A Molecular Platinum Cluster Junction: A Single-Molecule Switch

We present a theoretical study of the electronic transport through single-molecule junctions incorporating a Pt6 metal cluster bound within an organic framework. We show that the insertion of this molecule between a pair of electrodes leads to a fully atomically engineered nano-metallic device with high conductance at the Fermi level and two sequential high on/off switching states. The origin of this property can be traced back to the existence of a HOMO which consists of two degenerate and asymmetric orbitals, lying close in energy to the Fermi level of the metallic leads. Their degeneracy is broken when the molecule is contacted to the leads, giving rise to two resonances which become pinned close to the Fermi level and display destructive interference.Comment: 4 pages, 4 figures. Reprinted (adapted) with permission from J. Am. Chem. Soc., 2013, 135 (6), 2052. Copyright 2013 American Chemical Societ

Synthesis of fluorinated oxygen- and sulfur-containing heteroaromatics

Milk protein concentrate (79% protein) reconstituted at 13.5% (w/v) protein was heated (90 °C, 25 min, pH 7.2) with or without added calcium chloride. After fractionation of the casein and whey protein aggregates by fast protein liquid chromatography, the heat stability (90 °C, up to 1 h) of the fractions (0.25%, w/v, protein) was assessed. The heat-induced aggregates were composed of whey protein and casein, in whey protein:casein ratios ranging from 1:0.5 to 1:9. The heat stability was positively correlated with the casein concentration in the samples. The samples containing the highest proportion of caseins were the most heat-stable, and close to 100% (w/w) of the aggregates were recovered post-heat treatment in the supernatant of such samples (centrifugation for 30 min at 10,000 × g). κ-Casein appeared to act as a chaperone controlling the aggregation of whey proteins, and this effect was stronger in the presence of αS- and β-casein

A novel robot with a toroidal workspace for coring applications

Removing a volume of tissue as a single mass can be a complicated operation, and in many cases it would be advantageous to be able to remove more complex geometries and preserve nearby critical regions. In this paper, we present a novel robot with 2 degrees of freedom, designed for cutting around a parametric torus-shaped volume. The kinematics of this system make it possible to drive the tip of the linkage such that it does not collide with any point not on the surface of the specified torus. Two types of tool paths can be followed, with the torus geometry defined to fit a target region of material. Three bone tumor cases were used for simulating the approach. Compared to more standard tri-planar cutting approaches, a toroidal resection could improve upon the amount of healthy bone resected, and reduce surgical access requirements

Automated resection planning for bone tumor surgery

Planning for bone tumor resection surgery is a technically demanding and time-consuming task, reliant on manual positioning of cutting planes (CPs). This work describes an automated approach for generating bone tumor resection plans, where the volume of healthy bone collaterally resected with the tumor is minimized through optimized placement of CPs. Particle swarm optimization calculates the optimal position and orientation of the CPs by introducing a single new CP to an existing resection, then optimizing all CPs to find the global minima. The bone bounded by all CPs is collaterally resected with the tumor. The approach was compared to manual resection plans from an experienced surgeon for 20 tumor cases. It was found that a greater number of CPs reduce the collaterally resected healthy bone, with diminishing returns on this improvement after five CPs. The algorithm-generated resection plan with equivalent number of CPs resulted in a statistically significant improvement over manual plans (paired t-test, p < 0.001). The described approach has potential to improve patient outcomes by reducing loss of healthy bone in tumor surgery while offering a surgeon multiple resection plan options

Simulations and cosmological inference: A statistical model for power spectra means and covariances

We describe an approximate statistical model for the sample variance distribution of the non-linear matter power spectrum that can be calibrated from limited numbers of simulations. Our model retains the common assumption of a multivariate Normal distribution for the power spectrum band powers, but takes full account of the (parameter dependent) power spectrum covariance. The model is calibrated using an extension of the framework in Habib et al. (2007) to train Gaussian processes for the power spectrum mean and covariance given a set of simulation runs over a hypercube in parameter space. We demonstrate the performance of this machinery by estimating the parameters of a power-law model for the power spectrum. Within this framework, our calibrated sample variance distribution is robust to errors in the estimated covariance and shows rapid convergence of the posterior parameter constraints with the number of training simulations.Comment: 14 pages, 3 figures, matches final version published in PR

The importance of high-throughput cell separation technologies for genomics/proteomics-based clinical diagnostics

Gene expression microarray analyses of mixtures of cells approximate a weighted average of the gene expression profiles (GEPs) of each cell type according to its relative abundance in the overall cell sample being analyzed. If the targeted subpopulation of cells is in the minority, or the expected perturbations are marginal, then such changes will be masked by the GEP of the normal/unaffected cells. We show that the GEP of a minor cell subpopulation is often lost when that cell subpopulation is of a frequency less than 30 percent. The GEP is almost always masked by the other cell subpopulations when that frequency drops to 10 percent or less. On the basis of these results one should always assume that the GEP of a given cell subpopulation is probably seriously affected by, the presence of significant numbers of other "contaminating" cell types. Several methodologies can be employed to enrich the target cells submitted for microarray analyses. These include magnetic sorting and laser capture microdissection. If a cell subpopulation of interest is small, very high-throughput cell separation technologies are needed to separate enough cells for conventional microarrays. However, high-throughput flow cytometry/cell sorting overcomes many restrictions of experimental enrichment conditions. This technology can also be used to sort smaller numbers of cells of specific cell subpopulations and subsequently amplify their mRNAs before microarray analyses. When purification techniques are applied to unfixed samples, the potential for changes in gene levels during the process of collection is an additional concern. Since RNA rapidly degrades, and specific mRNAs turn over in minutes or hours, the cell separation process must be very rapid. Hence, high-throughput cell separation (HTS) technologies are needed that can process the necessary number of cells expeditiously in order to avoid such uncontrolled changes in the target cells GEP. In cases where even the use of HTS yields only a small number of cells, the mRNAs (after reverse transcription to cDNA's) must be amplified to yield enough material for conventional microarray analyses. However, the problem of using "microamplification" PCR methods to expand the amount of cDNAs (from mRNAs) is that it is very difficult to amplify equally all of the mRNAs. Unequal amplification leads to a distorted gene expression profile on the microarray. Linear amplifications is difficult to achieve. Unfortunately, present-day gene-chips need to be about 100 times more sensitive than they are now to be able to do many biologically and biomedically meaningful experiments and clinical tests

Superconducting Rebalance Accelerometer

A multi-axis accelerometer which utilizes a magnetically-suspended, high-TC proof mass is under development. The design and performance of a single axis device which is stabilized actively in the axial direction but which utilizes ring magnets for passive radial stabilization is discussed. The design of a full six degree-of-freedom device version is also described

Thermodynamics of C incorporation on Si(100) from ab initio calculations

We study the thermodynamics of C incorporation on Si(100), a system where strain and chemical effects are both important. Our analysis is based on first-principles atomistic calculations to obtain the important lowest energy structures, and a classical effective Hamiltonian which is employed to represent the long-range strain effects and incorporate the thermodynamic aspects. We determine the equilibrium phase diagram in temperature and C chemical potential, which allows us to predict the mesoscopic structure of the system that should be observed under experimentally relevant conditions.Comment: 5 pages, 3 figure