Elucidation of the binding sites of sodium dodecyl sulfate to β-lactoglobulin using hydrogen/deuterium exchange mass spectrometry combined with docking simulation

Hydrogen/deuterium exchange mass spectrometry (H/DX MS) has become a powerful tool to investigate protein-protein and protein-ligand interactions, but it is still challenging to localize the interaction regions/sites of ligands with pepsin-resistant proteins such as lipocalins. β-Lactoglobulin (BLG), a member of the lipocalin family, can bind a variety of small hydrophobic molecules including retinols, retinoic acids, and long linear fatty acids. However, whether the binding site of linear molecules locates in the external groove or internal cavity of BLG is controversial. In this study we used H/DX MS combined with docking simulation to localize the interaction sites of a tested ligand, sodium dodecyl sulfate (SDS), binding to BLG. H/DX MS results indicated that SDS can bind to both the external and the internal sites in BLG. However, neither of the sites is saturated with SDS, allowing a dynamic ligand exchange to occur between the sites at equilibrium state. Docking studies revealed that SDS forms H-bonds with Lys69 in the internal site and Lys138 and Lys141 in the external site in BLG via the sulfate group, and interacts with the hydrophobic residues valine, leucine, isoleucine and methionine within both of the sites via its hydrocarbon tail, stabilizing the BLG-SDS complex.     

硒蒸气浓度对制备CIGS薄膜的影响

采用“预制层硒化法”制备CuIn_1-xGa_xSe₂ (CIGS)薄膜. 基于自主设计的“双层管式硒化装置”, 通过控制硒蒸气浓度优化退火工艺, 研究硒蒸气浓度对薄膜光电性能的影响. 利用俄歇电子能谱(AES)和X射线衍射分析(XRD)等手段对不同硒浓度氛围下生成的CIGS薄膜的成分和物相进行表征, 并在AM1.5、1000 W·m^-2的标准光照条件下比较相应CIGS电池器件的输出性能. 实验结果表明: 饱和硒蒸气下退火得到的样品, 基底钼膜遭到严重腐蚀破坏, 失去背电极功能; 在低浓度硒气氛下退火不能有效消除CIGS薄膜的偏析和缺陷, 以致光电转换效率低; 而在无硒惰性氛围下退火的样品, 生成了物相均一化的CIGS薄膜, 由此制备的CIGS电池取得了8.5%的转换效率.     

Instant visual detection of trinitrotoluene particulates on various surfaces by ratiometric fluorescence of dual-emission quantum dots hybrid

To detect trace trinitrotoluene (TNT) explosives deposited on various surfaces instantly and on-site still remains a challenge for homeland security needs against terrorism. This work demonstrates a new concept and its utility for visual detection of TNT particulates on various package materials. The concept takes advantages of the superior fluorescent properties of quantum dots (QDs) for visual signal output via ratiometric fluorescence, the feasibility of surface grafting of QDs for chemical recognition of TNT, and the ease of operation of the fingerprint lifting technique. Two differently sized CdTe QDs emitting red and green fluorescences, respectively, have been hybridized by embedding the red-emitting one in silica nanoparticles and covalently linking the green-emitting one to the silica surface, respectively, to form a dual-emissive fluorescent hybrid nanoparticle. The fluorescence of red QDs in the silica nanoparticles stays constant, whereas the green QDs functionalized with polyamine can selectively bind TNT by the formation of Meisenheimer complex, leading to the green fluorescence quenching due to resonance energy transfer. The variations of the two fluorescence intensity ratios display continuous color changes from yellow-green to red upon exposure to different amounts of TNT. By immobilization of the probes on a piece of filter paper, a fingerprint lifting technique has been innovated to visualize trace TNT particulates on various surfaces by the appearance of a different color against a yellow-green background under a UV lamp. This method shows high selectivity and sensitivity with a detection limit as low as 5 ng/mm(2) on a manila envelope and the attribute of being seen with the naked eye.     

Ionic liquid-functionalized graphene as modifier for electrochemical and electrocatalytic improvement: comparison of different carbon electrodes

Electrochemical activities of typically electrochemical targets at three kinds of modified carbon electrodes, i.e. carbon ionic liquid electrode (CILE), graphene/carbon paste electrode (CPE), and ionic liquid-functionalized graphene (IL-graphene)/CPE, were compared in detail. The redox processes of the probes at IL-graphene/CPE were faster than those at CILE and graphene/CPE from cyclic voltammetry. An electrochemical method for the simultaneous determination of guanine and adenine was described with detection limits of 6.5 × 10⁻⁸ mol L⁻¹ (guanine) and 3.2 × 10⁻⁸ mol L⁻¹ (adenine). Single A → G mutation of sequence-specific DNA could be discriminated by the IL-graphene/CPE.     

