Kemp eliminases represent the most successful class of computationally designed enzymes, with rate accelerations of up to 109-fold relative to the rate of the same reaction in aqueous solution. Nevertheless, several other systems such as micelles, catalytic antibodies, and cavitands are known to accelerate the Kemp elimination by several orders of magnitude. We found that the naturally occurrin...

Dissociation of the allyl radical, CH(2)CHCH(2), and its deuterated isotopolog, CH(2)CDCH(2), have been investigated using trajectory calculations on an ab initio ground-state potential energy surface calculated for 97,418 geometries at the coupled cluster single and double and perturbative treatment of triple excitations, with the augmented correlation consistent triple-ζ basis set level (CCSD...

Modern chemical legislation requires measuring the bioconcentration factor (BCF) of large numbers of chemicals in fish. The BCF must be corrected for growth dilution, because fish growth rates vary between laboratories. Two hypotheses were tested: (1) that BCFs of multiple chemicals can be measured simultaneously in one experiment, and (2) that internal benchmarking using a conservative test su...

We consider the problem of image denoising in the presence of noise whose statistical properties are a combination of two different distributions. We focus on noise distributions that are frequently considered in applications, in particular mixtures of salt & pepper and Gaussian noise, and Gaussian and Poisson noise. We derive a variational image denoising model that features a total variation ...

propene dissociation channels were characterized by ab initio ccsd(t)/6-311++g(d,p) calculations. inthis work the detailed mechanism of propene dissociation to c2h4+ch2, c2h2+h+ch3, c2h2+ch4 andc3h3+h2+h have been investigated. according to our calculations, ten fragments can be classified intofive dissociated channels. our results point out that two mechanisms come into play in the h2 eliminat...

This study examined the short term transfer of carbon-14 (14C) in common carp Cyprinus carpio under laboratory conditions. Various experiments were achieved order to investigate direct or trophic for 4 days, using waterborne 14C-labelled arginine food pellets respectively. Radiolabelled was prepared with glucose test how kinetics might vary biochemical form 14C. Elimination fish fed 5 days on r...

We studied the pharmacokinetics of dichloroacetate (DCA) in naive rats and rats depleted of glutathione S-transferase-zeta (GST-zeta), at doses approaching human daily exposure levels. We also compared in vitro metabolism of DCA by rat and human liver cytosol. Jugular vein-cannulated male Fischer-344 rats received graded doses of DCA ranging from 0.05 to 20 mg/kg (intravenously or by gavage), a...

This paper presents an implementation for the efficient execution of Theory Model Elimination (TME), TME by Linearizing Completion, and Restart Model Elimination (RME) on top of the automated theorem prover SETHEO. These calculi allow for theory reasoning using a Model Elimination based theorem prover. They are described in detail and their major properties are shown. Then, a detailed descripti...

The apparent hemodialyzer elimination rate constant and clearance for gentamicin and tobramycin were determined during 100 routine hemodialysis treatments in 49 patients. Three different dialyzers (CDAK 3500, CF 1211, and CF 1511), which vary in membrane composition, surface area, and thickness, were evaluated. The elimination rate constant in each patient was calculated from the slope of the l...