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.     

Redispersibility of Acrylate Polymer Powder and Stability of Its Reconstituted Latex

The acrylate redispersible polymer powder (RPP) was produced from acrylate latex via spray drying, which was synthesized by latex polymerization with the configuration of soft core and hard shell. The powder's redispersibility and stability of its reconstituted latex were achieved through incorporating monomer methacrylic acid (MAA), which has functional carboxyl group and can provide an ionization effect in alkaline range. The influence of pH value and MAA amount on the redispersibility and stability were studied. The stabilization mechanism for reconstituted latex was also investigated. The acrylate RPP has good redispersibility at MAA of 4–5% and pH values between 9.0 and 10.0. The reconstituted latex is stable at these conditions due to high zeta potential and strong electrostatic repulsion force.     

交联聚乙烯基吡咯烷酮快速前处理方法结合液相色谱-串联质谱分析红葡萄酒中酪蛋白过敏原

建立了红葡萄酒酪蛋白过敏原的质谱分析方法。选择专一性SRM离子对,建立3种亚型酪蛋白α-S1,α-S2,β的质谱定性与定量方法;利用交联聚乙烯基吡咯烷酮(PVPP)处理红葡萄酒有效提取蛋白,并直接快速酶解,使前处理缩短到2 h以内。结果表明,酪蛋白的回收率提高到80%以上,检出限达10μg/L。     

红外光谱电化学法研究对苯二酚的电化学氧化还原过程

利用现场红外光谱电化学、循环伏吸、导数循环伏吸法及其重构的电流-电位(i-E)曲线,研究对苯二酚(QH2)在不同溶剂中的电化学行为,得到可能的氧化还原机理。结果表明,在乙腈和中性非缓冲溶液中,QH2氧化终产物是对苯醌(Q)。在中性非缓冲溶液的还原的过程中,一部分Q在较正的电位下还原成QH2,另一部分Q在较负的电位下还原成Q2"。碱性溶液中,当加入1倍QH2量的OH-,循环伏安图(CV)出现2个电流相当的氧化峰(Q2",QH2);加入2倍OH-后,只出现一对氧化还原峰(Q2"/Q),从红外谱图上可清晰观察到电化学过程中氢键的变化。     

Ni基催化剂催化燃油重整耦合选择性催化还原NOx反应

分别以La₂O₂CO₃, CeO₂, ZrO₂和Al₂O₃为载体, 采用浸渍法制备了Ni基重整催化剂, 并以正十二烷模拟车载燃油进行催化重整反应以同时制备小分子碳氢化合物(HCs)和H₂, 考察了其在4wt%Ag/Al₂O₃上选择性催化还原(HC-SCR)氮氧化物(NO_x)的性能. 采用N₂吸附-脱附、X射线粉末衍射、H₂程序升温还原和热重等手段对Ni基催化剂进行了表征. 结果表明, 随着重整催化剂氧化还原性能增强, 产物中H₂浓度增加, 可参与SCR反应的HCs含量减少, 从而导致重整-SCR耦合体系上NO_x净化活性温度窗口向低温移动, NO_x最高转化率降低. Ni/ZrO₂+Ag/Al₂O₃耦合体系中H₂/HCs符合SCR反应所需的最优比例, 在柴油车典型排气温度范围内表现出良好的NO_x净化能力. 同时, 在Ni/ZrO₂+Ag/Al₂O₃耦合体系上考察了其燃油重整-SCR的活性稳定性. 结果显示, 重整催化剂的耐久性有待进一步提高.     

Synthesis and Crystal Structure of a B-H Activated Compound Containing a Furan Ring and an ortho-Carborane Cage

A new compound [CpCo（Se2C2BIoH9）CH2C（O）C4H30] has been synthesized and characterized by elemental analysis, IR spectroscopy, NMR, MS and single-crystal X-ray diffraction. The complex crystallizes in the monoclinic system, space group P21/c with a = 10.9481（10）, b = 24.6600（12）, c = 25.7430（14） A, β = 100.863（3）°, C42H57B30Co306Se6＂CH2C12＂0.25H20, Mr = 1722.16, V = 6825.6（8） A3, Dc= 1.676 g/cm3, Z = 1 and F（000） = 3346. The molecular structure shows a 1：1 ratio product of the two reactants of 16e half-sandwich complex CpCo（Se2C2B10H10） and alkyne 1-（2-furyl）-2-propyn-l-one. The hydrogen atom in the B（3） position of CpCo（Se2C2B10HIo） has been activated and migrated to the terminal carbon of 1-（2-furyl）- 2-propyn-l-one to form the B-CH2 unit. The title compound molecules are linked and extended further into a one-dimensional chain through atypical hydrogen bonds.     

