A summation‐integral type modification of Szász–Mirakjan operators

In this paper, we introduced a summation‐integral type modification of Szász–Mirakjan operators. Calculation of moments, density in some space, a direct result and a Voronvskaja‐type result, are obtained. Copyright © 2016 John Wiley & Sons, Ltd.     

A computational two scaled model for the simulation of micro-heterogeneous low-alloyed TRIP steels

In transformation induced plasticity (TRIP) steel a diffusionless austenitic-martensitic phase transformation induced by plastic deformation can be observed, resulting in excellent macroscopic properties. In particular low-alloyed TRIP steels, which can be obtained at lower production costs than high-alloyed TRIP steel, combine this mechanism with a heterogeneous arrangement of different phases at the microscale, namely ferrite, bainite, and retained austenite. The macroscopic behavior is governed by a complex interaction of the phases at the micro-level and the inelastic phase transformation from retained austenite to martensite. A reliable model for low-alloyed TRIP steel should therefore account for these microstructural processes to achieve an accurate macroscopic prediction. To enable this, we focus on a multiscale method often referred to as FE² approach, see [6]. In order to obtain a reasonable representative volume element, a three-dimensional statistically similar representative volume element (SSRVE) [1] can be used. Thereby, also computational costs associated with FE² calculations can be significantly reduced at a comparable prediction quality. The material model used here to capture the above mentioned microstructural phase transformation is based on [3] which was proposed for high alloyed TRIP steels, see also e.g. [8]. Computations based on the proposed two-scale approach are presented here for a three dimensional boundary value problem to show the evolution of phase transformation at the microscale and its effects on the macroscopic properties. (© 2016 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim)     

Molecular dynamics simulations of CXCL-8 and its interactions with a receptor peptide, heparin fragments, and sulfated linked cyclitols

CXCL-8 (Interleukin 8) is a CXC chemokine with a central role in the human immune response. We have undertaken extensive in silico analyses to elucidate the interactions of CXCL-8 with its various binding partners, which are crucial for its biological function. Sequence and structure analyses showed that residues in the thirdq β-sheet and basic residues in the heparin binding site are highly variable, while residues in the second β-sheet are highly conserved. Molecular dynamics simulations in aqueous solution of dimeric CXCL-8 have been performed with starting geometries from both X-ray and NMR structures showed shearing movements between the two antiparallel C-terminal helices. Dynamic conservation analyses of these simulations agreed with experimental data indicating that structural differences between the two structures at quaternary level arise from changes in the secondary structure of the N-terminal loop, the 3(10)-helix, the 30s, 40s, and 50s loops and the third β-sheet, resulting in a different interhelical separation. Nevertheless, the observation of these different states indicates that CXCL-8 has the potential to undergo conformational changes, and it seems likely that this feature is relevant to the mode of binding of glycosaminoglycan (GAG) mimetics such as cyclitols. Simulations of the receptor peptide fragment-CXCL-8 complex identified several specific interactions of the receptor peptide with CXCL-8 that could be exploited in the structure-based design of competitive peptides and nonpeptidic molecules targeting CXCL-8 for combating inflammatory diseases. Simulations of the CXCL-8 dimer complexed with a 24-mer heparin fragment and of the CXCL-8-receptor peptide complex revealed that Arg60, Lys64, and Arg68 in the dimer bind to cyclitols in a horseshoe pattern, defining a region which is spatially distinct from the receptor binding site. There appears to be an optimum number of sulfates and an optimum length of alkyl spacers required for the interaction of cyclitol inhibitors with the dimeric form of CXCL-8. Calculation of the binding affinities of cyclitol inhibitors reflected satisfactorily the ranking of experimentally determined inhibitory potencies. The findings of these molecular modeling studies will help in the search for inhibitors which can modulate various CXCL-8 biological activities and serve as an excellent model system to study CXC-inhibitor interactions.     

Effect of substituent of terpyridines on the DNA-interaction of polypyridyl ruthenium(II) complexes

An octahedral complexes of ruthenium with 2,9-dimethyl-1,10-phenanthroline (dmphen) and substituted terpyridine have been synthesized. The Ru(II) complexes have been characterized by elemental analyses, thermogravimetric analyses, magnetic moment measurements, FT-IR, electronic, (1)H NMR and FAB mass spectra. The binding strength and mode of interaction of the complexes with Herring Sperm DNA has been investigated using absorption titration and viscosity measurement studies. Results suggest that the substituent on terpyridine ligand affects the binding mode and binding ability of the complexes. Effect of time and ionic strength on DNA cleavage ability of complex has also been studied by gel electrophoresis. Results suggest that more than 200 mM concentration of NaCl decreases the cleavage ability of complex.     

Composition of a monoterpenoid-rich essential oil from the rhizome of Zingiber officinale from north western Himalayas

The chemical composition of the essential oil from the rhizome of ginger (Zingiber officinale Roscoe), collected from Nahan, Himachal Pradesh, India, was determined by gas chromatography and GC-MS. Fifty-one compounds, representing 95.1% of the oil, were identified. The oil was characterized by relatively large amounts of the monoterpenoids 1,8-cineole (10.9%), linalool (4.8%), borneol (5.6%), alpha-terpineol (3.6%), neral (8.1%), geraniol (14.5%), geranial (9.5%), trans-dimethoxy citral (5.0%) and geranyl acetate (6.3%). Five compounds, namely trans-linalool oxide, trans-linalool oxide acetate, (Z)-dimethoxycitral, (E)-dimethoxy citral and epi-zingiberenol are reported for the first time in oil of ginger.     

Liquid-liquid extraction of copper(II) with cryptand 222 with erythrosine B as the counter-ion

Copper is extracted at pH 5.5 with 3 × 10^–4 M cryptand 222 in dichloromethane with 3 × 10^–4 M erythrosine B as the counter-ion. It can be stripped with 0.5M perchloric acid and determined by atomic absorption spectrometry at 324.7 nm. Copper has been separated from multicomponent mixtures containing zinc, mercury, iron, cobalt, nickel and manganese, which are generally encountered in environmental samples.     

Ammoniakbildung bei der katalytischen Reduktion von Stickstoffoxid. Die Rolle des Wassergas-Gleichgewichts, Reduktion durch Kohlenwasserstoffe und Dampfreformierung

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