紫色球杆菌视紫红质光谱特性的机器学习研究

近年来，机器学习等人工智能技术被应用于蛋白质工程，其在蛋白质结构、功能预测、催化活性等研究中具有独特优势。在未知蛋白质结构的情况下，将蛋白质序列和功能特性与机器学习相结合，基于序列-活性关系（innovative sequence-activity relationship，ISAR）算法，将蛋白质氨基酸序列数字化，用快速傅里叶变换（fast four transform，FFT）进行预处理，再进行偏最小二乘回归建模，可在数据集较少情况下拟合得到最佳模型。通过机器学习对紫色球杆菌视紫红质（gloeobacter violaceus rhodopsin，GR）的突变体蛋白质氨基酸序列与光谱最大吸收波长进行建模，获得了最佳模型。用最佳索引LEVM760106建模得到的确定系数R² 为0.944，均方误差E为11.64。用小波变换进行的预处理，其R² 虽也约为0.944，但E大于11.64，不及FFT进行的预处理。方法较好地解决了蛋白质序列与功能特性之间的数学建模问题，在蛋白质工程中可为预测更优的突变体提供支持。     

Re-study of Nucleon Pole Contribution in J/

[1]V.D.Burkert,Phys.Lett.B 72 (1997) 109. [2]S.Capstick and W.Roberts,Prog.Part.Nucl.Phys.45 (2000) S241,and references therein. [3]B.S.Zou,Nucl.Phys.A 675 (2000) 167c; B.S.Zou,Nucl.Phys.A 684 (2001) 330; BES Collaboration (J.Z.Bai,et al.) Phys.Lett.B 510 (2001) 75; BES Collaboration (M.Ablikim,et al.),hep-ex/0405030. [4]R.Sinha and Susumu Okubo,Phys.Rev.D 30 (1984)2333. [5]W.H.Liang,P.N.Shen,B.S.Zou,and A.Faessler,Euro.Phys.J A 21 (2004) 487. [6]Particle Data Group,Euro.Phys.J.C 15 (2000) 1. [7]K.Tsushima,A.Sibrtsev,and A.W.Thomas,Phys.Lett.B 390 (1997) 29. [8]J.Kogut,Rev.Mod.Phys.51 (1979) 659; Rev.Mod.Phys.55 (1983) 775. [9]Q.Haider and L.C.Liu,J.Phys.G 22 (1996) 1187; L.C.Liu and W.X.Ma,J.Phys.G 26 (2000) L59. [10]V.G.J.Stoks,R.A.M.Klomp,C.P.F.Terheggen,and J.J.de Swart,Phys.Rev.C 49 (1994) 2950. [11]H.Haberzettl,C.Bennhold,T.Mart,and T.Feuster,Phys.Rev.C 58 (1998) R40. [12]Y.Oh,A.I.Titov,and T.-S.H.Lee,Phys.Rev.C 63(2001) 25201.     

稀土、2,2''''-联吡啶、邻氨基苯基苯甲酸配合物合成、光谱表征及荧光性质

2,2'-联吡啶(bipy)、邻氨基苯基苯甲酸(HL)与稀土离子(RE=Tb,Eu,Sm,Nd)合成了固体稀土配合物.用元素分析、摩尔电导、紫外光谱、红外光谱、差热-热重分析和荧光光谱,对配合物的组成进行了确定和表征,并对TbL3和TbL3·bipy·3H2O的荧光性能进行了测试和讨论.TbL3·bipy·3H2O的荧光强度比TbL3的荧光强度强.     

一种微型空调器的优化设计

介绍了一种微型空调器的研制背景及设计方案 ,采用仿真优化的设计手段对空调器的制冷、制热系统进行了优化设计 ,实践证明其设计是成功的。同时说明了该型空调器所具有的特点及应用场合     

Synthesis under Micromave Irradition and Crystal Structure of 4''-Acetylbenzo-15 -crown-5thiosemicarbazone

