心肌细胞钾通道调控早期后除极的动力学机制

针对心肌细胞动作电位复极期振荡的早期后除极(EAD)现象,研究了细胞模型Hopf分岔和EADs的关系以及钾离子通道的作用。在LR91模型中剔除快钠离子电流并引入控制钙和钾离子通道时常数的控制因子形成子系统模型,分离出模型中不同时间尺度的变量,将跨膜电势、钙离子通道激活及失活门控变量视为快变量构成三变量快子系统,慢变量钾离子通道门控参数视为其分岔参数分析膜电位与快子系统稳定性的关系。计算机仿真结果表明,随着钾离子通道门控变量时常数的增大,膜电位越来越接近快子系统的吸引域和Hopf分岔点。当时常数增大到6倍时动作电位时程延长至1 060ms并开始出现膜电位的振荡,时常数增大到15倍时电位振荡个数增加至15,说明快子系统的Hopf分岔导致了钾通道门控作用下EAD的诱发。     

中度振幅浅水波模型的行波解

本文利用平面动力系统定性分析方法研究了一个中度振幅单向传播的浅水波模型的行波解.根据可积系统的动力学性质,本文讨论了该模型行波系统的分岔,进而得到了光滑孤立波解,周期波解,周期尖波解,紧孤立波解,扭波解及反扭波解的存在条件,并给出了这些解的精确表达形式.进一步,利用数学软件Maple 18,本文给出了这些有界行波解的数值模拟.     

中国证券市场波动与收益的非线性相关

考察我国沪深两市指数收益的序列独立性.表明证券市场收益序列尽管线性自相关现象不显著,却存在着明显的非线性相关关系.而且这种非线性相关关系一般可由“ARCH效应”来加以解释,即波动聚类性是形成非线性相关的主要原因.应用BDS统计方法对收益残差的检验显示,GARCH(1,1)形式能够很好地刻画上证综合指数的非线性和波动性特征,ARCH(3)形式则能够很好地刻画深证综合指数的生成过程.     

The neighbor list algorithm for a parallelepiped box in molecular dynamics simulations

In classic molecular dynamics (MD) simulations, the conventional Verlet table, cell linked list and many other techniques have been adopted to increase the computational efficiency. However, these methods are only applicable in cubic systems. In this work, the above techniques along with the metric-tensor method are extended to handle NP ensembles, so that MD simulations can be carried out under the most general loading conditions. In order to do so, a particular spatial Cartesian reference frame is proposed to determine the scaling matrix. Also, a combination method, taking the advantages of the improved Verlet table and cell linked list, is established to identify the neighbor atoms very quickly in a parallelepiped box. An example using Lennard-Jones potential is presented to verify the validity of the proposed algorithm. Supported by the National Natural Science Foundation of China (Grant No. 10472028) and Excellent Youth Foundation of Heilongjiang Province     

Docking and molecular dynamics studies on CYP2D6

Drug-metabolizing enzymes, also known as cytochrome P450s, are a superfamily of hemoglobin responsible for metabolizing more than 90% clinical drugs. Cytochrome P450 2D6 (CYP2D6) is a significant member of cytochrome P450s for the reason of metabolizing about 20% clinical drugs. In this paper, molecular docking and molecular dynamic simulations are used to investi- gate the active site of CYP2D6, roles of essential amino acids within the active site and time-dependent protein energy changes. The results suggest that amino acids Glu216, Asp301, Ser304 and Ala305 in the active site are likely to form hydrogen bonding interac-tions with substrates; the benzene ring of Phe120 and aromatic ring in the substrates form ∏-∏ interactions. In addition, molecular dynamics simulations prove that the catalytic conformation of CYP2D6 without ligands can be obtained by their own atomic fluctuations. The impact of ligands on protein system energy and large conformational shift is not very large. Cytochrome P450s is known for their genetic polymorphisms, which will result in severe adverse drug reactions. Ideally, we hope to use mo- lecular modeling to investigate the differences between the substrates of wild-type and mutants while they are bonded with drugs, and predict the drug metabolizing ability of mutants. Reduce the possibility for people taking drugs that they can not metabolize, therefore reduce the rate of adverse drug reactions, and eventually establish a platform of personalized drugs to largely benefit human health.     

