Ab initio study of (13)C(alpha) chemical shift anisotropy tensors in peptides

This study reports magnitudes and the orientation of the (13)C(alpha) chemical shift anisotropy (CSA) tensors of peptides obtained using quantum chemical calculations. The dependency of the CSA tensor parameters on the energy optimization of hydrogen atom positions and hydrogen bonding effects and the use of zwitterionic peptides in the calculations are examined. Our results indicate that the energy optimization of the hydrogen atom positions in crystal structures is necessary to obtain accurate CSA tensors. The inclusion of intermolecular effects such as hydrogen bonding in the calculations provided better agreement between the calculated and experimental values; however, the use of zwitterionic peptides in calculations, with or without the inclusion of hydrogen bonding, did not improve the results. In addition, our calculated values are in good agreement with tensor values obtained from solid-state NMR experiments on glycine-containing tripeptides. In the case of peptides containing an aromatic residue, calculations on an isolated peptide yielded more accurate isotropic shift values than the calculations on extended structures of the peptide. The calculations also suggested that the presence of an aromatic ring in the extended crystal peptide structure influences the magnitude of the delta(22) which the present level of ab initio calculations are unable to reproduce.     

Proteomic analysis reveals platelet factor 4 and beta-thromboglobulin as prognostic markers in severe acute respiratory syndrome

Previously, we reported that proteomic fingerprints were present in sera of patients with severe acute respiratory syndrome (SARS), and could separate patients into subgroups with different prognoses. In the present study, we examined the prognostic values of the SARS-associated proteomic features by biostatistical analysis, and deciphered the identities of those with prognostic values. Data of 20 SARS-associated serum proteomic features and ten serological variables from 38 SARS adult patients before treatment were subjected to multivariate logistic regression. Proteomic features of m/z 6634, m/z 7769, m/z 8635, and m/z 8865 were identified as independent prognostic markers. After purification by cation-exchange chromatography and gel electrophoresis, proteomic features of m/z 7769 and m/z 8865 were found to be platelet factor 4 (PF4) and beta-thromboglobulin (beta-TG) by tandem mass spectrometry, respectively. The associations of decreased serum PF4 and increased serum beta-TG levels with poor prognosis were confirmed by Western blot. Previous studies suggest that PF4 and beta-TG are involved in the pathogenesis of acute respiratory distress syndrome (ARDS) in a negative and positive way, respectively. Our results suggest that PF4 and beta-TG may also play similar roles in the development of ARDS in SARS patients.     

Intramolecular azide-diene cycloadditions. An approach to fused bicyclic 3-pyrrolines based on a one-pot nitrene-diene cycloaddition equivalent.

Cyclization of heterosubstituted ω-azidodienes 11 provides fused bicyclic 3-pyrrolines 12 in one operation. These pyrrolines are potentially useful intermediates for natural products synthesis, as illustrated by further functionalization.     

Introduction of a New Devices for Sampling Organic Pollutants

A new mimic biological sampling devices, which consisted of lipid-containing semipermeable-membrane (SPMD) for sampling organic pollutants has been introduced.     

Tetrapyrrole derivatives substituted with ferrocenylethynyl moieties. synthesis and electrochemical studies

Up to eight redox-active ferrocenyl units have been incorporated, through the unsaturated ethynyl linkers, on the periphery of a series of cyclic tetrapyrrole derivatives including zinc(II) phthalocyanine and 2,3-naphthalocyanine, and nickel(II) meso-diphenylporphyrin. The synthesis of the former two macrocycles 4 and 7 involves the Sonogashira coupling reaction of ferrocenylethyne with 4,5-dichlorophthalonitrile (1) or 6,7-dibromonaphthalonitrile (5), respectively, followed by a base-promoted cyclization. The meso-bis(ferrocenylethynyl)porphyrin 11 has been prepared from the dibromo analogue 10 also by a palladium-catalyzed coupling reaction. These novel macrocyclic compounds have been spectroscopically and electrochemically characterized. As revealed by cyclic voltammetry, the ferrocenyl moieties appear to be electrochemically independent in these complexes and there is no significant electronic coupling among the iron(II) centers.     

Structure dependent sampling in compressed sensing: Theoretical guarantees for tight frames

Many of the applications of compressed sensing have been based on variable density sampling, where certain sections of the sampling coefficients are sampled more densely. Furthermore, it has been observed that these sampling schemes are dependent not only on sparsity but also on the sparsity structure of the underlying signal. This paper extends the result of Adcock, Hansen, Poon and Roman (arXiv:1302.0561, 2013) [2] to the case where the sparsifying system forms a tight frame. By dividing the sampling coefficients into levels, our main result will describe how the amount of subsampling in each level is determined by the local coherences between the sampling and sparsifying operators and the localized level sparsities – the sparsity in each level under the sparsifying operator.     

Isometries for Ky Fan norms between matrix spaces

We characterize linear maps between different rectangular matrix spaces preserving Ky Fan norms.

     

Spanning Trails Connecting Given Edges

Suppose that is the set of connected graphs such that a graph G if and only if G satisfies both (F1) if X is an edge cut of G with |X|3, then there exists a vertex v of degree |X| such that X consists of all the edges incident with v in G, and (F2) for every v of degree 3, v lies in a k-cycle of G, where 2k3.In this paper, we show that if G and (G)3, then for every pair of edges e,fE(G), G has a trail with initial edge e and final edge f which contains all vertices of G. This result extends several former results.     

A Flexible On-line Scheduling Algorithm for Batch Machine with Infinite Capacity

We study on-line scheduling on a batch machine with infinite capacity. We present a flexible on-line scheduling algorithm that aims at minimizing the makespan and achieves the optimal competitive ratio of . This research is substantially supported by a grant from City University of Hong Kong (Grant No. 7001119). The second author is supported by this grant and by the Natural Science Foundation of China.     

Lexicographic TAF Algebras

Lexicographic TAF algebras constitute a class of triangular AF
algebras which are determined by a countable ordered set , a dimension function, and a third parameter. While some of the important examples of TAF algebras belong to the class, most algebras in this class have not been studied. The semigroupoid of the algebra, the lattice of invariant projections, the Jacobson radical, and for some cases the automorphism group are computed. Necessary and sufficient conditions for analyticity are given. The results often involve the order properties of the set .