The title compound is a bifunctional receptors including a thiourea group and a crown ether ring. Due to many possible potentials as a new class of reagents for membrane transports,ion-selective electrodes as well as reaction catalysts, the design and synthesis of bifunctional receptors for simultaneous binding of cations and anions is of ongoning interest in srprarnolecular chemistry1-5. In bifunctional receptors, the binding sites for anions and cations are covalently linked so as to exhibit allosteric or cooperative complexation where the binding affinity for anions(cations)is modified as a result of the cation(anion) complexation.Literature[6] reported that the ability of the thiourea group to bind anions is significantly enhanced when Na+ is bound to the crown moiety. To date, however only a few receptors of this class have been reported.6-8In this paper, we report an improved procedure under microwave irradiation that gives higher yields of title compound and needs fewer reaction times than traditional method.The structure of this compound was determined by IR ,element analysis and X-ray analysis.Scheme 1 The reaction equationThe crystal belongs to triclinic crystal system, P-1 space group, a=0.9547(0)nm, b=1.3637(3)nm,c=1.6029(3)nm, α =75.33(3) , β =83.62(3) , γ =70.99(3) ,Z=4,Dc=1.335g/cm3,F(000)=816,R1= 0.0557 ,wR2=0.1281. It is assembled into a three-dimensionalsupramolecule by intermolecular hydrogen bonds.     

新试剂二溴氟基偶氮氟胂分光光度法快速测定热镀锌合金中微量铈

报道了新试剂DBF-FAsA的合成及其应用于测定锌合金中添加微量元素铈量的方法。在强酸性体系中铈与二溴氟基偶氮氟砷(DBF-FAsA)形成蓝紫色配合物,其最大吸收波长为624nm,表观摩尔吸光系数ε为1.20×105L·mol-1·cm-1,线性范围为0～1.0μg/mL。该法可用于锌合金或中间锌合金材料中微量铈的测定。     

Investigation on nonradiative decay of I13/2→I15/2 transition of Er-doped oxide glasses

Nonradiative decay of ⁴I_13/2→⁴I_15/2 transition of Er³⁺ has been investigated in a series of oxide glasses. For Er³⁺-doped glass samples, the Judd-Ofelt analysis on absorption spectra was performed and the fluorescence lifetime was determined by extrapolating to zero Er³⁺ concentration limit. Infrared spectra were measured in order to investigate the influence of OH⁻ groups in different glasses. The effects of glass matrix on the decay rate were discussed from the viewpoint of phonon energy, variations of effective fields, and OH⁻ groups. Compared to other glasses, phosphate glass presents low quantum efficiency and large nonradiative decay rate due to its high phonon energy and hygroscopic behavior.     

Comparative investigation of up-conversion luminescence in Tm/Yb-codoped germanate-niobic and germanium-bismuth glasses: effect of phonon density on up-conversion emission

Tm³⁺/Yb³⁺-codoped germanate-niobic (GN) and germanium-bismuth (GB) glasses have been synthesized by conventional melting and quenching method. Intense blue and weak red emissions centered at 477 and 650 nm, corresponding to the transitions ¹G₄→³H₆ and ¹G₄→³H₄, respectively, were observed at room temperature. The possible up-conversion mechanisms are discussed and estimated. GN glass showed a weaker up-conversion emission than GB glass, which is inconsistent with the prediction from the difference of maximum phonon energy between GN and GB glasses. In this paper, Raman spectroscopy was employed to investigate the origin of the difference in up-conversion luminescence in the two glasses. Compared with phonon side-band spectroscopy, Raman spectroscopy extracts more information including both phonon energy and phonon density. For the first time, our results reveal that, besides the maximum phonon energy, the phonon density of host glasses is also an important factor in determining the up-conversion efficiency.     

Large-eddy-simulation of 3-dimensional Rayleigh-Taylor instability in incompressible fluids

The 3-dimensional incompressible Rayleigh-Taylor instability is numerically studied through the large-eddy-simulation ( LES) approach based on the passive scalar transport model. Both the instantaneous velocity and the passive scalar fields excited by sinusoidal perturbation and random perturbation are simulated. A full treatment of the whole evolution process of the instability is addressed. To verify the reliability of the LES code, the averaged turbulent energy as well as the flux of passive scalar are calculated at both the resolved scale and the subgrid scale. Our results show good agreement with the experimental and other numerical work. The LES method has proved to be an effective approach to the Rayleigh-Taylor instability.