Mechanism of enhanced conversion of 1,2,3-trichloropropane by mutant haloalkane dehalogenase revealed by molecular modeling

1,2,3-Trichloropropane (TCP) is a highly toxic, recalcitrant byproduct of epichlorohydrin manufacture. Haloalkane dehalogenase (DhaA) from Rhodococcus sp. hydrolyses the carbon–halogen bond in various halogenated compounds including TCP, but with low efficiency (k _cat/K _m = 36 s^-1 M^-1). A Cys176Tyr-DhaA mutant with a threefold higher catalytic efficiency for TCP dehalogenation has been previously obtained by error-prone PCR. We have used molecular simulations and quantum mechanical calculations to elucidate the molecular mechanisms involved in the improved catalysis of the mutant, and enantioselectivity of DhaA toward TCP. The Cys176Tyr mutation modifies the protein access and export routes. Substitution of the Cys residue by the bulkier Tyr narrows the upper tunnel, making the second tunnel “slot” the preferred route. TCP can adopt two major orientations in the DhaA enzyme, in one of which the halide-stabilizing residue Asn41 forms a hydrogen bond with the terminal halogen atom of the TCP molecule, while in the other it bonds with the central halogen atom. The differences in these binding patterns explain the preferential formation of the (R)- over the (S)-enantiomer of 2,3-dichloropropane-1-ol in the reaction catalyzed by the enzyme.     

Solution synthesis of large-scale, high-sensitivity ZnO/Si hierarchical nanoheterostructure photodetectors

This Communication reports a low-cost solution fabrication of wafer-scale ZnO/Si branched nanowire heterostructures and their high photodetection sensitivity, with an ON/OFF ratio larger than 250 and a peak photoresponsivity of 12.8 mA/W at 900 nm. This reported unique 3D branched nanowire structure offers a generic approach for the integration of new functional materials for photodetection and photovoltaic applications.     

The synthesis of iron–nickel alloy nanoparticles using a reverse micelle technique

Nanosized Fe_0.2Ni_0.8 particles were prepared by reducing their salts with sodium borohydride (NaBH₄) in cationic water-in-oil (w/o) microemulsions of water/cetyl-trimethyl-amonium bromide (CTAB) and n-butanol/isooctane at 25 °C. According to the TEM and X-ray diffraction analyses, the synthesized particles were around 4–12 nm in size. Due to their nanodimensions, the particles had a primitive cubic (pc) structure rather than the body-centered cubic (BCC) structure of the bulk material. An examination of the synthesis from the reverse micelle reveals that the morphology of the iron–nickel alloy nanoparticles depends mainly on the microemulsion's composition. The magnetization of the nanoparticles was much lower than that of the bulk material, reflecting the influence of the nanodimensions on the particles’ magnetizations.     

Novel superconducting phases in copper oxides and iron-oxypnictides: NMR studies

We reexamine the novel phase diagrams of antiferromagnetism (AFM) and high-T_c superconductivity (HTSC) for a disorder-free CuO₂ plane based on an evaluation of local hole density (p) by site-selective Cu-NMR studies on multilayered copper oxides. Multilayered systems provide us with the opportunity to research the characteristics of the disorder-free CuO₂ plane. The site-selective NMR is the best and the only tool used to extract layer-dependent characteristics. Consequently, we have concluded that the uniform mixing of AFM and SC is a general property inherent to a single CuO₂ plane in an underdoped regime of HTSC. The T=0 phase diagram of AFM constructed here is in quantitative agreement with the theories in a strong correlation regime which is unchanged even with mobile holes. This Mott physics plays a vital role for mediating the Cooper pairs to make T_c of HTSC very high. By contrast, we address from extensive NMR studies on electron-doped iron-oxypnictides La1111 compounds that the increase in T_c is not due to the development of AFM spin fluctuations, but because the structural parameters, such as the bond angle α of the FeAs₄ tetrahedron and the a-axis length, approach each optimum value. Based on these results, we propose that a stronger correlation in HTSC than in FeAs-based superconductors may make T_c higher significantly.     

