Potentials of mean force (PMFs) of three-body hydrophobic association are investigated to gain insight into similar processes in protein folding. Free energy landscapes obtained from explicit simulations of three methanes in water are compared with that predicted by popular implicit-solvent effective potentials for the study of proteins. Explicit-water simulations show that for an extended rang...

Vanadium haloperoxidases differ strongly from heme peroxidases in substrate specificity and stability and in contrast to a heme group they contain the bare metal oxide vanadate as a prosthetic group. These enzymes specifically oxidize halides in the presence of hydrogen peroxide into hypohalous acids. These reactive halogen intermediates will react rapidly and aspecifically with many organic mo...

The standard free energy perturbation !FEP" techniques for the calculation of conformational free energy changes of a solvated biomolecule involve long molecular dynamics !MD" simulations. We have developed a method for performing the same calculations many orders of magnitude faster. We model the average solvent density around a solute as the product of the relevant solute–solvent correlation ...

Vitamin B12 is an important component of media used to stimulate the growth of many anaerobic microbes that dechlorinate aliphatic compounds. Its delivery to the subsurface is therefore a concern for enhanced in situ bioremediation and bioaugmentation. In situ circulation of vitamin B12 and a chemical reductant has also been field tested for treatment of chlorinated methanes, ethanes, and ethen...

A new series of bis-[4-methoxy-3-[3-(4-fluorophenyl)-6-(4-methylphenyl)-2-(aryl)-3,3a,5,6-tetrahydro-2H-pyrazolo[3,4-d][1,3]thiazol-5-yl]phenyl]methanes 6a-r was synthesized by the reaction of arylidine derivative of methylene-bis-thiazolidinones 5a-c with aryl/alkyl hydrazines. Chemical structures of all the new compounds were established by IR, (1)H-NMR, (13)C-NMR, MS and elemental data. The ...

3,3'-Diindolylmethane (DIM), ring-substituted DIMs and 1,1-bis(3'-indolyl)-1-(p-substitutedphenyl)methanes (C-DIMs) inhibit growth of Panc-1 and Panc-28 pancreatic cancer cells. Although DIMs (diarylmethanes) and selected C-DIMs (triarylmethanes), such as the p-t-butyl derivative (DIM-C-pPhtBu), activate the aryl hydrocarbon receptor and peroxisome proliferator-activated receptor gamma, respect...

This article describes laboratory testing of four passive diffusive samplers for assessing indoor air concentrations of volatile organic compounds (VOCs), including SKC Ultra II, Radiello®, Waterloo Membrane Sampler (WMS) and Automated Thermal Desorption (ATD) tubes with two different sorbents (Tenax TA and Carbopack B). The testing included 10 VOCs (including chlorinated ethenes, ethanes, and ...

1,1-Bis(3'-indoly)-1-(p-substituted phenyl)methanes (C-DIM) exhibit structure-dependent activation of peroxisome proliferator-activated receptor gamma and nerve growth factor-induced Balpha (Nur77) and induce receptor-dependent and receptor-independent apoptosis in cancer cells and tumors. In this study, we investigated the activation of apoptosis in pancreatic cancer cells by p-bromo (DIM-C-pP...

The contribution of solvent-solvent hydrogen bonding and van der Waals interactions to the attraction between methane molecules in water was investigated by comparing the potential of mean force (PMF) between two methane molecules in TIP4P water to those in a series of related liquids in which the solvent-solvent interactions were progressively turned off while keeping the solvent-solute intera...

Substituted bis(iminophosphoranyl)methanes are CH acidic compounds that can form 15 complexes with formally dianionic central carbon centres. The reaction of H2C(Ph2P=NDip)2 (≡ 16 H2L), Dip = 2,6-diisopropylphenyl, with one equivalent of di-n-butylmagnesium afforded the 17 methanide complex [HLMgnBu] 1. Treatment of complex 1 with phenylsilane in aromatic solvents 18 at elevated temperatures af...