We calculate the rate constant for the reaction •H + CH3OH f H2 + CH2OH both in the gas phase and in aqueous solution at 298 K. To accomplish this, we apply two different methods to estimate the electronic energies along the reaction path. First, we use specific reaction parameters (SRP) to mix the exchange and correlation energies in Becke’s adiabatic connection theory (AC-SRP) to optimize the...

Anaplasmosis, a persistent intraerythrocytic infection of cattle by Anaplasma marginale, causes severe anemia and a higher rate of abortion, resulting in significant loss to both dairy and beef industries. Clinical diagnosis is based on symptoms and confirmatory laboratory tests are required. Currently, all the diagnostic assays have been developed with whole antigens with indirect ELISA based ...

In humans, mycophenolic acid (MPA) is metabolized primarily by glucuronidation in the liver to mycophenolate ether glucuronide (MPAGe) and mycophenolate acyl glucuronide (MPAGa). We have previously reported that in perfused livers of TR(-) rats (lacking the Mrp2 transporter), the clearance and hepatic extraction ratio of MPA were significantly lower compared with control Wistar rats, suggesting...

Lung biotransformation of the immunosuppressants, cyclosporin A (CSA), the hydroxyethyl derivative SDZ IMM 125 (IMM), and the methylcarbonate derivative SDZ SCP 764 (SCP), was demonstrated in slices from human and rat. The major biotransformation pathway for CSA and IMM (0.1-10 microM) was hydroxylation at amino acid 1 to form AM1 or IMM1, while for SCP it was an esterase cleavage of the methyl...

Research on the activity of eugenol derived compounds as antimicrobials using qualitative structure-activity relationship (QSAR) model has been conducted. Molecular structure modeling was executed computationally ChemDraw Ultra 12.0 program package. Geometry optimization performed AM1 semi-empirical method to stabilize with least energy level. Calculations hydrophobic, electronic, and steric de...

BACKGROUND 3-Hydroxypropionic acid (3-HP) is an important platform chemical, serving as a precursor for a wide range of industrial applications such as the production of acrylic acid and 1,3-propanediol. Although Escherichia coli or Saccharomyces cerevisiae are the primary industrial microbes for the production of 3-HP, alternative engineered hosts have the potential to generate 3-HP from other...

The assimilation of one-carbon (C1) compounds, such as methanol, by serine cycle methylotrophs requires the continuous regeneration of glyoxylate. Instead of the glyoxylate cycle, this process is achieved by a not yet established pathway where CoA thioesters are known to play a key role. We applied state-of-the-art metabolomics and (13)C metabolomics strategies to demonstrate how glyoxylate is ...

The oxidation behavior of the Ni-base single-crystal superalloy AM1 was investigated over temperature range 750–1300 °C. use stepwise multi-temperature thermogravimetric analysis (SMT-TGA) showed presence a transient regime. This regime can be modeled by initial formation fast-growing mixed oxide and then ?-alumina gradually covering metal/oxide interface. model helps to determine time required...