TargetATPsite: A template‐free method for ATP‐binding sites prediction with residue evolution image sparse representation and classifier ensemble

Understanding the interactions between proteins and ligands is critical for protein function annotations and drug discovery. We report a new sequence‐based template‐free predictor (TargetATPsite) to identify the Adenosine‐5′‐triphosphate (ATP) binding sites with machine‐learning approaches. Two steps are implemented in TargetATPsite: binding residues and pockets predictions, respectively. To predict the binding residues, a novel image sparse representation technique is proposed to encode residue evolution information treated as the input features. An ensemble classifier constructed based on support vector machines (SVM) from multiple random under‐samplings is used as the prediction model, which is effective for dealing with imbalance phenomenon between the positive and negative training samples. Compared with the existing ATP‐specific sequence‐based predictors, TargetATPsite is featured by the second step of possessing the capability of further identifying the binding pockets from the predicted binding residues through a spatial clustering algorithm. Experimental results on three benchmark datasets demonstrate the efficacy of TargetATPsite. © 2013 Wiley Periodicals, Inc.     

Surfactant-Free Multiple Pickering Emulsions Stabilized by Combining Hydrophobic and Hydrophilic Nanoparticles

A series of W/O/W or O/W/O emulsion stabilized solely by two different types of solid nanoparticles were prepared by a two-step method. We explored the option of particular emulsifiers for the multiple Pickering emulsions, and a variety of nanoparticles (silica, iron oxide, and clay) only differing in their wettability was used. The primary W/O emulsion was obtained by the hydrophobic nanoparticles, and then the hydrophilic nanoparticles were used as emulsifier in the secondary emulsification to prepare the W/O/W emulsion. In a similar way, the primary O/W emulsion of the O/W/O emulsion was stabilized by the hydrophilic nanoparticles, while the secondary emulsification to prepare the O/W/O emulsion was effected with the hydrophobic nanoparticles. The resultant multiple Pickering emulsion was stable to coalescence for more than 3 months, except the W/O/W emulsions of which the secondary emulsion stabilized by clay nanoparticles became a simple O/W emulsion in a day after preparation. Moreover, the temperature and pH sensitive poly(N-isopropylacrylamide-co-methacrylic acid) (P(NIPAm-co-MAA)) microgels were introduced as an emulsifier for the secondary emulsification to obtain the stimulus-responsive multiple W/O/W emulsion. Such microgel-stabilized multiple emulsions could realize the efficient controlled release of water-soluble dye, Rhodamine B (RB) on demand in a multiple-emulsion delivery system.      

Regioselective Nitration of Phenols by NaNO3 in Microemulsion

Highly regiospecific mononitration of phenols and substituted phenols was carried out in TX100-based microemulsion. The use of inexpensive and relatively nontoxic acidic reagent is an advantage of this method. The effect of various parameters such as concentration of NaNO₃, temperature, and agitation speed on reaction system have been investigated. Exclusive ortho-selectivity was observed for all the phenols subjected to this protocol.     

Influence of AC Electric Field on Macroscopic Network of Carbon Nanotubes in Polystyrene

CVD‐grown multiwall carbon nanotubes are dispersed in styrene monomer. During the polymerization of styrene, an AC electric field is applied to induce the CNTs to align along the electric field line to form a macroscopic nanotube network in polystyrene matrix. The dielectrophoresis force and the electric field redistribution at the CNTs apexes are responsible for alignment of the CNTs as well as bonding between the CNTs. Parameters such as field strength and nanotube weight fraction are varied. The results indicate that the macroscopic CNTs alignment along electric field direction can be observed only if the AC voltage reaches or is higher than certain values, and the higher the electric field frequency is, the more uniformly the CNTs align along electric field direction. In addition, nanotube concentration also affects the alignment of CNTs. According to the results of this study, the CNTs will align into a developed network in polystyrene matrix under a proper combination of three parameters of the electric field voltage, frequency, and the CNTs concentration.     

Synthesis and Properties of Aromatic Side Chained N‐Acyltaurate Surfactants

A series of anionic N‐acyltaurate surfactants, side chain containing aromatic nucleus (abbreviated as SAATT), were synthesized via Williamson reaction, hydrolyzation, and acylation. Krafft temperatures and surface properties of these surfactants at 30°C, that is, critical micelle concentration, cmc, surface excess concentration, Γ_max, surface area demand per molecule, A _min, efficiency in surface tension reduction, pC₂₀, effectiveness in surface tension reduction, π_cmc, and cmc/C₂₀ parameter were determined. It was shown that these surfactants exhibit good solubility which was confirmed by measuring Krafft temperature. The cmc of SAATT was much smaller than that of conventional surfactants with similar effective carbon numbers, and shifted to lower concentration with increasing hydrocarbon chain length. In addition, the γ_cmc decreased with decrease in Γ_max. The pC₂₀ and the cmc/C₂₀ got larger with the increase in hydrocarbon chain length. From the fluorescence intensity ratios of I ₁ (373 nm) and I ₃ (384 nm) using pyrene as a probe, it was indicated that the molecules of SAATT formed loose micelles with a broad size distribution.     

