Species Surface Distribution and Surface Tension of Aqueous Solutions of MIBC and NaCl Using Molecular Dynamics Simulations.

Methyl isobutyl carbinol (MIBC) is a high-performance surfactant with unusual interfacial properties much appreciated in industrial applications, particularly in mineral flotation. In this study, the structure of air-liquid interfaces of aqueous solutions of MIBC-NaCl is determined by using molecular dynamics simulations employing polarizable and nonpolarizable force fields. Density profiles at the interfaces and surface tension for a wide range of MIBC concentrations reveal the key role of polarizability in determining the surface solvation of Cl ions and the expulsion of non-polarizable Na ions from the interface to the liquid bulk, in agreement with spectroscopic experiments.

Estimating the Shear Resistance of Flocculated Kaolin Aggregates: Effect of Flocculation Time, Flocculant Dose, and Water Quality.

The resistance of kaolin aggregates to shearing in water clarification and recovery operations is a critical input in designing thickener feed wells. A recently formulated but already available criterion is used to determine the shear strength of flocculated kaolin aggregates. The flocculant is a high molecular weight anionic polyelectrolyte.

Mechanistic study of the biosynthesis of R-phenylacetylcarbinol by acetohydroxyacid synthase enzyme using hybrid quantum mechanics/molecular mechanics simulations.

The biosynthesis of R-phenylacetylcarbinol (R-PAC) by the acetohydroxy acid synthase, (AHAS) is addressed by molecular dynamics simulations (MD), hybrid quantum mechanics/molecular mechanics (QM/MM), and QM/MM free energy calculations. The results show the reaction starts with the nucleophilic attack of the C2α atom of the HEThDP intermediate on the C atom of the carbonyl group of benzaldehyde substrate via the formation of a transition state (TS1) with the HEThDP intermediate under 4'-aminopyrimidium (APH) form. The calculated activation free energy for this step is 17.

Mechanistic study of the biosynthesis of R-phenylcarbinol by acetohydroxyacid synthase enzyme using hybrid quantum mechanics/molecular mechanics simulations.

The biosynthesis of R-phenylacetylcarbinol (R-PAC) by the acetohydroxy acid synthase, (AHAS) is addressed by molecular dynamics simulations (MD), hybrid quantum mechanics/molecular mechanics (QM/MM), and QM/MM free energy calculations. The results show the reaction starts with the nucleophilic attack of the C2α atom of the HEThDP intermediate on the C atom of the carbonyl group of benzaldehyde substrate via the formation of a transition state (TS1) with the HEThDP intermediate under 4'-aminopyrimidium (APH) form. The calculated activation free energy for this step is 17.

Mercury accumulation in sediments and seabird feathers from the Antarctic Peninsula.

In an effort to assess the impact of mercury in the Antarctic Peninsula, we conducted ecotoxicological research in this region during the summer of 2012 and 2013. The objectives were to assess: (a) mercury levels in sediment samples; (b) mercury accumulation in Antarctic seabird feathers: Catharacta lonnbergi (brown skua), Pygoscelis papua (gentoo penguin) and Pygoscelis antarctica (chinstrap penguin); and (c) biomagnification (BMF predator/prey) and biota sediment accumulation (BSAF skuas/sediment) factors. Mercury concentrations in sediment were relatively low.

Computer-assisted study on the reaction between pyruvate and ylide in the pathway leading to lactyl-ThDP.

In this study the formation of the lactyl-thiamin diphosphate intermediate (L-ThDP) is addressed using density functional theory calculations at X3LYP/6-31++G(d,p) level of theory. The study includes potential energy surface scans, transition state search, and intrinsic reaction coordinate calculations. Reactivity is analyzed in terms of Fukui functions.

Screening assay for oxidative stress in a feline astrocyte cell line, G355-5.

An often-suggested mechanism of virus induced neuronal damage is oxidative stress. Astrocytes have an important role in controlling oxidative stress of the Central Nervous System (CNS). Astrocytes help maintain a homeostatic environment for neurons as well as protecting neurons from Reactive Oxygen Species (ROS).

Pharmacogenomic approach reveals a role for the x(c)- cystine/glutamate antiporter in growth and celastrol resistance of glioma cell lines.

The x(c)(-) cystine/glutamate antiporter has been implicated in GSH-based chemoresistance because it mediates cellular uptake of cystine/cysteine for sustenance of intracellular GSH levels. Celastrol, isolated from a Chinese medicinal herb, is a novel heat shock protein 90 (Hsp90) inhibitor with potent anticancer activity against glioma in vitro and in vivo. In search of correlations between growth-inhibitory potency of celastrol in NCI-60 cell lines and microarray expression profiles of most known transporters, we found that expression of SLC7A11, the gene encoding the light chain subunit of x(c)(-), showed a strong negative correlation with celastrol activity.