Discrimination between Olfactory Receptor Agonists and Non‐agonists

A joint approach combining free‐energy calculations and calcium‐imaging assays on the broadly tuned human 1G1 olfactory receptor is reported. The free energy of binding of ten odorants was computed by means of molecular‐dynamics simulations. This state function allows separating the experimentally determined eight agonists from the two non‐agonists. This study constitutes a proof‐of‐principle for the computational deorphanization of olfactory receptors.     

Convenient preparation of N-8-quinolinyl benzenesultams as novel NF-κB inhibitors

An efficient synthesis of a series of N-8-quinolinyl benzenesultams as novel NF-κB inhibitors was described via diazotization-induced cyclization of easily accessible N-8-quinolinyl-2-aminobenzenesulfonamides.     

On the non-emptiness of the one-core and the bargaining set of committee games

We study the committee decision making process using game theory. Shenoy  [15] introduced two solution concepts: the one-core and the bargaining set, and showed that the one-core of a simple committee game is nonempty if there are at most four players. We extend this result by proving that whether the committee is simple or not, as far as there are less than five players, the one-core is nonempty. This result also holds for the bargaining set.     

Test d'indépendance nonparametrique

We consider the minimax problem of testing the independence of the components of a d-dimensional random vector against a set of alternatives defined by L₂-norm. We are interested in finding the minimax rate of testing and a test that attains this rate. The bound of the error of the first kind is a positive sequence which can decrease to zero as the number of observations increases. To cite this article: A.F. Yode, C. R. Acad. Sci. Paris, Ser. I 336 (2003).     

Dithienothiophene (DTT)-based dyes for dye-sensitized solar cells: synthesis of 2,6-dibromo-DTT

A one-pot synthesis of 2,6-dibromodithieno[3,2-b;2',3'-d]thiophene (dibromo-DTT, 4) was developed. A key step was bromodecarboxylation of DTT-2,6-dicarboxylic acid, obtained by saponification of the diester 1. The donor-acceptor dye DAHTDTT (13), based on a central 2,6-bis[2'-(3'-hexylthienyl)]dithieno[3,2-b;2',3'-d]thiophene core (9), was prepared and incorporated in a dye-sensitized solar cell (DSC), which exhibited an energy conversion efficiency of 7.3% with V(oc) of 697 mV, J(sc) of 14.4 mA/cm(2), and ff of 0.73 at 1 sun.     

Hindered rotation and electronic distribution in thiocarbamates

We wish to report here the isolation of methyl N-(p-methoxybenzyl)thiocarbamate, a natural product extracted from Pentadiplandra brazzena Bailli, and the synthesis of its homologue, benzyl N-(2-phenylethyl)thiocarbamate. The barrier to internal rotation calculated from a complete lineshape analysis of the temperature dependent ¹H n.m.r. spectra is discussed. The extent of delocalization on the three N, S and O substituents on the central trigonal carbon atom is gauged from a double labelling experiment.     

Water dynamics in ionomer membranes by field-cycling NMR relaxometry

The dynamic behavior of water within two types of ionomer membranes, Nafion and sulfonated polyimide, has been investigated by field-cycling nuclear magnetic relaxation. This technique, applied to materials prepared at different hydration levels, allows the proton motion on a time scale of microseconds to be probed. The NMR longitudinal relaxation rate R(1) measured over three decades of Larmor angular frequencies omega is particularly sensitive to the host-water interactions and thus well-suited to study fluid dynamics in restricted geometries. In the polyimide membranes, we have observed a strong dispersion of R(1)(omega) following closely a 1/square root omega law in a low-frequency range (correlation times from 0.1 to 10 micros). This is indicative of a strong interaction of water with "interfacial" hydrophilic groups of the polymeric matrix (wetting situation). Variations of the relaxation rates with water uptake reveal a two-step hydration process: solvation and formation of disconnected aqueous clusters near polar groups, followed by the formation of a continuous hydrogen bond network. On the contrary, in the Nafion we observed weak variations of R(1)(omega) at low frequencies. This is typical of a nonwetting behavior. At early hydration stages, R(1)(omega) evolves logarithmically, suggesting a confined bidimensional diffusion of protons in the microsecond time range. Such an evolution is lost at higher swelling where a plateau related to three-dimensional diffusion is observed.     

Introducing nonlinear,multivariate ‘Predictor Surfaces’ for quantitative modeling of chemical systems with higher-order,coupled predictor variables

Innovations in chemometrics are required for studies of chemical systems which are governed by nonlinear responses to chemical parameters and/or interdependencies (coupling) among these parameters. Conventional and linear multivariate models have limited use for quantitative and qualitative investigations of such systems because they are based on the assumption that the measured data are simple superpositions of several input parameters. ‘Predictor Surfaces’ were developed for studies of more chemically complex systems such as biological materials in order to ensure accurate quantitative analyses and proper chemical modeling for in-depth studies of such systems. Predictor Surfaces are based on approximating nonlinear multivariate model functions by multivariate Taylor expansions which inherently introduce the required coupled and higher-order predictor variables.