Modeling the interactions of a peptide-major histocompatibility class I ligand with its receptors. I. Recognition by two αβ T cell receptors

A three-dimensional model of the complex between an Influenza Hemagglutinin peptide, Ha_255–262, and its restricting element, the mouse major histocompatibility complex (MHC) class I molecule, K^k, was built by homology modeling and subsequently refined by simulated annealing and restrained molecular dynamics. Next, three-dimensional models of two different T cell receptors (TCRs) both specific for the Ha_255–262/K^k complex were generated based on previously published TCR X-ray structures. Finally, guided by the recently published X-ray structures of ternary TCR/peptide/MHC-I complexes, the TCR models were successfully docked into the Ha_255–262/K^k model. We have previously used a systematic and exhaustive panel of 144 single amino acid substituted analogs to analyze both MHC binding and T cell recognition of the parental viral peptide. This large body of experimental data was used to evaluate the models. They were found to account well for the experimentally obtained data, lending considerable support to the proposed models and suggesting a universal docking mode for TCRs to MHC-peptide complexes. Such models may also be useful in guiding future rational experimentation.     

Optical management in high‐efficiency thin‐film silicon micromorph solar cells with a silicon oxide based intermediate reflector

In the effort to increase the stable efficiency of thin film silicon micromorph solar cells, a silicon oxide based intermediate reflector (SOIR) layer is deposited in situ between the component cells of the tandem device. The effectiveness of the SOIR layer in increasing the photo‐carrier generation in the a‐Si:H top absorber is compared for p–i–n devices deposited on different rough, highly transparent, front ZnO layers. High haze and low doping level for the front ZnO strongly enhance the current density (J_sc) in the μc‐Si:H bottom cell whereas J_sc in the top cell is influenced by the angular distribution of the transmitted light and by the reflectivity of the SOIR related to different surface roughness. A total J_sc of 26.8 mA/cm² and an initial conversion efficiency of 12.6% are achieved for 1.2 cm² cells with top and bottom cell thicknesses of 300 nm and 3 μm, and without any anti‐reflective coating on the glass. (© 2008 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim)     

Applications of 13C Nmr spectroscopy to structural assignment of derivatives of 2,3,4,5,6,7-hexahydro-1H-2-benzazonine

Treatment of 1,1-dimethyl-2-tolylpiperidinium halides with sodium amide in liquid ammonia affords derivatives of 2,3,4,5,6,7-hexahydro-1H-2-benzazonine via the Sommelet-Hauser rearrangement. Structures of the reaction products have been established by ¹³C nmr. In the case of 1,1-dimethyl-2-benzylpiperidinium halide, only an elimination reaction takes place.     

Doped coupled frustrated spin-1/2 chains with four-spin exchange

The role of various magnetic interchain couplings is investigated by numerical methods in doped frustrated quantum spin chains. A nonmagnetic dopant introduced in a gapped spin chain releases a free spin-1/2 soliton. The formation of a local magnetic moment is analyzed in terms of soliton confinement. A four-spin coupling which might originate from cyclic exchange is shown to produce such a confinement. Dopants on different chains experience an effective space-extended nonfrustrating pairwise spin interaction.     

Giant stress fluctuations at the jamming transition

We study the stress response to a steady imposed shear rate in a concentrated suspension of colloidal particles. We show that, in a small range of concentrations and shear rates, stress exhibits giant fluctuations. The amplitude of these fluctuations obeys a power-law behavior, up to the apparition of a new branch of flow, leading to an excess of high amplitude fluctuations which exhibit a well-defined periodicity.     

On the electronic structures of the 1,3-diboracyclobutane-1,3-diyls and their valence isomers with a B2E2 skeleton (E=N,P, As)

The concept of through-space versus through-bond interactions on the stabilization of biradical structures with a singlet or triplet ground state is evaluated for the 1,3-diboracyclobutane-1,3-diyls and related congeners. Singlet biradicals are favored when the intermediate units E feature singlet character (PH(2) (+), AsH(2) (+)), while E fragments with triplet character (NH(2) (+)) induce small energy separations between the lowest singlet and triplet states. These considerations are supported by quantum chemical calculations with energy optimization at 1) MCSCF level plus MR-MP2 correction, 2) MR-MP2 level, and 3) two different types of density functional levels for the planar (D(2h)) geometries. The singlet-triplet energy separations in the planar compounds increase with increasing singlet stability of the corresponding E fragments. In addition to this newly developed principal features for singlet stabilization, which primarily occurs in bonded structures with higher main-group elements, the corresponding valence isomers with bicyclobutane, cyclobutene and cis-butadiene structures are investigated.     

Biotin grafting on boron-doped diamond

Grafting of biotin on top of a polycrystalline boron-doped diamond layer was achieved by surface oxidation followed by an esterification reaction and revealed by fluorescently labelled streptavidin.     

Copper-free, recoverable dendritic Pd catalysts for the Sonogashira reaction

Three generations of bidentate phosphinated Pd(II) dendrimers are efficient catalysts in the absence of copper co-catalyst for the Sonogashira reaction and are, with two cyclohexyl substituents on the phosphorus atoms, recovered by precipitation and re-used.