Crystal structure of the 4-chromanone derivative.

The title compound was extracted from a natural product and its structure was characterized by an X-ray diffraction method. It crystallizes in the tetragonal space group P41 with cell parameters a = 15.832(10)A, c = 11.622(10)A, Z = 4; the final residual factor is R1 = 0.0769. The structure has both intra and intermolecular hydrogen bonds.     

A sequential injection system for the spectrophotometric determination of calcium, magnesium and alkalinity in water samples.

A sequential injection methodology for the spectrophotometric determination of calcium, magnesium and alkalinity in water samples is proposed. A single manifold is used for the determination of the three analytes, and the same protocol sequence allows the sequential determination of calcium and magnesium (the sum corresponds to the water hardness). The determination of both metals is based on their reaction with cresolphtalein complexone; mutual interference is minimized by using 8-hydroxyquinoline for the determination of calcium and ethylene glycol-bis(beta-aminoethyl ether)-N,N,N',N'-tetraacetic acid (EGTA) for the determination of magnesium. Alkalinity determination is based on a reaction with acetic acid, and corresponding color change of Bromcresol Green. Working ranges of 0.5 - 5 mg dm(-3) for Ca, 0.5 - 10 mg dm(-3) for Mg, and 10 - 100 mg HCO3- dm(-3), for alkalinity have been achieved. The results for water samples were comparable to those of the reference methods and to a certified reference water sample. RSDs lower than 5% were obtained, a low reagent consumption and a reduced volume of effluent have been accomplished. The determination rate for calcium and magnesium is 80 h(-1), corresponding to 40 h(-1) per element, while 65 determinations of alkalinity per hour could be carried out.     

Preparation and characterization of finely dispersed drugs. 5. Ethyl 3,5-di(acetylamino)-2,4,6-triiodobenzoate

Controlled precipitation of the diagnostic imaging agent ethyl 3,5-di(acetylamino)-2,4,6-triiodobenzoate has been used to produce fine particles of various sizes, morphologies, and degrees of crystallinity, which depended on experimental conditions. In addition, two distinct polymorphic forms of the drug have been fully characterized by single crystal X-ray diffraction studies, and evidence for a third polymorph was also observed. Some of the so prepared dry particles were coated with a thin layer of silica.     

Non-protein amino acids in peptide design

An overview of the use of non-protein amino acids in the design of conformationally well-defined peptides, based on work from the author’s laboratory, is discussed. The crystal structures of several designed oligopeptides illustrate the useα-aminoisobutyric acid (Aib) in the construction of helices, D-amino acids in the design of helix termination segments and^DPro-Xxx segments for nucleating ofβ-hairpin structures.β- andγ-amino acid residues have been used to expand the range of designed polypeptide structures. Dedicated to Professor C N R Rao on his 70th birthday     

Fold‐2‐covering triangular embeddings

For a graph G and a positive integer m, G_(m) is the graph obtained from G by replacing every vertex by an independent set of size m and every edge by m² edges joining all possible new pairs of ends. If G triangulates a surface, then it is easy to see from Euler's formula that G_(m) can, in principle, triangulate a surface. For m prime and at least 7, it has previously been shown that in fact G_(m) does triangulate a surface, and in fact does so as a “covering with folds” of the original triangulation. For m = 5, this would be a consequence of Tutte's 5‐Flow Conjecture. In this work, we investigate the case m = 2 and describe simple classes of triangulations G for which G₍₂₎ does have a triangulation that covers G “with folds,” as well as providing a simple infinite class of triangulations G of the sphere for which G₍₂₎ does not triangulate any surface. © 2003 Wiley Periodicals, Inc. J Graph Theory 43: 79–92, 2003     

Three-dimensional structure of Saccharomyces cerevisiae inorganic pyrophosphatase complexed with cobalt and phosphate ions

Crystals of Saccharomyces cerevisiae inorganic pyrophosphatase suitable for X-ray diffraction study were grown by cocrystallization of the enzyme with cobalt chloride and imidodiphosphate. Saccharomyces cerevisiae is a metal-dependent enzyme which catalyzes hydrolysis of inorganic pyrophosphate to orthophosphate. The three-dimensional structure of this enzyme was solved by the molecular-replacement method and refined at 1.8 Å resolution to an R factor of 19.5%. Cobalt and phosphate ions were revealed in the active centers of both identical subunits (A and B) of the pyrophosphatase molecule. In subunit B, a water molecule was found between two cobalt ions. It is believed that this water molecule acts as an attacking nucleophile in the enzymatic cleavage of the pyrophosphate bond. It was demonstrated that cobalt ions and a phosphate group occupy only part of the potential binding sites (two chemically identical and crystallographically independent subunits have different binding sites). The arrangement of ligands and the structure of the nucleophile-binding site are discussed in relation to the mechanism of action of the enzyme and the nature of the metal activator.     

Karhunen–Loeve representations of turbulent channel flows using the method of snapshots

For three‐dimensional flows with one inhomogeneous spatial coordinate and two periodic directions, the Karhunen–Loeve procedure is typically formulated as a spatial eigenvalue problem. This is normally referred to as the direct method (DM). Here we derive an equivalent formulation in which the eigenvalue problem is formulated in the temporal coordinate. It is shown that this so‐called method of snapshots (MOS) has some numerical advantages when compared to the DM. In particular, the MOS can be formulated purely as a matrix composed of scalars, thus avoiding the need to construct a matrix of matrices as in the DM. In addition, the MOS avoids the need for so‐called weight functions, which emerge in the DM as a result of the non‐uniform grid typically employed in the inhomogeneous direction. The avoidance of such weight functions, which may exhibit singular behaviour, guarantees satisfaction of the boundary conditions. The MOS is applied to data sets recently obtained from the direct simulation of turbulence in a channel in which viscoelasticity is imparted to the fluid using a Giesekus model. The analysis reveals a steep drop in the dimensionality of the turbulence as viscoelasticity is increased. This is consistent with the results that have been obtained with other viscoelastic models, thus revealing an essential generic feature of polymer‐induced drag reduced turbulent flows. Published in 2006 by John Wiley & Sons, Ltd.     

A grid‐free upwind relaxation scheme for inviscid compressible flows

A new grid‐free upwind relaxation scheme for simulating inviscid compressible flows is presented in this paper. The non‐linear conservation equations are converted to linear convection equations with non‐linear source terms by using a relaxation system and its interpretation as a discrete Boltzmann equation. A splitting method is used to separate the convection and relaxation parts. Least squares upwinding is used for discretizing the convection equations, thus developing a grid‐free scheme which can operate on any arbitrary distribution of points. The scheme is grid free in the sense that it works on any arbitrary distribution of points and it does not require any topological information like elements, faces, edges, etc. This method is tested on some standard test cases. To explore the power of the grid‐free scheme, solution‐based adaptation of points is done and the results are presented, which demonstrate the efficiency of the new grid‐free scheme. Copyright © 2005 John Wiley & Sons, Ltd.     

Supersymmetric spin glass

The manifestly supersymmetric four-dimensional Wess-Zumino model with quenched disorder is considered at the one-loop level. The infrared fixed points of a beta function form the moduli space ℳ=RP ², where two types of phases are found: with and without replica symmetry. While the former phase possesses only a trivial fixed point, this point become unstable in the latter phase, which may be interpreted as a spin glass phase. Pis’ma Zh. éksp. Teor. Fiz. 65, No. 8, 657–662 (25 April 1997) Published in English in the original Russian journal. Edited by Steve Torstveit.