Travelling wave ion mobility mass spectrometry studies of protein structure: biological significance and comparison with X-ray crystallography and nuclear magnetic resonance spectroscopy measurements

The three-dimensional conformation of a protein is central to its biological function. The characterisation of aspects of three-dimensional protein structure by mass spectrometry is an area of much interest as the gas-phase conformation, in many instances, can be related to that of the solution phase. Travelling wave ion mobility mass spectrometry (TWIMS) was used to investigate the biological significance of gas-phase protein structure. Protein standards were analysed by TWIMS under denaturing and near-physiological solvent conditions and cross-sections estimated for the charge states observed. Estimates of collision cross-sections were obtained with reference to known standards with published cross-sections. Estimated cross-sections were compared with values from published X-ray crystallography and nuclear magnetic resonance (NMR) spectroscopy structures. The cross-section measured by ion mobility mass spectrometry varies with charge state, allowing the unfolding transition of proteins in the gas phase to be studied. Cross-sections estimated experimentally for proteins studied, for charge states most indicative of native structure, are in good agreement with measurements calculated from published X-ray and NMR structures. The relative stability of gas-phase structures has been investigated, for the proteins studied, based on their change in cross-section with increase in charge. These results illustrate that the TWIMS approach can provide data on three-dimensional protein structures of biological relevance.     

Novel software for the assignment of peaks from tandem mass spectrometry spectra of synthetic polymers

Novel software has been developed to aid the interpretation of tandem mass spectrometry (MS/MS) data from synthetic polymers. The software is particularly focused toward aiding the end-group determination of these materials by significantly speeding up the interpretation process. This allows information on the initiator and/or chain transfer agents, used to generate the polymer, and the mechanism of termination to be inferred from the data much more rapidly. The software allows the validity of hypothesized structures to be rapidly tested by automatically annotating the data file using previously proposed fragmentation rules for synthetic polymers. Low-energy collision-induced dissociation (CID) data from methacrylate, styrene, and polyether oligomers are used as example data for the software. Exact-mass CID information was used to aid the understanding of the dissociation mechanism of the polymers. The software can use exact-mass data to provide more confidence in the results. The MS/MS results indicate that the fragmentation pathways are those previously proposed for these polymers.     

Sorption kinetics of uranium-238 and neptunium-237 on a glacial sediment

Studies of uptake of radionuclides by natural materials have shown that sorption may occur via fast equilibrium exchange and/or slow kinetic processes, which can be described using a series of box models. This paper describes the use of such models to evaluate the solid-solution partitioning of ²³⁸U and ²³⁷Np on a clay rich sediment. Experimental data are obtained using the batch sorption technique, which are then analysed using 1, 2, and 3 box kinetic models. Uptake of ²³⁸U is initially rapid, with approximately 90% sorbed within the first 30 minutes. Sorption continues, but at a slower rate. Uptake of ²³⁷Np is initially slower than U, with approximately 30% sorbed within the first 30 minutes. Sorption again continues, at a slower rate. Analysis of the experimental data indicates that sorption can be described using 2 and 3 box kinetic models. The results demonstrate that sorption of uranium and neptunium on clay rich sediments occurs via equilibrium and kinetically controlled pathways, with neptunium being controlled by kinetics to a greater extent than uranium. The 2 or 3 box model can describe sorption of neptunium, uranium requires the 3 box model.     

Highly effective direct synthesis of DMC from CH_3OH and CO_2 using novel Cu-Ni/C bimetallic composite catalysts

Novel Cu-Ni/C has been prepared and utilized as an efficient catalyst system in direct synthesis of DMC from CH3OH and CO2.     

Thermal degradation and isothermal crystalline behavior of poly（trimethylene terephthalate）

Poly(trimethylene terephthalate)(PTT) is an excellent fiber material.Its thermal degradation and isothermal crystalline behaviors were in this study investigated using thermogravimetric analysis(TGA),thermogravimetric analysis-Fourier transform infrared spectroscopy(TGA-FTIR) analysis,differential scanning calorimetry(DSC) and X-ray diffraction(XRD).The thermal degradation mechanism of PTT follows Mclafferty rearrangement principle.The PTTwithintrinsicviscosity(Ⅳ) of 0.74 dL/g has a maximum crystallinity...     

Design,synthesis and biological activity of some novel benzimidazole derivatives against Coxsackie virus B_3

A series of novel benzimidazole derivatives was synthesized and their anti-Coxsackie virus B_3(CVB_3) activity was evaluated in VERO cells.Compounds 9 and 10 exhibited better inhibitory activity than those of ribavirin(RBV) with IC_(50) values of 5.30 and 1.06μg/mL,respectively.     

An application of Tutte’s Theorem to 1-factorization of regular graphs of high degree

A well known conjecture in graph theory states that every regular graph of even order 2n and degree λ(2n), where λ≥1/2, is 1-factorizable. Chetwynd and Hilton [A.G. Chetwynd, A.J.W. Hilton, 1-factorizing regular graphs of high degree — An improved bound, Discrete Math. 75 (1989) 103-112] and, independently, Niessen and Volkmann [T. Niessen, L. Volkmann, Class 1 conditions depending on the minimum degree and the number of vertices of maximum degree, J. Graph Theory (2) 14 (1990) 225-246] proved the above conjecture under the assumption that . Since these results were published no significant or even partial improvement has been made in terms of lowering the bound on λ. We shall obtain here a partial improvement on λ. Specifically, using the original Chetwynd-Hilton approach and Tutte’s 1-Factor Theorem, we show that the above bound can be improved to , apart (possibly) from two families of exceptional cases. We then show, under the stronger assumption that λ≥λ^∗≈0.785, that one of the two families of exceptional cases cannot occur.     

List multicolorings of graphs with measurable sets

In an ordinary list multicoloring of a graph, the vertices are “colored” with subsets of pre‐assigned finite sets (called “lists”) in such a way that adjacent vertices are colored with disjoint sets. Here we consider the analog of such colorings in which the lists are measurable sets from an arbitrary atomless, semifinite measure space, and the color sets are to have prescribed measures rather than prescribed cardinalities. We adapt a proof technique of Bollobás and Varopoulos to prove an analog of one of the major theorems about ordinary list multicolorings, a generalization and extension of Hall's marriage theorem, due to Cropper, Gyárfás, and Lehel. © 2006 Wiley Periodicals, Inc. J Graph Theory 54: 179–193, 2007     

Fracture mechanics analysis of a rail-end bolt hole crack

Analytic and experimental investigations were conducted to establish the cause of a peculiar ridge feature observed on the fracture surface of a railroad rail-end bolt hole fatigue crack. Calculations are performed which indicate that the ridges were caused by the change in stress caused by the thermal expansion of the rails during each day of fatigue. The ridge features were closely reproduced by a novel laboratory experiment on a four-hole compact tension specimen.