Prediction of Deleterious Non-Synonymous SNPs Based on Protein Interaction Network and Hybrid Properties

Non-synonymous SNPs (nsSNPs), also known as Single Amino acid Polymorphisms (SAPs) account for the majority of human inherited diseases. It is important to distinguish the deleterious SAPs from neutral ones. Most traditional computational methods to classify SAPs are based on sequential or structural features. However, these features cannot fully explain the association between a SAP and the observed pathophysiological phenotype. We believe the better rationale for deleterious SAP prediction should be: If a SAP lies in the protein with important functions and it can change the protein sequence and structure severely, it is more likely related to disease. So we established a method to predict deleterious SAPs based on both protein interaction network and traditional hybrid properties. Each SAP is represented by 472 features that include sequential features, structural features and network features. Maximum Relevance Minimum Redundancy (mRMR) method and Incremental Feature Selection (IFS) were applied to obtain the optimal feature set and the prediction model was Nearest Neighbor Algorithm (NNA). In jackknife cross-validation, 83.27% of SAPs were correctly predicted when the optimized 263 features were used. The optimized predictor with 263 features was also tested in an independent dataset and the accuracy was still 80.00%. In contrast, SIFT, a widely used predictor of deleterious SAPs based on sequential features, has a prediction accuracy of 71.05% on the same dataset. In our study, network features were found to be most important for accurate prediction and can significantly improve the prediction performance. Our results suggest that the protein interaction context could provide important clues to help better illustrate SAP's functional association. This research will facilitate the post genome-wide association studies

Selective Synthesis of Manganese/Silicon Complexes in Supercritical Water

A series of manganese salts (Mn(NO3)2, MnCl2, MnSO4, and Mn(Ac)2) and silicon materials (silica sand, silica sol, and tetraethyl orthosilicate) were used to synthesize Mn/Si complexes in supercritical water using a tube reactor. X-ray diffraction (XRD), X-ray photoelectron spectrometer (XPS), transmission electron microscopy (TEM), and scanning electron microscopy (SEM) were employed to characterize the structure and morphology of the solid products. It was found that MnO2, Mn2O3, and Mn2SiO4 could be obtained in supercritical water at 673 K in 5 minutes. The roles of both anions of manganese salts and silicon species in the formation of manganese silicon complexes were discussed. The inorganic manganese salt with the oxyacid radical could be easily decomposed to produce MnO2/SiO2 and Mn2O3/SiO2. It is interesting to found that Mn(Ac)2 can react with various types of silicon to produce Mn2SiO4. The hydroxyl groups of the SiO2 surface from different silicon sources enhance the reactivity of SiO2

Characteristics of Vanadium-Based Coal Gasification Slag and the NH3-Selective Catalytic Reduction of NO

In order to realize the resource utilization of coal gasification slag (CGS) and to effectively control the emission of nitrogen oxides (NOx) in coke oven gas, the effect of the reaction conditions and vanadium loading over the CGS catalysts was carried out for the selective catalytic reduction (SCR) of NO by NH3. The various vanadium loaded CGS catalysts were prepared using impregnation methods. The addition of 1% vanadium to the CGS catalyst (V1/CGS) significantly enhanced the NO conversion at a wide temperature range of 180–290 °C. The catalysts were characterized by N2 adsorption/desorption, X-ray photoelectron spectroscopy, H2-temperature programmed reduction, NH3-temperature programmed desorption, Inductively coupled plasma optical emission spectrometer (ICP-OES), thermo gravimetric analyses (TGA), Fourier Transform infrared spectroscopy (FTIR), Scanning electron microscope-Energy dispersive spectrometer (SEM-EDS), and X-ray powder diffraction (XRD). The experimental results show the following: That (1) the NO removal efficiency of the sample CGS3 was the best, and it could be up to 100% under the experimental conditions; (2) The NO removal efficiency of the catalysts was higher in the atmosphere with SO2 than that without SO2; (3) The XRD results indicated the active component of vanadium was homogeneously dispersed over CGS and the active component of catalyst was V2O5 according to the XPS results. In particular, the NH3-TPD spectra of the vanadium loaded CGS catalyst showed that vanadium produced more acid sites, and the Lewis acid sites on the vanadium species were the active sites for the catalytic reduction of NO at 240–290 °C

Preparation of novel kaolin-based particle electrodes for treating methyl orange wastewater

