Synergic approach to XAFS analysis for the identification of most probable binding motifs for mononuclear zinc sites in metalloproteins

In the present work a data analysis approach, based on XAFS data, is proposed for the identification of most probable binding motifs of unknown mononuclear zinc sites in metalloproteins. This approach combines multiple‐scattering EXAFS analysis performed within the rigid‐body refinement scheme, non‐muffin‐tin ab initio XANES simulations, average structural information on amino acids and metal binding clusters provided by the Protein Data Bank, and Debye–Waller factor calculations based on density functional theory. The efficiency of the method is tested by using three reference zinc proteins for which the local structure around the metal is already known from protein crystallography. To show the applicability of the present analysis to structures not deposited in the Protein Data Bank, the XAFS spectra of six mononuclear zinc binding sites present in diverse membrane proteins, for which we have previously proposed the coordinating amino acids by applying a similar approach, is also reported. By comparing the Zn K‐edge XAFS features exhibited by these proteins with those pertaining to the reference structures, key spectral characteristics, related to specific binding motifs, are observed. These case studies exemplify the combined data analysis proposed and further support its validity.     

Noise Reduction in Spur Gear Systems

This article lists some tips for reducing gear case noise. With this aim, a static analysis was carried out in order to describe how stresses resulting from meshing gears affect the acoustic emissions. Different parameters were taken into account, such as the friction, material, and lubrication, in order to validate ideas from the literature and to make several comparisons. Furthermore, a coupled Eulerian–Lagrangian (CEL) analysis was performed, which was an innovative way of evaluating the sound pressure level of the aforementioned gears. Different parameters were considered again, such as the friction, lubrication, material, and rotational speed, in order to make different research comparisons. The analytical results agreed with those in the literature, both for the static analysis and CEL analysis—for example, it was shown that changing the material from steel to ductile iron improved the gear noise, while increasing the rotational speed or the friction increased the acoustic emissions. Regarding the CEL analysis, air was considered a perfect gas, but its viscosity or another state equation could have also been taken into account. Therefore, the above allowed us to state that research into these scientific fields will bring about reliable results.     

Metamaterials and plasmonics: From nanoparticles to nanoantenna arrays,metasurfaces, and metamaterials

The rise of plasmonic metamaterials in recent years has unveiled the possibility of revolutionizing the entire field of optics and photonics, challenging well-established technological limitations and paving the way to innovations at an unprecedented level To capitalize the disruptive potential of this rising field of science and technology, it is important to be able to combine the richness of optical phenomena enabled by nanoplasmonics in order to realize metamaterial components, devices, and systems of increasing complexity. Here, we review a few recent research directions in the field of plasmonic metamaterials, which may foster further advancements in this research area. We will discuss the anomalous scattering features enabled by plasmonic nanoparticles and nanoclusters, and show how they may represent the fundamental building blocks of complex nanophotonic architectures. Building on these concepts, advanced components can be designed and operated, such as optical nanoantennas and nanoantenna arrays, which, in turn, may be at the basis of metasurface devices and complex systems. Following this path, from basic phenomena to advanced functionalities, the field of plasmonic metamaterials offers the promise of an important scientific and technological impact, with applications spanning from medical diagnostics to clean energy and information processing.     

Scalar Quantum Electrodynamics on the lattice as classical statistical mechanics

Wilson's lattice approximation allows us to apply classical statistical mechanics ideas to the study of Scalar Quantum Electrodynamics. Our main tools are Griffiths-Kelly-Sherman inequalities, the transfer matrix formalism and exponential bounds. Our main result is the existence of the infinite volume limit for every value of the coupling parameters.     

Studies of R.F. discharges at moderate pressures and chemical applications—II. Nitrogen-hydrogen,nitrogen-methane and nitrogen-methane-hydrogen mixtures

Simultaneous vibro-rotational analyses have been carried out for the second positive system (SPS) of N₂ (C³П_u ? B³П_g), for the violet system (VS) of CN (B²Σ ? X²Σ) and for the Swan system (SS) of C₂ (d³П_g ? a³П_u), emitted by 35 MHz electrical discharges, containing N₂, H₂ and CH₄ flowing mixture s, in the 5–40 torr pressure range and at 1–10 Wcm^-3 power densities. The results are consistent with a Boltzman distribution for the rotational levels, but they show a deviation from this law for upper vibrational levels of CN and C₂.     

High-Frequency Gravitational Waves in Electromagnetic Waveguides

The interaction between a very-high-frequency gravitational wave (VHFGW) and an electromagnetic wave (EMW) in a rectangular waveguide is discussed in the weak field limit. The background EMW is assumed to be initially in the TE₁₀ mode along the waveguide. It is then shown that a VHFGW, having the same frequency and direction of propagation of the EMW, induces through the waveguide a TE mode with a frequency doubled when compared to the original EMW frequency. In that respect, the GW acts similar to a non-linear medium, giving rise to a Second Harmonic Generation (SHG) effect.     

Biomimetic Synthesis of 5,6-Dihydroxyindole-2-Carboxylic Acid and of its Benzyl Ester

Benzyl 5,6-dihydroxyindole-2-carboxylate 3 and the free acid 4 were synthesized by oxidative cyclization of dopa benzyl ester with ceric ammonium nitrate and subsequent removal of the benzyl group by hydrogenation.     

Nickel-Catalyzed C-Br/C-H Bis-phenylation of Methyl 4-Bromocrotonate: A Stereoselective Entry to Methyl (E)-3,4-Diphenylbut-2-enoate

A method for C-Br/C-H bis-phenylation of methyl 4-bromocrotonate via nickel-catalyzed cross-coupling reaction has been developed. This protocol involves commercially available catalyst components and furnishes a suitable doubly phenylated building block.     

A priori error estimates for nonstationary optimal control problems with gradient state constraints

We are concerned with the discretization of semilinear parabolic optimization problems subject to constraints on the first derivative of the solution of the PDE. Constructing sequences of feasible controls for the dG(0)-cG(1) discretization of the problem and relying on a quadratric growth condtion, we show convergence orders as temporal and spatial mesh tends to zero. (© 2015 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim)     

Smart Coatings Prepared via MAPLE Deposition of Polymer Nanocapsules for Light-Induced Release

Herein, smart coatings based on photo-responsive polymer nanocapsules (NC) and deposited by laser evaporation are presented. These systems combine remotely controllable release and high encapsulation efficiency of nanoparticles with the easy handling and safety of macroscopic substrates. In particular, azobenzene-based NC loaded with active molecules (thyme oil and coumarin 6) were deposited through Matrix-Assisted Pulsed Laser Evaporation (MAPLE) on flat inorganic (KBr) and organic (polyethylene, PE) and 3D (acrylate-based micro-needle array) substrates. SEM analyses highlighted the versatility and performance of MAPLE in the fabrication of the designed smart coatings. DLS analyses, performed on both MAPLE- and drop casting-deposited NC, demonstrated the remarkable adhesion achieved with MAPLE. Finally, thyme oil and coumarin 6 release experiments further demonstrated that MAPLE is a promising technique for the realization of photo-responsive coatings on various substrates.