基于准等重二甲基化标记的高通量蛋白质组选择性交叉标记装置

面对生物学及精准医学等领域多变量、大样本量的蛋白质组定量分析的需求,高通量的定量标记及分析已经成为近年来蛋白质组学方法发展的趋势。发展了一种基于准等重二甲基化标记策略的高通量肽段末端选择性交叉标记装置（pIDL-StageTip）,借助简单的装置及离心力,有效地增加了定量标记的通量,并保证了肽段末端两步标记反应时间的可控性及操作的简便性。通过优化酸性条件下NaBD₃CN与NaBH₃CN体系的标记条件,得到了标准蛋白质酶解产物100%的标记效率、95%以上的标记选择性;在人源蛋白质组复杂体系下,标记效率大于99%,标记选择性为100%。基于该装置的定量方法具有很高的定量准确度及精密度。该装置为实现高可操作性、高准确度、高通量的蛋白质组定量标记提供了一个可靠的解决方案。     

ITER屏蔽块真空热氦检漏装置热工水力学设计与分析

对ITER包层屏蔽块进行了热工水力学设计及分析,并给出了两套合理的加热方案。分析结果表明,可以通过分阶段改变入口气体温度的方法实现在高效加热屏蔽块的同时满足工程及部件热应力的技术要求,并通过热应力计算验证了加热过程不会对屏蔽块产生不可预期的结构破坏。     

应用浮动冲击平台考核舰载设备响应分析

为研究安装甲板模拟器的浮动冲击平台系统考核舰载设备的机理,对整个系统建立有限元模型进行数值模拟并建立力学模型进行了理论分析。根据船体甲板结构产生的垂向低通滤波特性,提出甲板模拟器具有减缓高频冲击并满足设备安装频率要求的作用。将被试设备的浮动冲击平台考核系统简化为有阻尼的三自由度系统强迫振动模型,通过拉普拉斯变换方法求解了不同冲击环境下被试设备的响应。数值模拟与理论计算结果比较吻合,被试设备响应迅速达到峰值后逐渐衰减,振动频率由高频向低频过渡,在分析浮动冲击平台舰载设备考核系统长时间响应时需考虑阻尼的影响。     

主动隔振下固支薄板基础振动抑制的参数多目标优化

考虑动力设备-隔振器-薄板基础为复合主动隔振体系,并将薄板视为固支形式;以传递力作用在薄板基础上某点导纳为中间变量,在传递力、导纳、薄板振动峰值位移及峰值点距离影响因素分析的基础上,进行了系统耦联参数的多目标优化研究。优化算法采用较新的强度Pareto进化算法(SPEA2),该算法具有参数设置少、收敛速度快、寻优能力强及Pareto最优解分布均匀等优点。目标函数考虑为薄板振动的位移峰值及峰值点间的距离,目的是在有效控制薄板振动的同时,尽可能地使薄板趋于单峰值点振动,这对于板上附属操作设备及工作人员是有利的;最后,在最优参数的基础上对隔振器的安装位置进行讨论研究。数值计算结果表明,本文方法可有效地计算出隔振系统的最优参数,并为工业建筑及其他工程振动的最优隔振设计提供新思路。     

Magnetically Controlled Electronic Transport Properties of a Ferromagnetic Junction on the Surface of a Topological Insulator

We have investigated the transport properties of the Dirac fermions through a ferromagnetic barrier junction on the surface of a strong topological insulator.The current-voltage characteristic curve and the tunneling conductance are calculated theoretically.Two interesting transport features are predicted:observable negative differential conductances and linear conductances tunable from unit to nearly zero.These features can be magnetically manipulated simply by changing the spacial orientation of the magnetization.Our results may contribute to the development of high-speed switching and functional applications or electrically controlled magnetization switching.     

