Is the rigid-body assumption reasonable?: Insights into the effects of dynamics on the electrostatic analysis of barnase-barstar

Electrostatically-driven association of proteins is important to many biological functions, and understanding which amino acid residues contribute to these interactions is crucial to protein design. Theoretical calculations that are used to elucidate the role of electrostatics in association are typically based on a single experimentally determined protein structure, while an underlying rigid-body assumption is adopted. The goal of this study was to investigate the role of conformational fluctuations on electrostatic interaction energies, as applied to the electrostatic analysis of barnase-barstar. For our calculations, we apply theoretical alanine-scan mutagenesis to introduce charge perturbations by replacing every ionizable residue with alanine, one at a time. Electrostatic clustering and free energy calculations based on the Poisson-Boltzmann method are used to evaluate the effects of each perturbation. Molecular dynamics simulations are performed for the barnase-barstar parent complex and seven experimental alanine mutations from the literature, in order to introduce relaxation before and after mutation. We discuss the effects of dynamics, in the form of pre- and post-mutation relaxation, on electrostatic clustering and free energies of association in light of experimental data. We also examine the utility of nine electrostatic similarity methods for clustering of barnase alanine-scan mutants. Our calculations suggest that the rigid-body assumption is reasonable for electrostatic calculations of barnase-barstar.     

玻璃的冲击损伤

冲蚀过程是一个与颗粒反复冲击物体表面而移除物质相关的表面现象．本文研究了玻璃的冲蚀坑的几何尺寸和体积，给出了冲蚀移除物质如何依赖于颗粒流动速度、颗粒尺寸和冲击角的理论关系．通过理论与实验结果相比较，定义了一定冲蚀坑尺度的有效域．     

基于人工神经网络的商业银行信用风险模型

在对人工神经网络的基本原理进行简要介绍的基础上 ,着重对构建商业银行信用风险的人工神经网络模型进行了研究 ,实证结果表明 ,人工神经网模型具有很高的预测精度     

Role of Bulk Vaporization in the Dynamics of Laser-Induced Erosion Plumes of Metals

In different regimes of exposure of metals to pulsed laser radiation, we show the role played by the liquid-drop phase formed from the target material in a laser-induced erosion plume due to bulk vaporization, in the dynamics of this plume. For some metals, the ranges of power densities of the acting laser radiation, at which the condensed-phase particles influence the passage of laser radiation to the target surface, have been determined experimentally. The mechanism of realization of a low-threshold breakdown has been revealed.     

Numerical Modeling of Interior Ballistics Processes in Light Gas Guns

An improved procedure for modeling the operation of a light-gas gun is proposed. The motion of working bodies in both the firing chamber and the light-gas chamber is studied within the framework of the mechanics of heterogeneous media. The problem of barrel heating taking into account its melting and removal of thermal ablation products into the medium inside the bore is solved in a coupled formulation. Heat and mass transfer and friction on the barrel surface are calculated using empirical dependences. The deformable piston is considered compressible and elastoviscoplastic. Allowance is made for the presence of a clearance between the lateral surface of the piston and the barrel bore walls and the associated gas flow between the firing and the light-gas chamber. Calculation results are given.     

CreditRisk+模型下商业银行经济资本配置研究

对金融资产风险的度量与经济资本的分配应该体现分散化效应,传统的V aR方式不能保证分散化效应的次可加性.本文讨论了基于T a ilV aR这一新的风险度量与经济资本分配标准,并在违约率均值不变情况下,对C red itR isk+模型下的商业银行经济资本分配进行了实证分析.     

Geometric Analysis and Symbol Calculus: Fourier Transform Magnetic Resonance Imaging and Wavelets

Due to its unequalled advantages, the magnetic resonance imaging (MRI) modality has truly revolutionized the diagnosis and evaluation of pathology. Because many morphological anatomic details that may not be visualized by other high tech imaging methods can now be readily shown by diagnostic MRI, it has already become the standard modality by which all other clinical imaging techniques are measured. The unique quantum physical basis of the MRI modality combined with the imaging capabilities of current computer technology has made this imaging modality a target of interdisciplinary interest for clinicians, physicists, biologists, engineers, and mathematicians. Due to the fact that MRI scanners perform corticomorphic processing, this modality is by far more complex than all the other high tech clinical imaging techniques. The purpose of this paper is to outline a phase coherent wavelet approach to Fourier transform MRI. It is based on distributional harmonic analysis on the Heisenberg nilpotent Lie group G and the associated symplectically invariant symbol calculus of pseudodifferential operators. The contour and contrast resolution of MRI scans which is controlled by symplectic filter bank processing gives the noninvasive MRI modality superiority over X-ray computed tomography (CT) in soft tissue differentiation.     

一种用于强激光系统的高比能脉冲电容器

 为了满足“神光-Ⅲ”原型装置能源系统的需要，桂林金属膜电容器厂研制成功一种高比能脉冲电容器，其尺寸为295 mm×138 mm×730(830) mm，额定电压25 kV，额定电容及偏差为55 μF，0~5 %，损耗角正切值(2.5 kV，50 Hz)小于 0.1%，比能达0.56 J/cm³ 。对该型电容器进行性能测试，所得电容偏差都在2%~5%范围，损失角正切值小于0.05%；极间耐压试验全部通过，极-地耐压试验全部通过。寿命试验中，放电电流5 kA，1×10⁴次充放电后，电容量下降1.8%。该型电容器目前已投入运行，工作情况良好。     

10－6—10－4m2/s黏度液体中靶受力学作用的测试与分析

通过自行研制的光纤传感器对不同黏度液体中材料靶后的力学作用进行研究，获得了液体黏度变化对等离子体烧蚀力、射流冲击力及空泡生存周期的影响. 实验结果表明：液体黏度相同时，靶材所受冲击力幅值随作用激光能量的增加单调上升；液体黏度增加时，靶材所受的冲击力减小，靶材的空化空蚀程度亦减小；受液体黏度增大的影响，空泡膨胀或收缩过程减缓，相应的生存周期也增大. 此外，对空泡溃灭周期公式进行修正, 结果表明修正后的理论估算值与实验值的一致性较好.     

Dual-jet plasmatron for medical applications

We present a design for a dual-jet arc plasmatron operating at a frequency of 66 kHz in an argon flow at atmospheric pressure. We present the results of determination of the temperature, electron concentration, and electrode erosion obtained by atomic emission spectral analysis. The proposed convenient design for a dualjet plasmatron and the low erosion of the copper electrodes in the plasma make it possible to use it for medical purposes. Report given at the Fifth International Conference on Plasma Physics and Plasma Technologies (PPPT-5), 18–22 September 2006, Minsk, Belarus. __________ Translated from Zhurnal Prikladnoi Spektroskopii, Vol. 74, No. 1, pp. 139–140, January–February, 2007.