Low temperature X-ray structures of two crystalline forms (I) and (II) of the pyrimidine derivative and sodium channel blocker BW1003C87: 5-(2,3,5-trichlorophenyl)-2,4-diaminopyrimidine

The X-ray crystal structures of two crystalline forms of 5-(2,3,5-trichlorophenyl)-2,4-diaminopyrimidine, C10H7Cl3N4 (code name BW1003C87) (I) and (II), have been carried out at liquid nitrogen temperature. A detailed comparison of the two structures is given. Both are centrosymmetric, with structure (I) in the triclinic space group P (1) over bar unit cell a = 6.4870(10), b = 9.216(2), c = 12.016(2) angstrom, alpha = 75.78(3)degrees, beta = 89.95(3)degrees, gamma = 83.45(3)degrees, V = 691.5(2) angstrom(3), Z = 2 and density (calculated) = 1.544 Mg/m(3); and (II) in the monoclinic space group P2(1)/c, unit cell a = 12.000(2), b = 7.518(2), c = 13.450(3) angstrom, beta = 97.87(3)degrees, V = 1202.0(5) angstrom(3), Z = 4, Density (calculated) = 1.600 Mg/m(3). Structure (I) includes a solvated CH3OH in the lattice. Final R indices [I > 2sigma(I)] are R1 = 0.0427, wR2 = 0.1075 for (I) and R1 = 0.0487, wR2 = 0.1222 for (II). R indices (all data) are R1 = 0.0470, wR2 = 0.1118 for (I) and R1 = 0.0623, wR2 = 0.1299 for (II). 5-Phenyl-2,4 diaminopyrimidine and 6-phenyl-1,2,4 triazine derivatives, which include lamotrigine (3,5-diamino-6-(2,3-dichlorophenyl)-1,2,4-triazine), have been investigated for some time for their effects on the central nervous system. Both lamotrigine and 5-(2,3,5-trichlorophenyl)-2,4-diaminopyrimidine (code name BW1003C87), the subject of the present study, are anticonvulsant as well as neuroprotective in models of brain ischaemia and in a model of white matter ischaemia. BW1003C87 is a sodium channel blocker which also reduces the release of the neurotransmitter glutamate. The three dimensional structures reported here form part of a newly developed data base for the detailed investigation of members of this drug family and their biological activities.

Structure and denaturation of 4-chlorobenzoyl coenzyme A dehalogenase from Arthrobacter sp. strain TM-1

The secondary structure of the trimeric protein 4-chlorobenzoyl coenzyme A dehalogenase from Arthrobacter sp. strain TM-1, the second of three enzymes involved in the dechlorination of 4-chlorobenzoate to form 4-hydroxybenzoate, has been examined. E(mM) for the enzyme was 12.59. Analysis by circular dichroism spectrometry in the far uv indicated that 4-chlorobenzoyl coenzyme A dehalogenase was composed mostly of alpha-helix (56%) with lesser amounts of random coil (21%), beta-turn (13%) and beta-sheet (9%). These data are in close agreement with a computational prediction of secondary structure from the primary amino acid sequence, which indicated 55.8% alpha-helix, 33.7% random coil and 10.5% beta-sheet; the enzyme is, therefore, similar to the 4-chlorobenzoyl coenzyme A dehalogenase from Pseudomonas sp. CBS-3. The three-dimensional structure, including that of the presumed active site, predicted by computational analysis, is also closely similar to that of the Pseudomonas dehalogenase. Study of the stability and physicochemical properties revealed that at room temperature, the enzyme was stable for 24 h but was completely inactivated by heating to 60 degrees C for 5 min; thereafter by cooling at 1 degrees C min(-1) to 45 degrees C, 20.6% of the activity could be recovered. Mildly acidic (pH 5.2) or alkaline (pH 10.1) conditions caused complete inactivation, but activity was fully recovered on returning the enzyme to pH 7.4. Circular dichroism studies also indicated that secondary structure was little altered by heating to 60 degrees C, or by changing the pH from 7.4 to 6.0 or 9.2. Complete, irreversible destruction of, and maximal decrease in the fluorescence yield of the protein at 330-350 nm were brought about by 4.5 M urea or 1.1 M guanidinium chloride. Evidence was obtained to support the hypothetical three-dimensional model, that residues W140 and W167 are buried in a non-polar environment, whereas W182 appears at or close to the surface of the protein. At least one of the enzymes of the dehalogenase system (the combined 4-chlorobenzoate:CoA ligase, the dehalogenase and 4-hydroxybenzoyl coenzyme A thioesterase) appears to be capable of association with the cell membrane.

