Virtual fragment screening: exploration of MM-PBSA re-scoring

An NMR fragment screening dataset with known binders and decoys was used to evaluate the ability of docking and re-scoring methods to identify fragment binders. Re-scoring docked poses using the Molecular Mechanics Poisson-Boltzmann Surface Area (MM-PBSA) implicit solvent model identifies additional active fragments relative to either docking or random fragment screening alone. Early enrichment, which is clearly most important in practice for selecting relatively small sets of compounds for experimental testing, is improved by MM-PBSA re-scoring. In addition, the value in MM-PBSA re-scoring of docked poses for virtual screening may be in lessening the effect of the variation in the protein complex structure used.     

Study of group-III binary and ternary nitrides using X-ray absorption fine structure measurements

It is demonstrated that the NEXAFS spectra are a “fingerprint” of the symmetry and the composition of the binary nitrides GaN, AlN and InN, as well as of their ternary alloys In_0.16Ga_0.84N and Al_yGa_1−yN. From the angular dependence of the N-K-edge NEXAFS spectra, the hexagonal symmetry of the under study compounds is deduced and the (p_x, p_y) or p_z character of the final state is identified. The energy position of the absorption edge (E_abs) of the binary compounds GaN, AlN and InN is found to red-shift linearly with the atomic number of the cation. The E_abs of the Al_yGa_1−yN alloys takes values in between those corresponding to the parent compounds AlN and GaN. Contrary to that, the E_abs of In_0.16Ga_0.84N is red-shifted relative to that of GaN and InN, probably due to ordering and/or phase separation phenomena. The EXAFS analysis results reveal that the first nearest-neighbour shell around the N atom, which consists of Ga atoms, is distorted in both GaN and Al_xGa_1−xN for x<0.5.     

Resonant shake-up satellites in photoemission at the Ga 3p photothreshold in GaN

Photoemission spectra recorded near the Ga 3p photothreshold from GaN have been found to contain satellites of the main Ga 3d emission line. The intensity of these satellites resonate at this threshold, and are associated with a 3d⁸ state. The correlation energies and binding energies for the satellite multiplet have been measured for the satellite and related Auger transitions. The satellite multiplet contains additional constant binding energy features not observed in previous studies of other Ga compounds. The present results are compared with those for GaP and GaAs.     

The metal-insulator (tunnel)-silicon-thyristor thresholding transducer in optical systems

We consider in this paper the system properties of the optical metal-insulator (tunnel)-silicon-thyristor (MIST) device when operating as a threshold transducer. Measured values of switching speed, noise performance and sensitivity for devices operated in the monostable mode are reported. Improvements in these parameter values are also predicted for operation in the bistable mode. For our non-optimized experimental devices, operation at 2 Mbit s^–1 with a–36 dBm receiver sensitivity is shown to be possible, thereby illustrating the suitability of the MIST in its present form for data bus applications. Areas for further improvement and development are outlined.     

The photocurrent response of human cones is fast and monophasic

Background  

The precise form of the light response of human cone photoreceptors in vivo has not been established with certainty. To investigate the response shape we compare the predictions of a recent model of transduction in primate cone photoreceptors with measurements extracted from human cones using the paired-flash electroretinogram method. As a check, we also compare the predictions with previous single-cell measurements of ground squirrel cone responses.