International audienceA kaolin-based iron molybdate Fe2(MoO4)3-kaolin-450 (FM-kaolin-450), was successfully prepared through wet chemical process and characterized by scanning electron microscope (SEM), energy dispersive X-ray spectroscopy (EDXS), X-ray diffraction (XRD), Brunauer-Emmett-Teller (BET), Fourier transform infrared spectrometry (FT-IR) and X-ray photoelectron spectroscopy (XPS). Acting as particle electrodes, FM-kaolin-450 was applied in electrochemical degradation of methyl orange (MO) in aqueous solution. The effects of initial pH, particle electrodes dosage, initial MO concentration, and current density on chemical oxygen demand (COD) removal efficiency of MO were investigated. The results demonstrated that FM-kaolin-450 shows better catalytic properties and stability in MO electrocatalytic degradation. In order to further test its catalytic performance, some other dyes (Acid Orange II, Eeriochrome Blue Black R, and Methylene Blue) were also studied and the results showed that above 97% decoloration was observed for all tested dyes, indicating that FM-kaolin-450 could act as an efficient particle electrode in color removal in most dye wastewater

The effect of mass transfer conditions during plastic stage on sulfur removal from high organic-sulfur coal

A gas coal (B) was used to study the effect of volatiles on sulfur removal from a high organic-sulfur coking coal (A) from the perspective of mass transfer conditions. The mass transfer driving force and resistance of volatiles were analyzed in terms of fluidity development, permeability of coal plastic stage to gas flow, and volatile matter release. Carbonization using vertical and horizontal stacking modes of two coals were designed according to the release directions of volatiles during pyrolysis. Three pyrolysis temperatures (450, 475 and 510 ºC) were used to study mass transfer conditions. The semicokes were cut into pieces at fixed intervals along vertical and horizontal directions to determine the spatial sulfur distribution in semicoke. The gas coal volatiles helped the removal of sulfur within a limited distance that was related to the mass transfer conditions of volatiles, whereas permeability determined the mass transfer resistance of volatiles and their driving force was controlled by the amount and rate of volatile matter release.The research leading to these results received funding from the National Natural Science Foundation of China (U1910201, 21878208), Shanxi Province Science Foundation for Key Program (201901D111001(ZD)) and China Scholarship Council (CSC NO. 202006930015).Peer reviewe

Separation and physicochemical properties of residual carbon in gasification slag

Gasification slag is the solid waste produced in the coal gasification process, and its treatment and disposal problems are becoming more and more serious. In this study, the gasification slag produced in a chemical base in northern China and its residual carbon obtained by gravity separation of water medium were taken as the research objects, and their physicochemical properties were analyzed comprehensively. The residual carbon products, ash-rich products and high-ash products were obtained from the gasification slag after gravity separation. Under the optimal structure, the ignition loss of residual carbon products was reduced from 79.80% to 16.84%, and the yield was 11.64%. The high content of amorphous carbon and developed pores in the residual carbon provide the possibility of manufacturing high value-added materials. Raman spectrum showed that the residual carbon had lower aromaticity, higher content of small and medium aromatic ring structures, lower structural stability and easier combustion. Thermogravimetric combustion kinetics showed that the average combustion rate of residual carbon was 0.325(dm/dt)mean/%•min−1, the comprehensive combustion characteristic index was 1.41•10−9%2•min−2•°C−3. It has excellent performance and can be used as a raw material for mixed combustion in a circulating fluidized bed. The analysis of physical and chemical properties of residual carbon is of great significance for follow-up exploration of the resource utilization and high-value utilization of the residual carbon

Effect of Copper Precursors on the Activity and Hydrothermal Stability of CuII−SSZ−13 NH3−SCR Catalysts

A series of CuII−SSZ−13 catalysts are prepared by in-situ hydrothermal method using different copper precursors (CuII(NO3)2, CuIISO4, CuIICl2) for selective catalytic reduction of NO by NH3 in a simulated diesel vehicle exhaust. The catalysts were characterized by X−ray diffraction (XRD), scanning electron microscope (SEM), X−ray photoelectron spectroscopy (XPS), N2 adsorption-desorption, hydrogen-temperature-programmed reduction (H2−TPR), ammonia temperature-programmed desorption (NH3−TPD), and 27Al and 29Si solid state Nuclear Magnetic Resonance (NMR). The CuII−SSZ−13 catalyst prepared by CuII(NO3)2 shows excellent catalytic activity and hydrothermal stability. The NO conversion of CuII−SSZ−13 catalyst prepared by CuII(NO3)2 reaches 90% at 180 °C and can remain above 90% at a wide temperature range of 180–700 °C. After aging treatment at 800 °C for 20 h, the CuII−SSZ−13 catalyst prepared by CuII(NO3)2 still exhibits above 90% NO conversion under a temperature range of 240–600 °C. The distribution of Cu species and the Si/Al ratios in the framework of the synthesized CuII−SSZ−13 catalysts, which determine the catalytic activity and the hydrothermal stability of the catalysts, are dependent on the adsorption capacity of anions to the cation during the crystallization process due to the so called Hofmeister anion effects, the NO3− ion has the strongest adsorption capacity among the three kinds of anions (NO3−, Cl−, and SO42−), followed by Cl– and SO42– ions. Therefore, the CuII−SSZ−13 catalyst prepared by CuII(NO3)2 possess the best catalytic ability and hydrothermal stability