Studies on the Effects of Additional Components on Micellization of CTAB via Surface Tension Measurements

The effects of Tris-HCl buffer solution on the cmc of cetyltrimethylammonium bromide (CTAB) were studied by surface tension measurement. The result shows that the effect of the buffer solution depends on the interaction between CTAB and NaCl and the structure accelerants of water, Tris. A series of parameters, including the critical micelle concentration (cmc), the surface tension at cmc (γ_cmc), the adsorption efficiency (pC₂₀), and the effectiveness of surface tension reduction (∏_cmc) were obtained from the surface tension measurements in the presence of glycine with different concentration in the Tris-HCl buffer solution at 27°C. In addition, maximum surface excess concentration (Γ _max) and minimum surface area per molecule (A_min) at the air-water interface were estimated according to the Gibbs adsorption isotherm. The thermodynamic parameters (Δ C _p,m , Δ H _m,tr , Δ C _p,m,tr ) of micellization for CTAB in the absence and presence of glycine at different temperature were also been obtained.     

Synthesis and Characterization of Mesoporous Silica Templated by Amphiphilic RTILs

This article reports a novel preparation of mesoporous silica with series of 1-alky-3-methylimidazolium bromide (C_nMIM)Br (n = 12, 14, 16), a kind of amphiphilic room-temperature ionic liquids (RTILs), as a template via a sol-gel nanocasting technique. The pore morphology and structures of these mesoporous silica were characterized by Transmission electron microscopy (TEM). The results show that the RTIL bearing longer alkyl chain is preferred to form the mesoporous silica material with bigger pores. (C₁₆MIM)Br has been chosen to study how the various influencing factors affect the synthesis and structure of the mesoporous silica material, such as the acid concentration, the solling time, the gelling time and the calcination time. N₂ adsorption-desorption isotherms measurement was used to characterize the pore size distribution and BET surface area. The results indicate that all of the factors can make an influence on the preparation of the mesoporous silica, which is more sensitive to the concentration of the acid.     

小球藻热裂解油催化加氢精制研究

以Ni-Co-Pd/γ-Al₂O₃为催化剂,在固定床反应器中研究了小球藻热裂解油的催化加氢精制。在较低加氢压力(2×10⁶ Pa)下考察了加氢温度和氢油比(体积比)对精制生物油的含水率、热值、运动黏度和十六烷值等参数的影响,并对加氢前后油品进行了元素分析和GC-MS分析。结果表明,在2×10⁶ Pa压力下,氢油比为120:1,温度为300 ℃时,精制油收率达89.6%,热值和十六烷值较加氢前分别增加了17.94%和71.2%,黏度下降66.32%。元素分析和GC-MS分析表明,精制生物油的H/C原子比由1.55提高至1.97,氧、氮、硫含量明显降低,脱氧率达到80.46%。精制油中的有机酸、酯、酮、醛的含量明显降低,烷烃和醇醚含量明显增加。     

超临界水中钾对甲醛降解过程影响的研究

为掌握生物质中钾对生物质超临界水降解过程的影响,选择生物质气化转化过程中生成的重要小分子中间产物甲醛作为研究对象,研究不同工艺条件下(反应温度400～650℃、压力23～29 MPa、停留时间4～12 s),单一钾成分(KHCO₃/K₂CO₃/KCl)或混合钾成分(KHCO₃、K₂CO₃、KCl)对甲醛超临界水降解气体产物的影响。结果表明,KHCO₃、K₂CO₃、KCl、混合钾均降低了气体产物中CO的体积分数,提高了CO₂的体积分数,但KCl的影响程度弱于其他三种钾成分。此外,由于不同钾成分均不利于气体产物中CO和H₂体积分数的提高,从而使得气体产物的热值降低。KHCO₃、K₂CO₃、KCl、混合钾均降低了H₂、CO、CO₂的产率以及气化率,其对H₂产率以及气化率的抑制程度从大到小依次为:混合钾、KHCO₃、K₂CO₃、KCl,且提高反应温度、延长反应停留时间时抑制气体生成的作用相对越明显。而当反应压力改变时,钾成分对H₂产率及气化率的影响程度变化较小。较高反应温度、较高反应压力、较长停留时间时,混合钾中各成分出现协同作用,明显抑制了气体产物的生成。     

碳酸钾催化的铁基氧载体煤催化化学链燃烧

研究了K₂CO₃催化剂及惰性担体对铁基氧载体煤化学链燃烧的影响.实验结果表明,K₂CO₃的添加可明显促进铁基氧载体与煤之间的反应速率,其原因可归结为从氧载体上迁移到煤颗粒上的K₂CO₃对煤-CO₂气化步骤的催化作用(该步骤为整个还原过程的速率控制步骤);由于K₂CO₃本身的促熔效果及加入K₂CO₃后导致的剧烈氧化还原反应,可以发现,K₂CO₃会增大铁基氧载体的烧结;不同惰性担体对铁基氧载体与煤的反应性影响不大,这是由于惰性担体对还原速控步没有影响;K₂CO₃在多循环化学链燃烧过程中依然可以保持一定的催化活性,另外由于催化剂的流失与失活,使得氧载体的反应活性有所下降.