一个新三维类洛伦兹系统的最终有界集和正向不变集及其在同步中的应用

通过构造一个广义正定径向无界的Lyapunov函数和最优化理论,研究了一个新三维类洛伦兹系统的最终有界集和正向不变集,取得了该系统的三维椭球估计和x-z的二维界估计。然后将得到的变量x,y,z的界应用到混沌同步中,设计了一个尽可能简单的线性控制器,并研究了该系统的完全同步。数值仿真试验证明了同步理论的有效性。     

L-J流体扩散系数的分子动力学模拟

采用分子动力学(MD)模拟的方法,计算了模型流体氩及氩／氪溶液的自扩散系数和互扩散系数．计算结果表明,对不同状态下氩的自扩散系数的计算与实验结果符合较好,误差在10％左右;采用Green-Kubo法和Einstein法计算的扩散系数相等．氩／氪溶液的理想性较好,由径向分布函数计算得到热力学因子Q的数值为1．03。     

锚杆注浆联合支护大断面煤仓硐室围岩稳定性研究

以土朱矿井煤仓硐室为例,运用松动圈理论和组合拱理论分别计算了硐室围岩稳定性系数,2种理论计算得到硐室围岩稳定性系数均大于1.1,证明了锚杆注浆联合支护设计参数符合硐室围岩安全稳定的要求.运用FLAC4.0数值模拟软件计算分析了大断面硐室围岩的稳定性,建立了无支护、锚杆支护、锚杆注浆联合支护3种模拟方案,分别分析了3种方案时硐室围岩的变形情况,模拟结果显示锚杆注浆联合支护的巷道顶底板和两帮收敛量都较小,底鼓量也较小,能保证该巷道围岩的长期稳定.最后运用工程类比法确定采用锚杆注浆联合支护方案,并通过后期现场观测,证明锚杆注浆联合支护效果良好,能够保证硐室围岩的长期安全稳定.图4,参7.     

剪切层区域旋涡空化的发生机理

为研究高速水流中旋涡空化的形成机理 ,用高速摄影和录像的方法观察了发生在中空射流阀内部流场的空化现象 ,采用数值模拟的方法计算了阀内部非定常粘性流场。发现流场中空化的产生与流动分离以及所伴随的剪切层区域的非定常旋涡运动有关。旋涡空化水流中有两种空穴 ,即空化泡与空化旋涡。在剪切层非定常旋涡从流动分离点产生的过程中 ,旋涡形成区域的压力进一步降低 ,在空化条件下产生大量的空泡 ,部分空泡被旋涡所包容 ,从而形成空化旋涡     

Efficient Multistep Forecast Procedures for Multivariate Time Series

Upon the evidence that infinite‐order vector autoregression setting is more realistic in time series models, we propose new model selection procedures for producing efficient multistep forecasts. They consist of order selection criteria involving the sample analog of the asymptotic approximation of the h‐step‐ahead forecast mean squared error matrix, where h is the forecast horizon. These criteria are minimized over a truncation order n_T under the assumption that an infinite‐order vector autoregression can be approximated, under suitable conditions, with a sequence of truncated models, where n_T is increasing with sample size. Using finite‐order vector autoregressive models with various persistent levels and realistic sample sizes, Monte Carlo simulations show that, overall, our criteria outperform conventional competitors. Specifically, they tend to yield better small‐sample distribution of the lag‐order estimates around the true value, while estimating it with relatively satisfactory probabilities. They also produce more efficient multistep (and even stepwise) forecasts since they yield the lowest h‐step‐ahead forecast mean squared errors for the individual components of the holding pseudo‐data to forecast. Thus estimating the actual autoregressive order as well as the best forecasting model can be achieved with the same selection procedure. Such results stand in sharp contrast to the belief that parsimony is a virtue in itself, and state that the relative accuracy of strongly consistent criteria such as the Schwarz information criterion, as claimed in the literature, is overstated. Our criteria are new tools extending those previously existing in the literature and hence can suitably be used for various practical situations when necessary. Copyright © 2015 John Wiley & Sons, Ltd.