First-principles investigation of structural,mechanical, electronic,and bonding properties of NaZnSb

The structural, mechanical, electronic, and bonding properties and phase transition of NaZnSb are explored using the generalized gradient approximation based on ab initio plane-wave pseudopotential density functional theory. With the help of the quasi-harmonic Debye model, we probe the Grüneisen parameter, thermal expansivity, heat capacity, Debye temperature, and entropy of NaZnSb in the tetragonal phase. The results indicate that the lattice constants and the bulk modulus and its first pressure derivative agree well with the available theoretical and experimental data. NaZnSb in its ground state structure exhibits a distinct energy gap of about 0.41 eV, which increases with increasing pressure. Our conclusions are consistent with the theoretical predictions obtained by the ABINIT package, but are different from those obtained through the tight-binding linear muffin-tin orbital method. As a result, further experimental and theoretical researches need to be carried out. For the purpose of providing a comparative and complementary study for future research, we first investigate the thermodynamic properties of NaZnSb.     

Vibrational assignments and electronic structure calculations for 6‐thioguanine

The Fourier transform Raman and Fourier transform infrared (FT‐IR) spectra of thioguanine have been recorded. Ab initio and density functional computations of the vibrational (IR) spectrum, the molecular geometry, Highest Occupied Molecular Orbital (HOMO)–Lowest Unoccupied Molecular Orbital (LUMO) energy gaps and polarizabilities were studied. On the basis of the comparison between calculated and experimental results and the comparison with related molecules, assignments of fundamental vibrational modes are examined. The observed and simulated spectra were found to be well comparable. The electronic transition energies and intensities of spectral lines were carried out using TDDFT and ZINDO methods. Copyright © 2009 John Wiley & Sons, Ltd.     

第一性原理比较研究MnPm(M=Al,Ga,In,2≤n+m≤3)团簇

利用密度泛函理论对MnPm (M=Al,Ga,and In,2≤n+m≤3)团簇的几何和电子结构性质及稳定性进行了研究.结果表明,三原子的MnPm团簇是二重态,而单体则是三重态.富P的MP2团簇是具有C2V对称性的等腰三角形结构,而富M的M2P团簇则是具有Cs对称性的三角形结构.在三原子磷化物团簇中,MP2团簇比M2P团簇稳定,而后者中M-P键的强度比前者强.对于这些小的磷化物团簇,电离势高于裂解能,表明裂解比电离占优势.Ga2P比Al2P和In2P的HOMO-LUMO能隙和电离势都高,归咎于在富金属的M2P团簇中,相对较强的Ga-P键.     

First-principle study on the electronic structure of stressed CrSi<Subscript>2</Subscript>

The electronic structure of stressed CrSi₂ was calculated using the first-principle methods based on plane-wave pseudo-potential theory. The calculated results showed that, under the uniaxial compression, the energy level of CrSi₂ shifted toward high energy and its energy gap became wider with the increasing uniaxial stress, while the gap became narrower under the negative uniaxial stress. When the negative uniaxial stress was up to −18.5 GPa, CrSi₂ was converted into a direct-gap semiconductor with the band gap of 0.32 eV. Supported by the National Natural Science Foundation of China (Grant No. 60566001), the Specialized Research Fund for the Doctoral Program of Higher Education of China (Grant No. 20050657003), the Scientific Research Foundation for the Returned Overseas Chinese Scholars, Ministry of Education of China (Grant No. (2005)383), the Program for the Excellent Young Talents of Guizhou Province (Grant No. 20050528), the Specialized Nomarch Research Fund for the Excellent Science and Technology and Education Talent’s Projects of Guizhou Province, Scientific and Technological Projects for the Returned Overseas Chinese Scholars, the Guizhou Province (Grant No. (2004)03), and the Top Talent’s Scientific Research Project of Organization Department of Guizhou Province     

The geometrical structure,electronic structure and magnetism of bimetallic Au<Subscript><Emphasis Type="Italic">n</Emphasis></Subscript>M<Subscript>2</Subscript> (<Emphasis Type="Italic">n</Emphasis>=1, 2; M=Y,Zr, Nb,Mo, Tc,Ru, Rh,Pd) clusters

The geometrical structure, stability, magnetism, and electronic structure of bimetallic clusters AuM₂ and Au₂M₂, where M are 4d transition metal elements, are investigated systematically by using the first-principles method based on density functional theory. The calculation results show that there is a large amount of low-energy isomers with the very similar structure. AuM₂ and Au₂M₂ clusters display dramatic magnetism. The magnetic moment of the 4d element is either enhanced or weakened with respect to the bulk value, which is largely dependent on the orbital exchange-splitting. Supported by the National Natural Science Foundation of China (Grant Nos. 10674015 and 10604035)