Abstract. This study investigates the effects of horizontal resolution and surface flux formulas on typhoon intensity and structure simulations through the case study of the Super Typhoon Haiyan (2013). Three sets of surface flux formulas in the Weather Research and Forecasting Model were tested using grid spacings of 1, 3, and 6 km. Increased resolution and more reasonable surface flux formulas can both improve typhoon intensity simulation, but their effects on storm structures differ. A combination of a decrease in momentum transfer coefficient and an increase in enthalpy transfer coefficients has greater potential to yield a stronger storm. This positive effect of more reasonable surface flux formulas can be efficiently enhanced when the grid spacing is appropriately reduced to yield an intense and contracted eyewall structure. As the resolution increases, the eyewall becomes more upright and contracts inward. The size of updraft cores in the eyewall shrinks, and the region of downdraft increases; both updraft and downdraft become more intense. As a result, the enhanced convective cores within the eyewall are driven by more intense updrafts within a rather small fraction of the spatial area. This contraction of the eyewall is associated with an upper-level warming process, which may be partly attributed to air detrained from the intense convective cores. This resolution dependence of spatial scale of updrafts is related to the model effective resolution as determined by grid spacing.

In the study of Biomedicines, molecular docking simulation is a common method for predicting potential interacting complexes of small molecules in protein binding sites. However, it is a time-consuming process to search exhaustively all correct conformations of a compound. This study demonstrates how massive molecular docking benefit from state-of-the-art Grid technology. Providing intensive computing power and effective data management, the production e-infrastructure (such as EGEE and EUAsiaGrid) enables opportunities for in-silico drug discovery on the neglected and emerging diseases, for instance, avian influenza and dengue fever. In this study, Grid Application Platform (GAP) and GAP-enabled Virtual Screening Service (GVSS) were developed with the docking engine of the Autodock 3.0.5. A JAVA-based graphical user interface and the GAP allow end-users to specify target and compound library, set up docking parameters, monitor docking jobs and computing resources, visualize and refine docking results, and finally download the final results. To provide a more user-friendly Grid service, GVSS was designed for conducting large-scale molecular docking more easily.

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Recent developments in the instrumentation and data analysis of synchrotron small-angle X-ray scattering (SAXS) on biomolecules in solution have made biological SAXS (BioSAXS) a mature and popular tool in structural biology. This article reports on an advanced endstation developed at beamline 13A of the 3.0 GeV Taiwan Photon Source for biological small- and wide-angle X-ray scattering (SAXS–WAXS or SWAXS). The endstation features an in-vacuum SWAXS detection system comprising two mobile area detectors (Eiger X 9M/1M) and an online size-exclusion chromatography system incorporating several optical probes including a UV–Vis absorption spectrometer and refractometer. The instrumentation and automation allow simultaneous SAXS–WAXS data collection and data reduction for high-throughput biomolecular conformation and composition determinations. The performance of the endstation is illustrated with the SWAXS data collected for several model proteins in solution, covering a scattering vector magnitude q across three orders of magnitude. The crystal-model fittings to the data in the q range ∼0.005–2.0 Å−1 indicate high similarity of the solution structures of the proteins to their crystalline forms, except for some subtle hydration-dependent local details. These results open up new horizons of SWAXS in studying correlated local and global structures of biomolecules in solution.

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