New advances in normal mode analysis of supermolecular complexes and applications to structural refinement

Normal mode analysis is an effective computational method for studying large-amplitude low-frequency molecular deformations that are ubiquitously involved in the functions of biological macromolecules, especially supermolecular complexes. The recent years have witnessed a substantial advance in methodology development in the field. This review is intended to summarize some of the important advances that enable one to simulate deformations of supermolecular complexes at expended resolution- and length-scales, with particular emphasis on the implications in structural refinement against low- to intermediate-resolution structural data such as those from electron cryomicroscopy and fibre diffraction.     

Ideal Topology on Effect Algebras

The ideals of effect algebras induce a topology on effect algebras. The operations and of effect algebras are continuous with respect to this topology.     

Self-assembly of CuS nanoparticles to solid,hollow, spherical and tubular structures in a simple aqueous-phase reaction

We report fabrication of CuS particles with solid, hollow, spherical and tubular structures in a simple aqueous system under microwave irradiation, employing CuSO₄ and Na₂S₂O₃ as the starting materials without assistance of any surfactant or template. Energy-dispersive X-ray analysis and an X-ray powder diffraction pattern proved that the product is hexagonal CuS phase. The morphologies of the product were observed by scanning electron microscopy and transmission electron microscopy. Some factors affecting the morphologies of the product are discussed. PACS 81.05.Hd; 81.07.Bc; 81.16.Be; 81.16.Dn; 81.20.Ka     

Determination of T1-spin-lattice relaxation time in a two-level system by continuous wave multiquantum electron paramagnetic resonance spectroscopy in a presence of tetrachromatic microwave irradiation

Applicability of continuous wave multiquantum EPR methods to study relaxation times at X-band is examined. Multiquantum transitions excited in a two-level system by tetrachromatic irradiation are used for these studies. The Bloch equation model is applied to simulate lineshapes of the three quantum transitions as a function of frequency difference between exciting fields. The dependence of multiquantum transition signals on relaxation times and microwave amplitude is shown. On this basis a method of deducing relaxation times from these signals is formulated. The case of a homogeneously and inhomogeneously broadened resonance line is considered. Two experimental methods are used to verify the proposed hypothesis: the X-band continuous wave multiquantum EPR with four frequencies microwave field and saturation recovery EPR. The values of T₁ obtained from CW MQ EPR and SR EPR are compared.     

Classification and asymptotic scaling of the light-cone wave-function amplitudes of hadrons

We classify the hadron light-cone wave-function amplitudes in terms of parton helicity, orbital angular momentum, and quark-flavor and color symmetries. We show in detail how this is done for the pion, meson, nucleon, and delta resonance up to and including three partons. For the pion and nucleon, we also consider four-parton amplitudes. Using the scaling law derived previously, we show how these amplitudes scale in the limit that all parton transverse momenta become large.Received: 16 October 2003, Published online: 29 January 2004     

Isospin-dependent relativistic microscopic optical potential in the Dirac Brueckner-Hartree-Fock method

There is growing evidence to suggest that the binding energy of nucleon in nuclear matter comes from a cancellation between large Lorentz scalar and vector potentials[1,2]. The relativistic approach has been of a great success in describing not only the ground state properties of stable nuclei, but also those of exotic nuclei. In the relativistic frame, the spin-orbit coupling can be deduced automatically, which is usually given by hand in the non-relativistic approach. The relativistic method…     

Biomimetic catalytic system driven by electron transfer for selective oxygenation of hydrocarbon

Hydrocarbon oxyfunctionalization is a crucial industrial process. Most metallic catalysts require higher temperatures and often show lower selectivities. One of the intellectual approaches is the mimicry for bio-oxidation. We have established a biomimetic system with a nonmetallic redox center, composed of anthraquinones, N-hydroxyphthalimide, and zeolite HY, for selective hydrocarbon oxygenation by molecular oxygen. Selectivity of 95.8% for acetophenone and 66.2% conversion were accomplished for oxygenation of ethylbenzene at temperatures as low as 80 degrees C. The redox cycle, driven by one-electron transfer and product orientation by Zeolite HY, opens up the possibility of mimicking bio-oxidation under mild conditions.     

Liquid-liquid extraction followed by solid-phase extraction for the determination of lipophilic pesticides in beeswax by gas chromatography-electron-capture detection and matrix-matched calibration

Analytical methods for the simultaneous analysis of lindane, chlorpyriphos, z-chlorfenvinphos, endosulfan A and B, 4,4'-DDE, 4,4'-TDE, acrinathrine, bromopropylate, tetradifon, coumaphos and fluvalinate in pure beeswax samples are studied. For the analysis of bleached beeswaxes, a liquid-liquid extraction with acetonitrile followed by a clean-up on polymeric cartridges is the best option in terms of recovery and precision. However, some interferences that hinder the identification and quantification of important varroacides are found when non-bleached beeswaxes are analyzed. The analysis of all compounds in the latter samples require a clean-up by coupling an ODS cartridge before the polymeric cartridge. Considerations about the influence of the matrix in the quantitative analysis by a classical external standard calibration are also made and the use of a matrix-matched calibration is advised. Recoveries resulted to be about 100% with coefficients of variation between 10% and 20% (n = 5) for concentrations of 0.5 and 5 mg/kg.     

Positive cooperativity in substrate binding of human prostatic acid phosphatase entrapped in AOT-isooctane-water reverse micelles

The kinetics of 1-naphthyl phosphate and phenyl phosphate hydrolysis, catalyzed by human prostatic acid phosphatase (PAP) entrapped in AOT-isooctane-water reverse micelles, has been studied over surfactant hydration degree (w0) range 5 to 35. Continuous spectrophotometric acid phosphatase assays, previously prepared, were employed. PAP was catalytically active over the whole w0 studied range. In order to determine steady-state reaction constants the experimental data were fitted to Hill rate equation. Positive cooperativity in substrate binding was observed, as it was earlier found in aqueous solutions. The extent of cooperativity (expressed as the value of the Hill cooperation coefficient h) increased from 1 to 4, when the micellar water-pool size was growing, at fixed enzyme concentration. In the plots of catalytic activity (kcat) versus w0, the maxima have been found at w0=10 (pH 5.6) and 23 (pH 3.8). It is suggested that catalytically active monomeric and dimeric PAP forms are entrapped in reverse micelles of w0=10 and 23, respectively.