鲍曼不动杆菌LpxC的同源模建及分子对接

鲍曼不动杆菌已成为最普遍的医院致病菌,且耐药情况严峻.LpxC作为新抗菌药物靶点被大量研究,但鲍曼不动杆菌LpxC晶体尚未解析得到,基于其结构的药物设计等工作无法开展.以铜绿假单胞菌LpxC晶体结构为模板,通过同源模建方法获得鲍曼不动杆菌LpxC结构模型.较好的Ramachandran plot分布和Profile-3D结果验证了模型的合理性.用分子动力学模拟优化鲍曼不动杆菌LpxC模型,修补部分不合理构象.后续分子对接结果显示S构型的苄氧乙酰基羟肟酸类抑制剂比R构型分子能更有效地结合在F191,H237和K238组成的较浅口袋中,这可能是S构型抑制剂活性更高的主要因素,模拟结果与实验数据吻合较好.     

Measuring grain rotation at the nanoscale

In this paper, we introduced a method to measure grain rotation of nanomaterials under external stress using a high pressure diamond anvil cell and the Laue microdiffraction technique at a synchrotron facility. We used tungsten carbide marker crystals to investigate grain rotation activities of 3 and 500?nm nickel media. Our results show that the grain rotation of 3 and 500?nm nickel nanocrystals increase with pressure and finally rotation of 500?nm nickel tends to stop at a lower pressure/stress level than 3?nm nickel. 3?nm nickel nanocrystals show a higher rotation magnitude than 500?nm nickel nanocrystals. Our measurements show an effective method to study the grain rotation of nanomaterials especially in ultrafine nanocrystals.     

广义黏性逼近方法及其应用

黏性逼近方法在非扩张映射不动点问题的研究中扮演着重要的角色。提出了一类广义黏性逼近方法，在一定条件下，证明了该算法的收敛性.作为应用，将所得的收敛性结果应用于求解约束凸优化问题与双层优化问题。     

Stereoselective Synthesis of Phosphorus Analogs of (R)-Carnitine and (R)-Gabob

Bioreduction of 3-substituted-2-oxoalkanephosphonates by baker's yeast afforded corresponding 2-hydroxy-alkanephosphonates in good yields and ee value. These compounds ( 2a,b ) could serve as useful chirons for the stereoselective synthesis of phosphorus analogs of (R)-Carnitine and (R)-GABOB.     

Self Organization and Redox Behavior of Poly(vinylferrocene)-block-Poly(isobutylene)-block-Poly(vinylferrocene) Triblock Copolymer †

Self organization and redox behavior of a ferrocene containing triblock copolymer, poly(vinylferrocene)-block-poly(isobutylene)-block-poly(vinylferrocene), with narrow molecular weight distribution in solutions and in thin films were investigated. Dynamic light scattering studies of the block copolymer in dilute solutions indicated that the polymer chains aggregated at relatively low concentrations. The aggregations of polymer chains were observed in toluene, as well as in tetrahydrofuran at concentrations as low as 0.014 mg/mL and 0.0045 mg/mL, respectively. Thin films of the copolymer showed reversible single electron redox behavior, similar to that of ferrocene. Morphology and micro-phase separation of the copolymer was analyzed by transmission electron microscopy.     

Patterning Flexible Substrates Using Surface Relief Structures in Azobenzene Functionalized Polymer Films

A novel method for maskless micro-patterning of polymeric substrates is presented. First, an azobenzene functionalized polymer film is spin-coated on a Poly (ethylene terephthalate) (PET) sheet. Then surface relief structures are optically inscribed on the polymer film by interference of laser beams. The patterned azobenzene functionalized film is then etched in the plasma chamber such that the gratings are transferred to the PET substrate. Finally, any remaining azobenzene functionalized polymer is dissolved away using an appropriate solvent. This method of patterning can be broadly applied to a variety of flexible/polymeric substrates and the resolution is not limited by the substrate thermo-mechanical properties.     

Strong covalent bonding modulated graphene oxide/epoxy interfacial enhancement and advanced corrosion resistance

Abstract

Chemically functionalized graphene oxide [multi-amino functionalized graphene oxide (MAGO)] was achieved by building covalent bonds between graphene oxide (GO) and a small molecule containing benzene structure and multi-amino groups. Fourier transform infrared, X-ray diffraction, X-ray photo electron spectroscopy and TEM-EDX results certified that the molecule was successfully grafted onto GO nanosheets. Subsequently, functionalized GO was incorporated into waterborne epoxy (EP) coating through ball-milling method. This molecular design can significantly improve the dispersion of MAGO in EP matrix, as well as the compatibility and interaction between MAGO and EP. Compared with GO/EP, the water absorption of MAGO/EP decreased from 4.38 to 2.59%, the adhesion strength of MAGO/EP increased from 4.72 to 6.32?MPa after immersion of 40?days in 3.5% NaCl solution. Incorporation of 1?wt% of MAGO into EP matrix prominently improved the long-term corrosion resistance. The impedance modulus of GO/EP coating decreased by four orders after 40 days immersion, while that of MAGO/EP coating only decreased by one order. The impedance modulus was still 1.47?×?10⁸ Ω cm², and two-time constant wasn’t detected for MAGO/EP coating. This research developed a novel green anticorrosion coating with enhanced durability for metal protection.