Solution Structure and Constrained Molecular Dynamics Study of Vitamin B12 Conjugates of the Anorectic Peptide PYY(3–36)

Vitamin B₁₂–peptide conjugates have considerable therapeutic potential through improved pharmacokinetic and/or pharmacodynamic properties imparted on the peptide upon covalent attachment to vitamin B₁₂ (B₁₂). There remains a lack of structural studies investigating the effects of B₁₂ conjugation on peptide secondary structure. Determining the solution structure of a B₁₂–peptide conjugate or conjugates and measuring functions of the conjugate(s) at the target peptide receptor may offer considerable insight concerning the future design of fully optimized conjugates. This methodology is especially useful in tandem with constrained molecular dynamics (MD) studies, such that predictions may be made about conjugates not yet synthesized. Focusing on two B₁₂ conjugates of the anorectic peptide PYY(3–36), one of which was previously demonstrated to have improved food intake reduction compared with PYY(3–36), we performed NMR structural analyses and used the information to conduct MD simulations. The study provides rare structural insight into vitamin B₁₂ conjugates and validates the fact that B₁₂ can be conjugated to a peptide without markedly affecting peptide secondary structure.     

Laboratory measurements of light scattering properties of kaolinite dust at 532 nm

Light scattering by kaolinite dust samples at 532 nm is studied using a newly developed laboratory apparatus. During the experiments, dust samples are suspended in water, aerosolized by a nebulizer, and then injected into the scattering zone, with or without going through a diffusion drier, to generate either dried dust particles or water droplets with dust inclusions. The light source is a dual wavelength (532 and 1064 nm) diode-pumped solid state laser. Light scattered by an ensemble of particles is collected by a charge-coupled device (CCD) camera, which is mounted on the rotating arm of a stepper motor. The stepper motor rotates the CCD to cover the scattering angle range from 3° to 177°. Polarized scattering light is measured for the horizontally and vertically polarized incident light. The apparatus is calibrated, using pure water droplets as the scattering media. The response function with respect to the scattering angle is obtained by comparing the measurements with Lorenz–Mie calculations and then used in the later data analysis. Measurements show that the backward scattering features of the water droplets are smoothened due to their dust inclusions. Numerical simulations and measurements are extensively compared and discussed. It is found that the Lorenz–Mie theory is inadequate to reproduce the scattering phase functions of either dust particles or water droplets with dust inclusions. A nonspherical aggregate model is applied to simulate the scattering phase functions. The simulation is able to reproduce the overall scattering features; however, substantial discrepancies still exist due to uncertainties in particle shape and refractive index.

Copyright © 2018 American Association for Aerosol Research     

Assessing the value of information of data‐centric activities in the chemical processing industry 4.0

The quality of information generated in data‐driven empirical studies is of central importance in Industry 4.0. However, despite the undeniable and widely accepted importance, not sufficient attention has been devoted to its rigorous assessment and analysis. Consequently, if information quality cannot be measured, it also cannot be improved, and therefore current efforts for extracting value from big data empirical studies and data collectors are exposed to the risk of generating limited findings and insights, leading to suboptimal solutions. In this article, we describe and apply a framework for evaluating, analyzing and improving the quality of information generated in empirical studies called InfoQ, in the context of the Chemical Processing Industry (CPI). This systematic framework can be used by anyone involved in data‐driven activities, irrespectively of the context and specific goals. The application of InfoQ framework to several case studies is described in detail, to illustrate its practical relevance. © 2018 American Institute of Chemical Engineers AIChE J, 64: 3868–3881, 2018     

DDI-microFIA--A readily configurable microarray-fluorescence immunoassay based on DNA-directed immobilization of proteins

