Cross-Correlated Motions in Azidolysozyme

The changes in the local and global dynamics of azide-labelled lysozyme compared with that of the wild type protein are quantitatively assessed for all alanine residues along the polypeptide chain. Although attaching -N3 to alanine residues has been considered to be a minimally invasive change in the protein it is found that depending on the location of the alanine residue, the local and global changes in the dynamics differ. For Ala92, the change in the cross-correlated motions are minimal, whereas attaching -N3 to Ala90 leads to pronounced differences in the local and global correlations as quantified by the cross-correlation coefficients of the Cα atoms. We also demonstrate that the spectral region of the asymmetric azide stretch distinguishes between alanine attachment sites, whereas changes in the low frequency, far-infrared region are less characteristic.     

Ni(II), Co(II), and Cu(II) complexes incorporating 2-pyrazinecarboxylic acid：Synthesis,characterization, electrochemical evaluation,and catalytic activity for the synthesis of 2H-indazolo[2,1-b]phthalazine-triones

Three complexes containing 2-pyrazinecarboxylate (pzca–), including [Ni(pzca)2(H2O)2], [Co(pzca)2(H2O)2], and [Cu(pzca)2(H2O)2], have been synthesized and characterized using physico-chemical and spectroscopic methods. Furthermore, the structure of each complex was determined by single-crystal X-ray diffraction. All three complexes have an octahedral geometry, where the metal ion chelated by two carboxylate oxygens, two nitrogen atoms belonging to pyrazinic acid molecules, and two oxygen atoms of two water molecules. The catalytic activities of these complex-es were also investigated in the green synthesis of 2H-indazolo[2,1-b]phthalazine-triones by the reaction of hydrazine hydrate with an arylaldehyde, phthalic anhydride, and dimedone in acetic acid.     

Highly efficient, one-pot, solvent-free synthesis of 2,4,6-triarylpyridines using a Br?nsted-acidic ionic liquid as reusable catalyst

Abstract  

A simple, efficient, and green method for synthesis of 2,4,6-triarylpyridines by one-pot three-component reaction of acetophenones, aryl aldehydes, and ammonium acetate using 3-methyl-1-(4-sulfonylbutyl)imidazolium hydrogen sulfate [HO₃S(CH₂)₄MIM][HSO₄], a Br?nsted-acidic ionic liquid, as an effective and reusable catalyst under solvent-free conditions is described. This method has several advantages, for example simple procedure with an easy work-up, shorter reaction times, and high yields.     

Strongly Even‐Cycle Decomposable Graphs

A graph is strongly even‐cycle decomposable if the edge set of every subdivision with an even number of edges can be partitioned into cycles of even length. We prove that several fundamental composition operations that preserve the property of being Eulerian also yield strongly even‐cycle decomposable graphs. As an easy application of our theorems, we give an exact characterization of the set of strongly even‐cycle decomposable cographs.     

Determination of H2S,COS, CS2 and SO2 by an aluminium nitride nanocluster: DFT studies

ABSTRACT

Density functional theory calculations were used to investigate the potential application of an AlN nanocluster in the detection of H₂S, COS, CS₂ and SO₂ gases. In overall, the order of strength of interaction of these gases with the nanocluster is as follows: SO₂ (E_ad?=??17.6?kcal/mol)?>?H₂S (E_ad?=??14.0?kcal/mol)?>?COS (E_ad?=??8.4?kcal/mol)?>?CS₂ (E_ad?=??4.5?kcal/mol). This indicates that by increasing the electric dipole moment, the adsorption energy becomes more negative. We found that the Al₁₂N₁₂ nanocluster may be a promising work function-type sensor for SO₂ gas among the studied gases. Also, it is an electronic sensor for both SO₂ and CS₂ gases but selectively acts between them because of their different effects on the electrical conductivity. It is neither work function-type nor electronic sensor for H₂S and COS gases. The AlN nanocluster benefits from a short recovery time about 7.7?s and 18.0?ms for desorption of SO₂ and CS₂ gases from its surface at room temperature, respectively. It is also concluded that this cluster can work at a humid environment.     

Molecular dynamics simulation of gas adsorption on defected graphene

Gas sensing is one of the most promising applications for graphene. Using molecular dynamics simulation method, adsorption isotherm of xenon (Xe) gas on defected and perfect graphene is studied in order to investigate sensing properties of graphene for Xe gas. In this method, first generation of Brenner many-body potential is used to simulate the interaction of carbon–carbon (C) atoms in graphene, and Lennard–Jones two-body potential is used to simulate interaction of Xe–Xe and Xe–C atoms. In the simulated systems, adsorption coverage, radial distribution function, heat of adsorption, binding energy and specific heat capacity at constant volume are calculated for several temperatures between 90 K and 130 K, and various pressures. It was found that both of the defected and perfect graphene could be introduced as very good candidates for adsorption of Xe gas.     

Rectangular-radial drawings of cubic plane graphs

Rectangular drawings and rectangular duals can be naturally extended to other surfaces. In this paper, we extend rectangular drawings and rectangular duals to drawings on a cylinder. The extended drawings are called rectangular-radial drawings and rectangular-radial duals. Rectangular-radial drawings correspond to periodic rectangular tilings of a 1-dimensional strip. We establish a necessary and sufficient condition for plane graphs with maximum degree 3 to have rectangular-radial drawings and a necessary and sufficient condition for triangulated plane graphs to have rectangular-radial duals. Furthermore, we present three linear time algorithms under three different conditions for finding a rectangular-radial drawing for a given cubic plane graph, if one exists.