Including ligand‐induced protein flexibility into protein tunnel prediction

In proteins with buried active sites, understanding how ligands migrate through the tunnels that connect the exterior of the protein to the active site can shed light on substrate specificity and enzyme function. A growing body of evidence highlights the importance of protein flexibility in the binding site on ligand binding; however, the influence of protein flexibility throughout the body of the protein during ligand entry and egress is much less characterized. We have developed a novel tunnel prediction and evaluation method named IterTunnel, which includes the influence of ligand‐induced protein flexibility, guarantees ligand egress, and provides detailed free energy information as the ligand proceeds along the egress route. IterTunnel combines geometric tunnel prediction with steered molecular dynamics in an iterative process to identify tunnels that open as a result of ligand migration and calculates the potential of mean force of ligand egress through a given tunnel. Applying this new method to cytochrome P450 2B6, we demonstrate the influence of protein flexibility on the shape and accessibility of tunnels. More importantly, we demonstrate that the ligand itself, while traversing through a tunnel, can reshape tunnels due to its interaction with the protein. This process results in the exposure of new tunnels and the closure of preexisting tunnels as the ligand migrates from the active site. © 2014 Wiley Periodicals, Inc.     

基于灰色关联聚类的组织力量配置模型研究

为解决组织力量的全局优化配置问题,建立基于灰色关联聚类的宏观人力资源优化模型.首先,根据组织的目标建立人力资源测评体系,引入灰色关联聚类方法,将组织成员按照组织目标聚类形成为不同的力量类型,从宏观角度分析企业人力资源的结构特征;然后,根据组织成本目标、产出目标、社会影响等目标建立组织力量配置的多目标优化模型,引入多目标粒子群优化算法探讨模型求解方法和人力资源配置步骤;最后通过案例验证方法的有效性,从而为组织组织力量的宏观配置和结构优化提供了一种新的研究思路.     

一类相合的分位点型检验

广义非参数似然比检验统计量是一类很广的统计量,包含了众多重要的检验统计量,如Anderson-Darling(AD)等.利用Rubin的随机经验分布函数替代经验分布函数的方法,得到了广义非参数似然比检验统计量的新版本,构造了新的检验统计量.由于新的检验统计量在给定样本下仍然是随机变量,选择了它的分位点和期望作为检验统计量,分别称之为分位点型检验统计量和期望型检验统计量.在简单假设情况下,证明了分位点型检验统计量和期望型检验统计量在固定备择下的相合性.模拟结果显示,在某些备择下,新的检验的功效明显高于原有的基于经验分布函数的检验的功效.     

Radial‐template approach for accurate density representation in computational quantum theory

A method for improved representation of electronic charge and spin densities for molecular and solid state systems is presented, based upon extensions of least squares fits to quantum mechanical “true” densities using basis functions of limited support. Attention is given to optimization of radial degrees of fit freedom, and the design of fit functions permitting rapid analytic manipulation and calculation of properties, such as Coulomb potentials. The method is demonstrated for covalent CO and for a large metal‐organic crystalline structure. © 2009 Wiley Periodicals, Inc. J Comput Chem, 2010     

δ修正Cramér-von Mises检验的非无偏性

在简单假设下,证明了对任意给定水平α∈(0,1)和样本容量n,δ修正Cramér-von Mises检验的非无偏性.     

轿车钢板表面形貌特征参数的提取

通过对典型轿车钢板表面形貌的分析,以形貌与其摩擦学性能的关系为出发点,对粗糙表面、粗糙峰和粗糙谷的分布特性进行了统计分析。结果表明：粗糙表面、粗糙峰和粗糙谷数的统计分布特性与润滑及接触等性能密切相关;针对轿车钢板表面、粗糙峰和粗糙谷数在高度方向概率分布曲线的非Gauss特性,提出采用Weibull概率密度函数的非线性曲线拟合对分布特征进行分析处理。所得拟合参数具有非常明确的物理意义,所此可以采用少量参数来较全面地描述其对应的轿车钢板表面形貌特征分布。     

9MeV行波直线加速器用四极透镜系统状态分析

分析了大型海关集装箱检测系统用的9 MeV电子直线加速器的四极透镜系统变为斜四极透镜系统对束流聚焦特性的影响。对三单元四极透镜系统聚焦参数、制造和安装误差进行了分析,给出了参数选择方法和合理的误差要求。以上计算利用束流动力学程序TRANSPORT完成。     

Word and Face Recognition Processing Based on Response Times and Ex-Gaussian Components

The face is a fundamental feature of our identity. In humans, the existence of specialized processing modules for faces is now widely accepted. However, identifying the processes involved for proper names is more problematic. The aim of the present study is to examine which of the two treatments is produced earlier and whether the social abilities are influent. We selected 100 university students divided into two groups: Spanish and USA students. They had to recognize famous faces or names by using a masked priming task. An analysis of variance about the reaction times (RT) was used to determine whether significant differences could be observed in word or face recognition and between the Spanish or USA group. Additionally, and to examine the role of outliers, the Gaussian distribution has been modified exponentially. Famous faces were recognized faster than names, and differences were observed between Spanish and North American participants, but not for unknown distracting faces. The current results suggest that response times to face processing might be faster than name recognition, which supports the idea of differences in processing nature.     

New approach and analysis of the generalized constant elasticity of variance model

Generally, it is well known that the constant elasticity of variance (CEV) model fails to capture the empirical results verifying that the implied volatility of equity options displays smile and skew curves at the same time. In this study, to overcome the limitation of the CEV model, we introduce a new model, which is a generalization of the CEV model, and show that it can capture the smile and skew effects of implied volatility. Using an asymptotic analysis for two small parameters that determine the volatility shape, we obtain approximated solutions for option prices in the extended model. In addition, we demonstrate the stability of the solution for the expansion of the option price. Furthermore, we show the convergence rate of the solutions in Monte-Carlo simulation and compare our model with the CEV, Heston, and other extended stochastic volatility models to verify its flexibility and efficiency compared with these other models when fitting option data from the S&P 500 index.