron correlation. Besides, we provide ab-initio data for in-crystal
polarizabilities and van der Waals coefficients.Comment: accepted by Phys. Rev.
Influence of the Available Surface Area and Cell Elasticity on Bacterial Adhesion Forces on Highly Ordered Silicon Nanopillars
[Image: see text] Initial bacterial adhesion to solid surfaces is influenced by a multitude of different factors, e.g., roughness and stiffness, topography on the micro- and nanolevel, as well as chemical composition and wettability. Understanding the specific influences and possible interactive effects of all of these factors individually could lead to guidance on bacterial adhesion and prevention of unfavorable consequences like medically relevant biofilm formation. On this way, the aim of the present study was to identify the specific influence of the available surface area on the adhesion of clinically relevant bacterial strains with different membrane properties: Gram-positive Staphylococcus aureus and Gram-negative Aggregatibacter actinomycetemcomitans. As model surfaces, silicon nanopillar specimens with different spacings were fabricated using electron beam lithography and cryo-based reactive ion etching techniques. Characterization by scanning electron microscopy and contact angle measurement revealed almost defect-free highly ordered nanotopographies only varying in the available surface area. Bacterial adhesion forces to these specimens were quantified by means of single-cell force spectroscopy exploiting an atomic force microscope connected to a microfluidic setup (FluidFM). The nanotopographical features reduced bacterial adhesion strength by reducing the available surface area. In addition, the strain-specific interaction in detail depended on the bacterial cell’s elasticity and deformability as well. Analyzed by confocal laser scanning microscopy, the obtained results on bacterial adhesion forces could be linked to the subsequent biofilm formation on the different topographies. By combining two cutting-edge technologies, it could be demonstrated that the overall bacterial adhesion strength is influenced by both the simple physical interaction with the underlying nanotopography and its available surface area as well as the deformability of the cell
Expression of a catalytically inactive mutant form of glutathione peroxidase 4 (Gpx4) confers a dominant-negative effect in male fertility.
The selenoenzyme Gpx4 is essential for early embryogenesis and cell viability for its unique function to prevent phospholipid oxidation. Recently, the cytosolic form of Gpx4 was identified as an upstream regulator of a novel form of non-apoptotic cell death, called ferroptosis, whereas the mitochondrial isoform of Gpx4 (mGpx4) was previously shown to be crucial for male fertility. Here, we generated and analyzed mice with targeted mutation of the active site selenocysteine (Sec) of Gpx4 (Gpx4_U46S). Mice homozygous for Gpx4_U46S died at the same embryonic stage (E7.5) as Gpx4-/- embryos as expected. Surprisingly, male mice heterozygous for Gpx4_U46S presented subfertility. Subfertility was manifested in a reduced number of litters from heterozygous breedings and an impairment of spermatozoa to fertilize oocytes in vitro. Morphologically, sperm isolated from heterozygous Gpx4_U46S mice revealed many structural abnormalities particularly in the spermatozoan midpiece due to improper oxidation and polymerization of sperm capsular proteins and malformation of the mitochondrial capsule surrounding and stabilizing sperm mitochondria. These findings are reminiscent of sperm isolated from selenium-deprived rodents or from mice specifically lacking mGpx4. Due to a strongly facilitated incorporation of Ser in the polypeptide chain as compared to Sec at the UGA codon, expression of the catalytically inactive Gpx4_U46S was found to be strongly increased. Since the stability of the mitochondrial capsule of mature spermatozoa depends on the moonlighting function of Gpx4 both as an enzyme oxidizing capsular protein thiols and being a structural protein, tightly controlled expression of functional Gpx4 emerges being key for full male fertility
Recommended from our members
Use of remote sensing to identify waste sources at ORNL`s SWSA 4
Solid waste storage area (SWSA) 4, at Oak Ridge National Laboratory (ORNL), contributes 25% of the {sup 90}Sr release from the ORNL complex. Disposal records were destroyed in a fire, thus limiting the ability to locate waste sources contributing to the releases. The use of remote sensing products, including photos and thermal spectra images, provided the needed information to allow field work to progress in an efficient and cost-effective manner. As a result, four major sources were identified. Preliminary estimates suggest that cost avoidance in excess of $5 million will be possible because of the detailed source location knowledge
An Infinite Swapping Approach to the Rare-Event Sampling Problem
We describe a new approach to the rare-event Monte Carlo sampling problem.
This technique utilizes a symmetrization strategy to create probability
distributions that are more highly connected and thus more easily sampled than
their original, potentially sparse counterparts. After discussing the formal
outline of the approach and devising techniques for its practical
implementation, we illustrate the utility of the technique with a series of
numerical applications to Lennard-Jones clusters of varying complexity and
rare-event character.Comment: 24 pages, 16 figure
Precision Measurement of the 29Si, 33S, and 36Cl Binding Energies
The binding energies of 29Si, 33S, and 36Cl have been measured with a
relative uncertainty using a flat-crystal spectrometer.
The unique features of these measurements are 1) nearly perfect crystals whose
lattice spacing is known in meters, 2) a highly precise angle scale that is
derived from first principles, and 3) a gamma-ray measurement facility that is
coupled to a high flux reactor with near-core source capability. The binding
energy is obtained by measuring all gamma-rays in a cascade scheme connecting
the capture and ground states. The measurements require the extension of
precision flat-crystal diffraction techniques to the 5 to 6 MeV energy region,
a significant precision measurement challenge. The binding energies determined
from these gamma-ray measurements are consistent with recent highly accurate
atomic mass measurements within a relative uncertainty of .
The gamma-ray measurement uncertainties are the dominant contributors to the
uncertainty of this consistency test. The measured gamma-ray energies are in
agreement with earlier precision gamma-ray measurements.Comment: 13 pages, 4 figure
- …