We describe a chip-based immunoassay for multiplex antigen detection, based on the self-assembly of semi-synthetic DNA-protein conjugates to generate an easily configurable protein microarray. The general principle of this microarray-fluorescence immunoassay (microFIA) is similar to that of a two-sided (sandwich) immunoassay. However, covalent single-stranded DNA-streptavidin conjugates are employed for the efficient immobilization of biotinylated capture antibodies through hybridization to complementary surface-bound DNA oligomers. In a model system, we use the DNA-directed immobilization (DDI) of antibodies to generate an antibody microarray for the parallel detection of the tumor marker human carcinoembryonic antigen (CEA), recombinant mistletoe lectin rViscumin (rVis), ceruloplasmin (CEP), and complement-1-inactivator (C1A) in human blood serum samples. Detection limits down to 400 pg mL(-1) are reached. In addition, we describe a method for the internal standardization of protein microarray analyses, based on the simultaneous measurement of constant amounts of the blood proteins CEP and C1 A, intrinsically present in human serum, to compensate for interexperimental variations usually occurring in microarray analyses. The standardization leads to a significantly higher data reliability and reproducibility in intra- and interassay measurements. We further demonstrate that the DDI-microFIA can also be carried out in a single step by tagging of the analyte simultaneously with both capture and detection antibody and subsequent immobilization of the immunocomplex formed, on the DNA microarray capture matrix. This protocol significantly reduces handling time and costs of analysis.     

Ozone Contactor Hydrodynamics

Tracer tests were conducted at the 6,000 pounds of ozone per day Tucson, CAP Water Treatment Plant in Tucson, Arizona. The tests were designed to determine T₁₀ values through the contactors at various operating conditions. The tests were modeled using three techniques. Peclet Number was calculated for each of the runs, which would indicate the hydrodynamic conditions inside the ozone contactor. The results indicated that the increase in water flow rate and the number of cells with gas flow increased Peclet Number. The flow rate of liquid seemed to impact the Peclet Number more than gas flow. The headloss in each cell appeared to be important in controlling the distribution of liquid and gas through the cell. A correlation was developed between the product of gas and liquid phase Reynolds Number and Peclet Number.     

Conversion of 4-Methylanisole Catalyzed by Pt/γ-Al<Subscript>2</Subscript>O<Subscript>3</Subscript> and by Pt/SiO<Subscript>2</Subscript>-Al<Subscript>2</Subscript>O<Subscript>3</Subscript>: Reaction Networks and Evidence of Oxygen Removal

Abstract  

The conversion of 4-methylanisole, a prototypical bio-oil compound, was catalyzed by Pt/Al₂O₃, Pt/SiO₂-Al₂O₃, or HY zeolite at 573 K and atmospheric pressure. More than a dozen products were formed with each catalyst, the most abundant being 4-methylphenol, 2,4-dimethylphenol, and 2,4,6-trimethylphenol; toluene was also a major product when the catalyst was supported platinum with H₂ as a co-reactant. 4-Methylphenol was the only methylphenol isomer formed in significant yields, which indicates that migration of the methyl group on the aromatic ring is not significant under the selected reaction conditions. The data determine approximate reaction networks including reactions forming 4-methylphenol, 2,4-dimethylphenol, and toluene as primary products. The kinetically significant reaction classes were transalkylation, observed with all three catalysts, and hydrogenolysis (including hydrodeoxygenation) and hydrogenation, observed only with the platinum-containing catalysts operating in the presence of H₂. Data such as those reported here provide a starting point for predicting the conversion of whole bio-oils for removal of oxygen and upgrading of fuel properties.     

Gd Mössbauer effect and magnetic properties of GdCo5-χGaχ

We have investigated the effect of Ga substitution on the magnetic properties and the ¹⁵⁵Gd Mössbauer spectra of GdCo₅. A substantial increase was observed in the values of the electric field gradient derived from the quadrupole splitting of the spectra. This was ascribed to a preferred substitution of Ga into the 2c Co site in GdCo₅. This preferred Ga substitution also led to a change in the easy magnetization direction from parallel to the c axis (GdCo₅) to perpendicular to the c axis (GdCo₃Ga₂). Increasing the amount of Ga substitution was found to decrease strongly the magnetic ordering temperature and the Co-induced transferred Gd hyperfine field in the series GdCo_5-χGa_χ.