Fragmentation paths of O- and S-phenyl N-phenylbenzohydrazonates,and the isomeric N,N-diphenylbenzohydrazides upon electron impact

The mass spectra of O- and S-phenylbenzohydrazonates and the isomeric N, N-diphenylbenzohydrazides have been examined. The benzohydrazonates decompose by expulsion of a phenoxy (thiophenoxy) radical, or by elimination of phenol (thiophenol); the latter is a new example of the mass spectral retro 1, 3-dipolar cycloaddition reaction. There are no indications of a mass spectral Chapman rearrangement in these compounds, while evidence is adduced for a mass spectral retro Chapman rearrangement in the spectrum of N, N-diphenylthiobenzohydrazide.     

Efficient Demethylation of Methyl Esters with Anhydrous Trifluoroacetic Acid

Trifluoroacetic acid (TFA) is an effective reagent for the demethylation of methyl esters under anhydrous conditions, affording the parent acids and methyl trifluoroacetate.     

About a class of nonlinear oscillators with amplitude-independent frequency

This work is concerned with nonlinear oscillators that have a fixed, amplitude-independent frequency. This characteristic, known as isochronicity/isochrony, is achieved by establishing the equivalence between the Lagrangian of the simple harmonic oscillator and the Lagrangian of conservative oscillators with a position-dependent coefficient of the kinetic energy, which can stem from their mass that changes with the displacement or the geometry of motion. Conditions under which such systems have an isochronous center in the origin are discussed. General expressions for the potential energy, equation of motion as well as solutions for a phase trajectory and time response are provided. A few illustrative examples accompanied with numerical verifications are also presented.     

On homology modeling of the M2 muscarinic acetylcholine receptor subtype

Twelve homology models of the human M₂ muscarinic receptor using different sets of templates have been designed using the Prime program or the modeller program and compared to crystallographic structure (PDB:3UON). The best models were obtained using single template of the closest published structure, the M₃ muscarinic receptor (PDB:4DAJ). Adding more (structurally distant) templates led to worse models. Data document a key role of the template in homology modeling. The models differ substantially. The quality checks built into the programs do not correlate with the RMSDs to the crystallographic structure and cannot be used to select the best model. Re-docking of the antagonists present in crystallographic structure and relative binding energy estimation by calculating MM/GBSA in Prime and the binding energy function in YASARA suggested it could be possible to evaluate the quality of the orthosteric binding site based on the prediction of relative binding energies. Although estimation of relative binding energies distinguishes between relatively good and bad models it does not indicate the best one. On the other hand, visual inspection of the models for known features and knowledge-based analysis of the intramolecular interactions allows an experimenter to select overall best models manually.     

Development of 7TM receptor-ligand complex models using ligand-biased, semi-empirical helix-bundle repacking in torsion space: application to the agonist interaction of the human dopamine D2 receptor

Prediction of 3D structures of membrane proteins, and of G-protein coupled receptors (GPCRs) in particular, is motivated by their importance in biological systems and the difficulties associated with experimental structure determination. In the present study, a novel method for the prediction of 3D structures of the membrane-embedded region of helical membrane proteins is presented. A large pool of candidate models are produced by repacking of the helices of a homology model using Monte Carlo sampling in torsion space, followed by ranking based on their geometric and ligand-binding properties. The trajectory is directed by weak initial restraints to orient helices towards the original model to improve computation efficiency, and by a ligand to guide the receptor towards a chosen conformational state. The method was validated by construction of the β₁ adrenergic receptor model in complex with (S)-cyanopindolol using bovine rhodopsin as template. In addition, models of the dopamine D₂ receptor were produced with the selective and rigid agonist (R)-N-propylapomorphine ((R)-NPA) present. A second quality assessment was implemented by evaluating the results from docking of a library of 29 ligands with known activity, which further discriminated between receptor models. Agonist binding and recognition by the dopamine D₂ receptor is interpreted using the 3D structure model resulting from the approach. This method has a potential for modeling of all types of helical transmembrane proteins for which a structural template with sequence homology sufficient for homology modeling is not available or is in an incorrect conformational state, but for which sufficient empirical information is accessible.     

Polycrystalline Silicon-Film™ Thin-film Solar Cells: Advanced Products

Thin-film polycrystalline silicon has the potential to achieve the cost reduction and performance improvement necessary for large-scale electricity markets. Reduced cost is achieved by capitalizing on the benefits of thin films grown on low-cost, large-area substrates. Improved efficiency is realized, in spite of reduced material quality, by incorporating enhanced optical absorption and back-surface passivation. The cornerstone of AstroPower's thin-film solar cell technology is the Silicon-Film™ process: a method for the manufacture of solar cell-quality, polycrystalline films of silicon on a variety of low-cost, supporting substrates. Three thin-film solar cell designs, based on this technology, are currently under development. This paper presents the key design features of these three products and briefly reviews the current status of the development of the key technologies that comprise the advanced thin-film solar cell products.