缓冲层对量子阱二能级系统中电子子带间跃迁光吸收的影响

由于ZnO缓冲层对纤锌矿ZnO/Mg_xZn_(1-x)O有限深单量子阱结构左垒的限制作用,导致阱和右垒的尺寸、Mg组分值等因素将影响系统中形成二能级.本文考虑内建电场、导带弯曲及材料掺杂对实际异质结势的影响,利用有限差分法数值求解Schr?dinger方程,获得电子的本征能级和波函数,探讨ZnO缓冲层对此类量子阱形成二能级系统的尺寸效应及三元混晶效应的影响;利用费米黄金法则探讨缓冲层、左垒、阱及右垒宽度和三元混晶效应对此类量子阱电子子带间跃迁光吸收的影响.计算结果显示:对于加入ZnO缓冲层的ZnO/Mg_xZn_(1-x)O有限深单量子阱二能级系统,左垒宽度临界值会随着阱宽和Mg组分值的增大而逐渐减小,随着右垒宽度和缓冲层厚度的增大而逐渐增大;量子阱中电子子带间跃迁光吸收峰会随着左垒、右垒尺寸以及Mg组分的增大发生蓝移,随着阱宽增大而发生红移.本文所得结果可为改善异质结器件的光电性能提供理论指导.     

Measurement of the wrong-sign decays D0 --> K+ pi- pi0 and D0 --> K+ pi- pi+ pi-, and search for CP violation

Using 281 fb-1 of data from the Belle experiment recorded at or near the (4S) resonance, we have measured the rates of the "wrong-sign" decays D0 --> K+ pi- pi0 and D0 --> K+ pi- pi+ pi- relative to those of the Cabibbo-favored decays D0 --> K- pi+ pi0 and D0 --> K- pi+ pi+ pi-. These wrong-sign decays proceed via a doubly Cabibbo-suppressed amplitude or via D0-D0 mixing; the latter has not yet been observed. We obtain R(WS)(K pi pi0) = [0.229 +/- 0.015(stat)(+0.013)(-0.009)(syst)]% and R(WS)(K3pi) = [0.320 +/- 0.018(stat)(+0.018)(0.013)(syst)]%. The CP asymmetries are measured to be -0.006 +/- 0.053 and -0.018 +/- 0.044 for the K+ pi- pi0 and K+ pi- pi+ pi- final states, respectively.     

Wavelet processing and digital interferometric contrast to improve reconstructions from X‐ray Gabor holograms

In this work, the application of an undecimated wavelet transformation together with digital interferometric contrast to improve the resulting reconstructions in a digital hard X‐ray Gabor holographic microscope is shown. Specifically, the starlet transform is used together with digital Zernike contrast. With this contrast, the results show that only a small set of scales from the hologram are, in effect, useful, and it is possible to enhance the details of the reconstruction.     

Pressure effect on the electron mobility in AlAs/GaAs quantum wells

By taking the influence of optical phonon modes into account, this paper adopts the dielectric continuum phonon model and force balance equation to investigate the electronic mobility parallel to the interfaces for AlAs/GaAs semiconductor quantum wells (QWs) under hydrostatic pressure. The scattering from confined phonon modes, interface phonon modes and half-space phonon modes are analysed and the dominant scattering mechanisms in wide and narrow QWs are presented. The temperature dependence of the electronic mobility is also studied in the temperature range of optical phonon scattering being available. It is shown that the electronic mobility reduces obviously as pressure increases from 0 to 4GPa, the confined longitudinal optical (LO) phonon modes play an important role in wide QWs, whereas the interface optical phonon modes are dominant in narrow QWs, the half-space LO phonon modes hardly influence the electronic mobility expect for very narrow QWs.     

Direct Monitoring of Thickness and Refractive Index of Optical Thin Film Deposited on Fiber End-face

We propose a system for depositing thin films on waveguides which enables low-temperature deposition and precise control of the refractive index and film thickness. It is composed of a conventional ion-beam sputtering (IBS) system and a new system for directly monitoring film characteristics during deposition. We controlled refractive indices over a wide range from 1.52 to 1.97 by moving the sputtering targets (SiO₂ and Si₃N₄) in the IBS system. The refractive index or film thickness was in-situ monitored by observing the optical power reflected from the end-face of a monitoring fiber set in the deposition chamber. Antireflection coating films were successfully deposited on a fiber end-face and a laser diode chip facet with low reflectivity from 0.05 to 0.07%. This deposition system is attractive for constructing highly functional optical devices for future photonic networks.