Stochastic protein folding simulation in the three-dimensional HP-model

We present results from three-dimensional protein folding simulations in the HP-model on ten benchmark problems. The simulations are executed by a simulated annealing-based algorithm with a time-dependent cooling schedule. The neighbourhood relation is determined by the pull-move set. The results provide experimental evidence that the maximum depth D of local minima of the underlying energy landscape can be upper bounded by D < n(2/3). The local search procedure employs the stopping criterion (In/delta)(D/gamma) where m is an estimation of the average number of neighbouring conformations, gamma relates to the mean of non-zero differences of the objective function for neighbouring conformations, and 1-delta is the confidence that a minimum conformation has been found. The bound complies with the results obtained for the ten benchmark problems. (c) 2008 Elsevier Ltd. All rights reserved.

One-dimensional particle simulation of the filamentation instability: Electrostatic field driven by the magnetic pressure gradient force

Two counterpropagating cool and equally dense electron beams are modeled with particle-in-cell simulations. The electron beam filamentation instability is examined in one spatial dimension, which is an approximation for a quasiplanar filament boundary. It is confirmed that the force on the electrons imposed by the electrostatic field, which develops during the nonlinear stage of the instability, oscillates around a mean value that equals the magnetic pressure gradient force. The forces acting on the electrons due to the electrostatic and the magnetic field have a similar strength. The electrostatic field reduces the confining force close to the stable equilibrium of each filament and increases it farther away, limiting the peak density. The confining time-averaged total potential permits an overlap of current filaments with an opposite flow direction.

Decoherence-based exploration of d-dimensional one-way quantum computation: Information transfer and basic gates

We study the effects of amplitude and phase damping decoherence in d-dimensional one-way quantum computation. We focus our attention on low dimensions and elementary unidimensional cluster state resources. Our investigation shows how information transfer and entangling gate simulations are affected for d >= 2. To understand motivations for extending the one-way model to higher dimensions, we describe how basic qudit cluster states deteriorate under environmental noise of experimental interest. In order to protect quantum information from the environment, we consider encoding logical qubits into qudits and compare entangled pairs of linear qubit-cluster states to single qudit clusters of equal length and total dimension. A significant reduction in the performance of cluster state resources for d > 2 is found when Markovian-type decoherence models are present.

Vis-á-Vis-á-Vis. The Three-dimensional and artistic view of a problem

ANPO (A Non-predefined Outcome) is an an art-making methodology that employs structuralist theory of language (Saussure, Lacan, Foucault) combined with Hegel’s dialectic and the theory of creation of space by Lefebvre to generate spaces of dialogue and conversation between community members and different stakeholders. These theories of language are used to find artistic ways of representing a topic that community members have previously chosen. The topic is approached in a way that allows a visual, aural, performative and gustative form. To achieve this, the methodology is split in four main steps: step 1 ‘This is not a chair’, Step 2 ‘The topic’, Step 3 ‘ Vis-á-vis-á-vis’ and step 4. ‘Dialectical representation’ where the defined topic is used to generate artistic representations.The step 1 is a warm up exercise informed by the Rene Magritte painting ‘This is not a Pipe’. This exercise aims to help the participants to see an object as something else than an object but as a consequence of social implications. Step 2, participants choose a random topic and vote for it. The artist/facilitator does not predetermine the topic, participants are the one who propose it and choose it. Step 3, will be analysed in this publication and finally step 4, the broken down topic is taken to be represented and analysed in different ways. 