Synthesis, Structure and Properties of a Novel Cobalt(Ⅱ) Bromide Complex Supported by Phosphine Ligands

<正>The C-Br bond of 2-bromothiophene was successfully cleavaged by tetrakis(trimethylphosphine)cobalt(0). Penta-coordinate cobalt(II) bromide complex 1 (α-C_4H_3S)CoBr(PMe_3)_3 as C-Br bond activation product was obtained. The molecular and crystal structures of complex 1 were determined by single-crystal X-ray diffraction. Complex 1 belongs to the orthorhombic crystal system, space group Pnma with a = 20.428(4) , b =11.036(2) , c = 9.201(2), V = 2074.3(7)~3, Z = 4, D_c = 1.442 g/cm~3, μ = 0.401 mm~(-1), F(000) = 924 and T = 273 K. Complex 1 was also characterized by elemental analysis, IR, UV-Vis, photoluminescence (PL) spectroscopy and TGA.     

Crowding effect induced phase transition of amphiphilic diblock copolymer in solution

The crowding agent induced phase transition of amphiphilic block copolymers in solution was explicitly considered. The influence of the size and the volume fraction of the crowding agent on the phase separation of amphiphilic diblock copolymers is investigated by using self-consistent field theory (SCFT) method. The concentration of the disorder to order transition of the block copolymer decreases when the size of the crowding agent is larger than that of the solvent. The higher volume fraction of the crowding agent will induce the transition of the block copolymer from disorder to order state at a lower concentration. The relation between the size and the volume fraction of the crowding agent is elucidated. When the size of the crowding agent is larger, its volume fraction of the disorder to order transition of the block copolymer will be lower. The conformation of the crowding agent considered as a polymer chain is also studied and compared.     

Thin-film polymerization and characterization of Sumitomo's Sumikasuper®-type liquid crystalline polymers

Using the thin film polymerization approach, we have studied the texture evolution when synthesizing a novel liquid crystalline polymer (LCP) system based on Sumikasuper^® LCPs. The main monomers used were p-acetoxybenzoic acid (ABA), 4,4′-biphenol (BP), isophthalic acid (IA), phthalic acid (PA) and terephthalic acid (TA). Polarizing optical microscopy (POM), FTIR, X-ray diffraction (XRD) and atomic force microscopy (AFM) were employed to study the thin film polymerization process and characterize the products. The generation and evolution of liquid crystal phases were monitored; the results revealed that there exists a composition range for the monomers to react and form liquid crystal materials. The critical temperature for LC formation in ABA/BP/IA system decreased with increasing ABA content. FTIR results confirmed the formation of polymers. AFM investigation suggested a similar process of morphological change to that observed using POM. An increasing surface roughness of the thin films with the progress of polymerization was also obtained from AFM analysis. A nematic LC texture of the polymer system was suggested by XRD examination. Results obtained by replacing BP with acetylated BP, and by conducting polymerization using two-monomer systems, suggest that BP units are included in polymers obtained by the thin film polymerization method.     

Analysis of cell gap-dependent driving voltage in a fringe field-driven homogeneously aligned nematic liquid crystal display

We have studied cell gap-dependent driving voltage characteristics in a homogeneously aligned nematic liquid crystal (LC) cell driven by a fringe electric field, termed the fringe field switching (FFS) mode. The results show that for the FFS mode using a LC with positive dielectric anisotropy, the operating voltage decreases as the cell gap decreases, whereas it increases with a decreasing cell gap when using a LC with negative dielectric anisotropy. The difference between LCs is explained by simulation and experiment.