Search for shock-wave phenomena in central 16O-AgBr interactions at 0.2 and 2.0 GeV/nucleon

Angular distributions of high energy He nuclei, emitted from the target in central ¹⁶O-AgBr interactions, are found to be highly forward-peaked at 0.2 GeV/nucleon but almost isotropic at 2 GeV/nucleon. The angular distributions are in qualitative agreement with recent shock-wave calculations. However, we observe no narrow peaks neither in the angular nor in the energy distributions of He nuclei.     

Total assignment of the 13C-NMR spectra of 5H-indolo[1,7-ab][1]benzazepine and 6,7-dihydro-5H-indolo[1,7-ab][1]benzazepine using two-dimensional proton-carbon chemical shift correlation experiments

¹³C-nmr chemical shift assignments for 5H-Indolo[1,7-ab][1]benzazepine and 6,7-Dihydro-5H-indolo-[1,7-ab][1]benzazepine, made on the basis of two-dimensional ¹H-¹³C chemical shift correlation experiments are reported.     

Controlled fed-batch fermentations of dilute-acid hydrolysate in pilot development unit scale

Inhibitors formed during wood hydrolysis constitute a major problem in fermenting dilute-acid hydrolysates. By applying a fed-batch technique, the levels of inhibitory compounds may be held low, enabling high ethanol productivity. In this study, a previously developed fed-batch strategy was modified and implemented for use in pilot development unit (PDU) scale. The rate of total gas formation, measured with a mass flow meter, was used as input variable in the control algorithm. The feed rate in the PDU-scale experiments could be properly controlled based on the gas evolution from the reactor. In fed-batch experiments utilizing TMB 3000, an inhibitor-tolerant strain of Saccharomyces cerevisiae, close to 100% of the hexoses in the hydrolysate was converted.     

Wave equation hydrodynamics on deforming elements

The shallow water wave equation is derived in a general deforming co-ordinate system. A weak form is developed which displays the natural boundary condition prominently and which may be implemented on C⁰ elements. A time-stepping algorithm is implemented with clastic mapping of interior node motion. Lossless test cases show agreement with analytic solutions. A simple hypothetical test case shows intuitively good behaviour at length scales approaching those required of estuarine simulations.     

A critical study of basis set effects and the use of approximate natural orbitals in SCF-CI calculations of molecular geometries and heats of reaction

SCF-CI calculations have been performed on a number of chemical reactions between closed shell molecules in order to determine the heats of reaction. Contracted Gaussian type atomic basis sets of three different qualities were used and the CI calculations were performed in a truncated approximate natural orbital space. The conclusions to be drawn from these calculations are rather pessimistic. For heats of reaction, errors up to 6 kcal/mole are obtained on the SCF-level with a double zeta plus polarization atomic basis. A further improvement is only possible if extended basis sets are used. Correlation effects on heats of reaction are of the same size and CI calculations are therefore only meaningful with large atomic basis sets.For the CI calculations a one-electron space of approximate natural orbitals, obtained from second order RS perturbation theory, was used. Different truncations, using the occupation number as criterion, were tested. The general conclusion is that errors in energy differences obtained with a truncated basis set are of the same magnitude as the error in the total correlation energy. In practice this means that not more than 20–30% of the approximate natural orbitals can be deleted if the error is to be kept less than a few kcal/mole.Finally the truncation error in calculations of bond distances was tested for a few cases. Errors of around 10% of the total change due to correlation were found when 30% of the lowest occupied natural orbitals were deleted.     

Toward cocaine esterase therapeutics

Cocaine is among the most reinforcing of all drugs of abuse, yet no effective pharmacotherapy is available. Herein, we report the development and characterization of phage-displayed cocaine esterases with pharmacologically relevant kinetic parameters (kcat/Km approximately 104 M-1 s-1).