The persistence of the HgCl2 molecule in five new compounds in the system (NH4)(w)HgxCly(H2O)(z) with w : x : y : z=1 : 5 : 11 : 0, 2 : 3 : 8 : 1, 4 : 3 : 10 : 2, 2 : 1 : 4 : 1, and 10 : 3 : 16 : 0

Five new compounds in the system (NH4)Cl/HgCl2/H2O have been obtained as colourless single crystals, (NH4)Hg5Cl11, (NH4)(2)Hg3Cl8(H2O), (NH4)(4)Hg3Cl10(H2O)(2), (NH4)(2)HgCl4(H2O), and (NH4)(10)Hg3Cl16. In all of these, as in HgCl2 itself, (almost) linear HgCl2 molecules persist with Hg-Cl distances varying from 229 to 236 pm. In (NH4)(10)Hg3Cl16 there are also tetrahedra [HgCl4] with d(Hg-Cl) = 247 pm present. If larger Hg-Cl distances (of up to 340 pm) are considered as belonging to the coordination sphere of Hg-II, the structures may be described as consisting of isolated octahedra and tetrahedra as in (NH4)(10)Hg3Cl16, edge-connected chains as in (NH4)(2)HgCl4(H2O), edge-connected chains and layers of octahedra as in (NH4)(4)Hg3Cl10(H2O)(2), corrugated layers of edge-connected octahedra as in (NH4)(2)Hg3Cl8(H2O), and, finally, a three-dimensional network of connected six- and seven-coordinate Hg-Cl polyhedra as in (NH4)Hg5Cl11. The water molecules are never attached to Hg-II. The (NH4)(+) cations, and sometimes Cl- anions, play a role for electroneutrality only.

Twist localizes three-dimensional patterns

A mechanism or the localization of spatially periodic,self-oganized patterns in anisotropic media which requires systems extended in all three spatial dimensions is presented: When the anisotropy axis is twisted, the pattern becomes localized in planes parallel to the anisotropy axis. An analytical description of the effect is developed, and used to interpret recent experiments in the high-frequency regime of electroconvection by Bohatsch and Stannarius [Phys. Rev. E 60, 5591 (1999)]. The localization width is found to be of the order of magnitude of the geometrical average of the pattern wavelength and the inverse twist.

Detailed analytical investigation of magnetic field line random walk in turbulent plasmas: I. Two-component slab/two-dimensional turbulence

The random displacement of magnetic field lines in the presence of magnetic turbulence in plasmas is investigated from first principles. A two-component (slab/two-dimensional composite) model for the turbulence spectrum is employes. An analytical investigation of the asymptotic behavior of the field-line mean square displacement (FL-MSD) is carried out. It is shown that the magnetic field lines behave superdifusively for every large values of the position variable z, since the FL-MSD sigma varies as sigma similar to z(4/3). An intermediate diffusive regime may also possible exist for finite values of z under conditions which are explicitly determined in terms of the intrinsic turbulent plasma parameters. The superdiffusie asymptotic result is confirmed numerically via an iterative algorithm. The relevance to previous resuslts is discussed.

One Dimensional Modeling of a Turbogenerating Spark Ignition Engine Operating on Biogas

Turbocompounding is generally regarded as the process of recovering a proportion of the exhaust gas energy from a reciprocating engine and applying it to the output power of the crankshaft. In conventional turbocompounding, the power turbine has been mechanically connected to the crankshaft but now a new method has emerged. Recent advances in high speed electrical machines have enabled the power turbine to be coupled to an electric generator. Decoupling the power turbine from the crankshaft and coupling it to a generator allows the power electronics to control the turbine speed independently in order to optimize the turbine efficiency for different engine operating conditions.