A Near-Infrared Optical Tomography System Based on Photomultiplier Tube

Diffuse optical tomography (DOT) is a rapidly growing discipline in recent years. It plays an important role in many fields, such as detecting breast cancer and monitoring the cerebra oxygenation. In this paper, a relatively simple, inexpensive, and conveniently used DOT system is presented in detail, in which only one photomultiplier tube is employed as the detector and an optical multiplexer is used to alter the detector channels. The 32-channel imager is consisted of 16-launch fibers and 16-detector fibers bundles, which works in the near-infrared (NIR) spectral range under continuous-wave (CW) model. The entire imaging system can work highly automatically and harmoniously. Experiments based on the proposed imaging system were performed, and the desired results can be obtained. The experimental results suggested that the proposed imaging instrumentation is effective

Characterization of geolocation accuracy of Suomi NPP Advanced Technology Microwave Sounder measurements

The Advanced Technology Microwave Sounder (ATMS) onboard Suomi National Polar-orbiting Partnership satellite has 22 channels at frequencies ranging from 23 to 183 GHz for probing the atmospheric temperature and moisture under all weather conditions. As part of the ATMS calibration and validation activities, the geolocation accuracy of ATMS data must be well characterized and documented. In this study, the coastline crossing method (CCM) and the land-sea fraction method (LFM) are utilized to characterize and quantify the ATMS geolocation accuracy. The CCM is based on the inflection points of the ATMS window channel measurements across the coastlines, whereas the LFM collocates the ATMS window channel data with high-resolution land-sea mask data sets. Since the ATMS measurements provide five pairs of latitude and longitude data for K, Ka, V, W, and G bands, respectively, the window channels 1, 2, 3, 16, and 17 from each of these five bands are chosen for assessing the overall geolocation accuracy. ATMS geolocation errors estimated from both methods are generally consistent from 40 cases in June 2014. The ATMS along-Track (cross-Track) errors at nadir are within ±4.2 km (±1.2 km) for K/Ka, ±2.6 km (±2.7 km) for V bands, and ±1.2 km (±0.6 km) at W and G bands, respectively. At the W band, the geolocation errors derived from both algorithms are probably less reliable due to a reduced contrast of brightness temperatures in coastal areas. These estimated ATMS along-Track and cross-Track geolocation errors are well within the uncertainty requirements for all bands. © 2016. American Geophysical Union. All Rights Reserved

PL-PatchSurfer: A Novel Molecular Local Surface-Based Method for Exploring Protein-Ligand Interactions

Structure-based computational methods have been widely used in exploring protein-ligand interactions, including predicting the binding ligands of a given protein based on their structural complementarity. Compared to other protein and ligand representations, the advantages of a surface representation include reduced sensitivity to subtle changes in the pocket and ligand conformation and fast search speed. Here we developed a novel method named PL-PatchSurfer (Protein-Ligand PatchSurfer). PL-PatchSurfer represents the protein binding pocket and the ligand molecular surface as a combination of segmented surface patches. Each patch is characterized by its geometrical shape and the electrostatic potential, which are represented using the 3D Zernike descriptor (3DZD). We first tested PL-PatchSurfer on binding ligand prediction and found it outperformed the pocket-similarity based ligand prediction program. We then optimized the search algorithm of PL-PatchSurfer using the PDBbind dataset. Finally, we explored the utility of applying PL-PatchSurfer to a larger and more diverse dataset and showed that PL-PatchSurfer was able to provide a high early enrichment for most of the targets. To the best of our knowledge, PL-PatchSurfer is the first surface patch-based method that treats ligand complementarity at protein binding sites. We believe that using a surface patch approach to better understand protein-ligand interactions has the potential to significantly enhance the design of new ligands for a wide array of drug-targets

Theoretical Investigation of the Formation Mechanism of NH3 and HCN during Pyrrole Pyrolysis: The Effect of H2O

Coal is a major contributor to the global emission of nitrogen oxides (NOx). The NOx formation during coal utilization typically derives from the thermal decomposition of N-containing compounds (e.g., pyrrolic groups). NH3 and HCN are common precursors of NOx from the decomposition of N-containing compounds. The existence of H2O has significant influences on the pyrrole decomposition and NOx formation. In this study, the effects of H2O on pyrrole pyrolysis to form NOx precursors HCN and NH3 are investigated using the density functional theory (DFT) method. The calculation results indicate that the presence of H2O can lead to the formation of both NH3 and HCN during pyrrole pyrolysis, while only HCN is formed in the absence of H2O. The initial interaction between pyrrole and H2O determines the N products. NH3 will be formed when H2O attacks the C2 position of pyrrole with its hydroxyl group. On the contrary, HCN will be generated instead of NH3 when H2O attacks the C3 position of pyrrole with its hydroxyl group. In addition, the DFT calculations clearly indicate that the formation of NH3 will be promoted by H2O, whereas the formation of HCN is inhibite