Cyclic bipyridine glycosides from the marine-derived actinomycete Actinoalloteichus cyanogriseus WH1-2216-6

Cyanogrisides A-D (1-4), four new glycosidic derivatives of bipyridine featuring a novel cyclic glycoside generated by vicinal hydroxyl groups of an aglycone with both the anomeric center and the adjacent carbonyl of a keto sugar, were isolated from the marine-derived actinomycete Actinoalloteichus cyanogriseus WH1-2216-6. The structures of 1-4 were elucidated by spectroscopic analysis, X-ray single crystal diffraction, CD spectra, and chemical methods.     

Higher power moments of the Riesz mean error term of symmetric square L-function

Let be the error term of the Riesz mean of the symmetric square L-function. We give the higher power moments of and show that if there exists a real number A₀:=A₀(ρ)>3 such that , then we can derive asymptotic formulas for , 3?h<A₀, h∈N. Particularly, we get asymptotic formulas for , h=3,4,5 unconditionally.     

Numerical solution of electromagnetic scattering from a large partly covered cavity

The paper focuses on the numerical study of electromagnetic scattering from two-dimensional (2D) large partly covered cavities, which is described by the Helmholtz equation with a nonlocal boundary condition on the aperture. The classical five-point finite difference method is applied for the discretization of the Helmholtz equation and a linear approximation is used for the nonlocal boundary condition. We prove the existence and uniqueness of the numerical solution when the medium in the cavity is y-direction layered or the number of the mesh points on the aperture is large enough. The fast algorithm proposed in Bao and Sun (2005) [2] for open cavity models is extended to solving the partly covered cavity problem with (vertically) layered media. A preconditioned Krylov subspace method is proposed to solve the partly covered cavity problem with a general medium, in which a layered medium model is used as a preconditioner of the general model. Numerical results for several types of partly covered cavities with different wave numbers are reported and compared with those by ILU-type preconditioning algorithms. Our numerical experiments show that the proposed preconditioning algorithm is more efficient for partly covered cavity problems, particularly with large wave numbers.     

Chelating template-induced encapsulation of NiO cluster in mesoporous silica via anionic surfactant-templated route

In this study, we develop a novel one-step method for synthesis of nickel oxide/silicon dioxide (NiO/SiO(2)) mesoporous composites by using N-hexadecyl ethylenediamine triacetate (HED3A) as structure-directing agent. Besides playing a role in directing the mesophase formation, the anionic surfactant also functions as a chelating agent that binds nickel ions. Ultraviolet-visible (UV-vis) and Fourier transform infrared (FTIR) spectroscopic analyses were undertaken to determine the chelating ability between HED3A and nickel ions. By adjusting the molar ratio of Ni(2+)/HED3A in the template solution, a series of mesoporous composites with various NiO contents were obtained after calcination. These composites were characterized by X-ray diffraction (XRD), high resolution transmission electron microscopy (HRTEM), and nitrogen adsorption/desorption. The results showed that the generated NiO nanoparticles were aggregated into clusters with the size less than 20 nm, and the composites retained mesoporous characteristics even with high NiO contents. HRTEM images also revealed the migration and aggregation for NiO nanoparticles during the sintering process. Moreover, the energy-dispersive X-ray spectrum (EDX) results showed a close linear relationship between Ni/Si in the composites and Ni(2+)/HED3A in the templates. This chelating surfactant-assistant encapsulation route has the potential to synthesize diversiform metal oxide/silica mesoporous composites with designated compositions.     

AlCl3-promoted highly regio- and diastereoselective [3 + 2] cycloadditions of activated cyclopropanes and aromatic aldehydes: construction of 2,5-diaryl-3,3,4-trisubstituted tetrahydrofurans

The AlCl(3)-catalyzed [3 + 2] cycloaddition reaction of diethyl trans-2,3-disubstituted cyclopropane-1,1-dicarboxylates and aromatic aldehydes was carried out under mild conditions to provide a series of diethyl 2,5-diaryl-4-benzoyltetrahydrofuran-3,3-dicarboxylates in moderate to good yields with excellent diastereoselectivities. While common 2,5-cis products were obtained with electron-neutral or electron-poor aryl aldehydes, the much less common 2,5-trans products were obtained in excellent diastereoselectivities when electron-rich aryl aldehydes were used. The relative configurations of those typical products were confirmed by X-ray crystallographic analyses.     

Anisotropic oxygen plasma etching of colloidal particles in electrospun fibers

Oxygen plasma etching of electrospun polymer fibers containing spherical colloids is presented as a new approach towards anisotropic colloidal nanoparticles. The detailed morphology of the resulting nanoparticles can be precisely controlled in a continuous way. The same approach is also amenable to prepare inorganic nanoparticles with double-sided patches.