Crystal Structure Determination and Mutagenesis Analysis of the Ene Reductase NCR

The crystal structure of the “ene” nicotinamide‐dependent cyclohexenone reductase (NCR) from Zymomonas mobilis (PDB ID: 4A3U) has been determined in complex with acetate ion, FMN, and nicotinamide, to a resolution of 1.95 Å. To study the activity and enantioselectivity of this enzyme in the bioreduction of activated α,β‐unsaturated alkenes, the rational design methods site‐ and loop‐directed mutagenesis were applied. Based on a multiple sequence alignment of various members of the Old Yellow Enzyme family, eight single‐residue variants were generated and investigated in asymmetric bioreduction. Furthermore, a structural alignment of various ene reductases predicted four surface loop regions that are located near the entrance of the active site. Four NCR loop variants, derived from loop‐swapping experiments with OYE1 from Saccharomyces pastorianus, were analysed for bioreduction. The three enzyme variants, P245Q, D337Y and F314Y, displayed increased activity compared to wild‐type NCR towards the set of substrates tested. The active‐site mutation Y177A demonstrated a clear influence on the enantioselectivity. The loop‐swapping variants retained reduction efficiency, but demonstrated decreased enzyme activity compared with the wild‐type NCR ene reductase enzyme.     

Simultaneous Detection of Positive and Negative Ions From Single Airborne Particles by Real-time Laser Mass Spectrometry

ABSTRACT

The instrumental setup used for simultaneous bipolar ion detection in on-line single-particle analysis by laser mass spectrometry is described. Particle size calibration has been performed using aerodynamic time-of-flight techniques. Mass spectra of several hundred ambient particles with aerodynamic diameters of 0.8 μm have been evaluated for statistical classification (Principal Components Analysis [PCA]) in order to identify main chemical components of the prominent particle classes.     

Mixed crystalline films of co-evaporated hydrogen- and fluorine-terminated phthalocyanines and their application in photovoltaic devices

Blends of organic electron and hole conductive materials are widely used for ambipolar charge carrier transport and photovoltaic cells. An obvious choice for donor–acceptor blends are organic semiconducting materials in their hydrogenated and fluorinated form, since they combine potentially suitable electronic properties with structural compatibility of the two constituents. This study focuses on the structural, optical, and electrical properties of blends using hydrogenated copper-phthalocyanine (H₁₆CuPc) in combination with its per-fluorinated version (F₁₆CuPc). Using X-ray scattering, scanning force microscopy and optical absorption measurements we show that mixed crystalline films are obtained by co-evaporation of the two materials. Electrical transport measurements reveal a profound reduction of the current for bipolar charge injection in mixed films. We discuss the formation of self-trapped charge transfer excitons as possible explanation for this unexpected behaviour, which impedes the usability of this system in photovoltaic cells.     

Synchronous Motors with Cylindrical Rotors for the Petrochemical Industry

An important role is played by the compressor in the petrochemical industry. Typical high-speed compressor drivers are turbines and induction and synchronous motors. The cylindrical-rotor synchronous motor and its application as a high-speed compressor driver is discussed. Important tasks within the production processes of the petrochemical industry include gas liquefaction, compression, refrigeration, and heat recovery. Compressor drive systems constitute important components in plants for such processes. In the past, large high-speed radial and axial compressors were driven mainly by turbines, but in recent years electric motors have been used increasingly. In addition to lower plant costs, the advantages Include high operating efficiency, low pollution, and simpler handling and maintenance. The majority of drives are operating at constant speed, using a four-or six-pole motor with stepup gear. For large ratings, synchronous motors are preferred. For these a number of specific characteristics, such as electrically excited oscillating torques during asynchronous acceleration and special cooling conditions, must be considered. The urge for optimum operating characteristics has led to the development of the synchronous motor with laminated cylindrical rotor, derived from the two-pole turbine-driven generator. The design structure, the steady-state and dynamic operating characteristics, and the starting performance during asynchronous acceleration of such synchronous drive systems are the topics covered here. The theoretical background has been excluded from the normal text and is summarized in the Appendices.     

Spiral-CT-based assessment of tracheal stenoses using 3-D-skeletonization

PURPOSE: Demonstration of a technique for three-dimensional (3-D) assessment of tracheal-stenoses, regarding site, length and degree, based on spiral computed tomography (S-CT). PATIENTS AND METHODS: S-CT scanning and automated segmentation of the laryngo-tracheal tract (LTT) was followed by the extraction of the LTT medial axis using a skeletonization algorithm. Orthogonal to the medial axis the LTT 3-D cross-sectional profile was computed and presented as line charts, where degree and length was obtained. Values for both parameters were compared between 36 patients and 18 normal controls separately. Accuracy and precision was derived from 17 phantom studies. RESULTS: Average degree and length of tracheal stenoses was found to be 60.5% and 4.32 cm in patients compared with minor caliber changes of 8.8% and 2.31 cm in normal controls (p < 0.0001). For the phantoms an excellent correlation between the true and computed 3-D cross-sectional profile was found (p < 0.005) and an accuracy for length and degree measurements of 2.14 mm and 2.53% respectively could be determined. The corresponding figures for the precision were found to be 0.92 mm and 2.56%. CONCLUSION: LTT 3-D cross-sectional profiles permit objective, accurate and precise assessment of LTT caliber changes. Minor LTT caliber changes can be observed even in normals and, in case of an otherwise normal S-CT study, can be regarded as artifacts.     

Application of the Tauc-Lorentz formulation to the interband absorption of optical coating materials

Recent progress in ellipsometry instrumentation permits precise measurement and characterization of optical coating materials in the deep-UV wavelength range. Dielectric coating materials exhibit their first electronic interband transition in this spectral range. The Tauc-Lorentz model is a powerful tool with which to parameterize interband absorption above the band edge. The application of this model for the parameterization of the optical absorption of TiO2, Ta2O5, HfO2, Al2O3, and LaF3 thin-film materials is described.     

Algebras of modal operators and partial correctness

Modal Kleene algebras are Kleene algebras enriched by forward and backward box and diamond operators. We formalise the symmetries of these operators as Galois connections, complementarities and dualities. We study their properties in the associated operator algebras and show that the axioms of relation algebra are theorems at the operator level. Modal Kleene algebras provide a unifying semantics for various program calculi and enhance efficient cross-theory reasoning in this class, often in a very concise pointfree style. This claim is supported by novel algebraic soundness and completeness proofs for Hoare logic and by connecting this formalism with an algebraic decision procedure.     

Least Reflexive Points of Relations

Assume a partially ordered set (S, ≤) and a relation R on S. We consider various sets of conditions in order to determine whether they ensure the existence of a least reflexive point, that is, a least x such that xRx. This is a generalization of the problem of determining the least fixed point of a function and the conditions under which it exists. To motivate the investigation we first present a theorem by Cai and Paige giving conditions under which iterating R from the bottom element necessarily leads to a minimal reflexive point; the proof is by a concise relation-algebraic calculation. Then, we assume a complete lattice and exhibit sufficient conditions, depending on whether R is partial or not, for the existence of a least reflexive point. Further results concern the structure of the set of all reflexive points; among other results we give a sufficient condition that these form a complete lattice, thus generalizing Tarski’s classical result to the nondeterministic case.This research is supported by a grant from NSERC (Natural Sciences and Engineering Research Council of Canada).