Evaluation of a Commercial Enzyme Linked Immunosorbent Assay (ELISA) for the Determination of the Neurotoxin BMAA in Surface Waters

The neurotoxin ß-N-methylamino-L-alanine (BMAA) is suspected to play a role in Alzheimer’s disease, Parkinson’s disease and amyotrophic lateral sclerosis. Because BMAA seems to be produced by cyanobacteria, surface waters are screened for BMAA. However, reliable analysis of BMAA requires specialized and expensive equipment. In 2012, a commercial enzyme-linked immunosorbent assay (ELISA) for determination of BMAA in surface waters was released. This kit could enable fast and relatively cheap screening of surface waters for BMAA. The objective of this study was to determine whether the BMAA ELISA kit was suitable for the determination of BMAA concentrations in surface waters. We hypothesised that the recovery of spiked samples was close to 100% and that the results of unspiked sample analysis were comparable between ELISA and liquid chromatography tandem mass spectrometry (LC-MS/MS) analysis. However, we found that recovery was higher than 100% in most spiked samples, highest determined recovery was over 400%. Furthermore, the ELISA gave a positive signal for nearly each tested sample while no BMAA could be detected by LC-MS/MS. We therefore conclude that in its current state, the kit is not suitable for screening surface waters for BMAA

Two-pion exchange and strong form-factors in covariant field theories

In this work improvements to the application of the Gross equation to nuclear systems are tested. In particular we evaluate the two pion exchange diagrams, including the crossed-box diagram, using models developed within the spectator-on-mass-shell covariant formalism. We found that the form factors used in these models induce spurious contributions that violate the unitary cut requirement. We tested then some alternative form-factors in order to preserve the unitarity condition. With this new choice, the difference between the exact and the spectator-on-mass-shell amplitudes is of the order of the one boson scalar exchange, supporting the idea that this difference may be parameterized by this type of terms.Comment: RevTeX, 21 pages, 19 figures (PostScript

Excitation energies from time-dependent density-functional theory beyond the adiabatic approximation

doi:10.1063/1.1756865Time-dependent density-functional theory in the adiabatic approximation has been very successful for calculating excitation energies in molecular systems. This paper studies nonadiabatic effects for excitation energies, using the current-density functional of Vignale and Kohn [Phys. Rev. Lett. 77, 2037 (1996)]. We derive a general analytic expression for nonadiabatic corrections to excitation energies of finite systems and calculate singlet s→s and s→p excitations of closed-shell atoms. The approach works well for s→s excitations, giving a small improvement over the adiabatic local-density approximation, but tends to overcorrect s→p excitations. We find that the observed problems with the nonadiabatic correction have two main sources: (1) the currents associated with the s→p excitations are highly nonuniform and, in particular, change direction between atomic shells, (2) the so-called exchange-correlation kernels of the homogeneous electron gas, fxcL and fxcT, are incompletely known, in particular in the high-density atomic core regions.C.A.U. acknowledges support by the donors of the Petroleum Research Fund, administered by the ACS, and by the University of Missouri Research Board. K.B. was supported by DOE under Grant No. DE-FG02-01ER45928

Time-dependent Density Functional calculation of e-H scattering

Phase shifts for single-channel elastic electron-atom scattering are derived from time-dependent density functional theory. The H$^-$ ion is placed in a spherical box, its discrete spectrum found, and phase shifts deduced. Exact-exchange yields an excellent approximation to the ground-state Kohn-Sham potential, while the adiabatic local density approximation yields good singlet and triplet phase shifts.Comment: 5 pages, 4 figures, 1 tabl

Polarization transfer observables for quasielastic proton-nucleus scattering in terms of a complete Lorentz invariant representation of the NN scattering matrix

For the calculation of polarization transfer observables for quasielastic scattering of protons on nuclei, a formalism in the context of the Relativistic Plane Wave Impulse Approximation is developed, in which the interaction matrix is expanded in terms of a complete set of 44 independent invariant amplitudes. A boson-exchange model is used to predict the 39 amplitudes which were omitted in the formerly used five-term parameterization(the SPVAT form) of the nucleon-nucleon scattering matrix. Use of the complete set of amplitudes eliminates the arbitrariness of the five-term representation.Comment: 29 pages, 2 figure

Diet, faecal pH and colorectal cancer.

We suggest that a lower faecal pH may be correlated with a lower mortality of large-bowel cancer and that faecal pH should always be considered in epidemiological studies on the role of diet in colon carcinogenesis

Two-pion exchange potential and the πN\pi N amplitude

We discuss the two-pion exchange potential which emerges from a box diagram with one nucleon (the spectator) restricted to its mass shell, and the other nucleon line replaced by a subtracted, covariant $\pi N$ scattering amplitude which includes $\Delta$, Roper, and $D_{13}$ isobars, as well as contact terms and off-shell (non-pole) dressed nucleon terms. The $\pi N$ amplitude satisfies chiral symmetry constraints and fits $\pi N$ data below $\sim$ 700 MeV pion energy. We find that this TPE potential can be well approximated by the exchange of an effective sigma and delta meson, with parameters close to the ones used in one-boson-exchange models that fit $NN$ data below the pion production threshold.Comment: 9 pages (RevTex) and 7 postscript figures, in one uuencoded gzipped tar fil

Warming Up Density Functional Theory

Density functional theory (DFT) has become the most popular approach to electronic structure across disciplines, especially in material and chemical sciences. Last year, at least 30,000 papers used DFT to make useful predictions or give insight into an enormous diversity of scientific problems, ranging from battery development to solar cell efficiency and far beyond. The success of this field has been driven by usefully accurate approximations based on known exact conditions and careful testing and validation. In the last decade, applications of DFT in a new area, warm dense matter, have exploded. DFT is revolutionizing simulations of warm dense matter including applications in controlled fusion, planetary interiors, and other areas of high energy density physics. Over the past decade or so, molecular dynamics calculations driven by modern density functional theory have played a crucial role in bringing chemical realism to these applications, often (but not always) with excellent agreement with experiment. This chapter summarizes recent work from our group on density functional theory at non-zero temperatures, which we call thermal DFT. We explain the relevance of this work in the context of warm dense matter, and the importance of quantum chemistry to this regime. We illustrate many basic concepts on a simple model system, the asymmetric Hubbard dimer