Cavity search: An algorithm for the isolation and display of cavity-like binding regions

Summary A set of algorithms designed to enhance the display of protein binding cavities is presented. These algorithms, collectively entitled CAVITY SEARCH, allow the user to isolate and fully define the extent of a particular cavity. Solid modeling techniques are employed to produce a detailed cast of the active site region, which can then be color-coded to show electrostatic and steric interactions between the protein cavity and a bound ligand.     

RECENT PROGRESS OF NANO-MECHANICAL MAPPING

 Nano-mechanical mapping by atomic force microscopy has been developed as an useful application to measure mechanical properties of soft materials at nanometer scale. To date, the Hertzian theory was used for analyzing force-distance curves as the simplest model among several contact mechanics between elastic bodies. However, the preexisting methods based on this theory do not consider the adhesive interaction in principle, which cannot be neglected in the ambient condition. A new analytical method was introduced to estimate the elasticity and the adhesive energy simultaneously by means of the JKR theory, describing adhesive contact between elastic materials. Poly(dimethylsiloxane) (PDMS) and isobutylene-co-isoprene rubber (IIR) were analyzed to verify the applicable limit of the JKR analysis. For elastic samples such as PDMS, the force-deformation plots obtained experimentally were consistent with JKR theoretical curves. Meanwhile, for viscoelastic samples, especially for IIR, the experimental plots revealed large deviations from JKR curves depending on scanning velocity and maximum loading force. Some nano-rheological arguments were employed based on the difference between these specimens.     

Solvent optimization in normal-phase liquid chromatography of selected steroids

Summary Resolution (R_s) is a function of three factors: efficiency, retentivity and selectivity. A procedure for optimization of mobile phase selectivity was demonstrated using a reversed-phase (RP) separation of compounds with various functionalities. In this paper, the same procedure is used with normal bonded-phase (NP) chromatography to develop a separation of structurally similar steroids. The optimization of mobile-phase selectivity provided increased problem-solving capability and decreased the analysis time.A brief summary of this work has been published in September 1981, in the form of a du Pont Application Study.     

股票市场的长记忆及其动态结构

本文提出了结合平均小波系数法和自回归原始自助法的稳健长记忆检验,蒙特卡罗模拟显示该方法对于短期记忆过程具有稳定性。基于该方法对2005年4月8日至2015年6月30日的中国、美国、香港和德国股市进行了实证分析。全局检验结果表明仅中国的股票市场存在显著的长记忆,并且风险因素无法对长记忆解释,而美国、德国和香港的股市不存在长记忆。基于递增窗口的动态Hurst指数分析显示,金融危机时期4个股市都存在显著的长记忆。2010年后,除中国股市外,其余三个股市几乎不存在长记忆现象。     

改进差分进化算法求解装载率凹费用装箱问题

研究了广泛存在于物流作业中一类新型的装箱问题,主要特征体现在箱子使用费用是关于装载率的凹函数。为求解问题,提出了一种基于分组编码策略的改进差分进化算法,以避免常规实数和整数编码方法存在放大搜索空间的不足。针对分组编码策略,定制化设计了以促进优秀基因传播为导向的新型变异和交叉操作,另外还嵌入了以物品置换为邻域的自适应局部搜索操作以增强局部搜索能力。对以往文献给出算例在不同凹费用函数下进行测试,实验结果显示所提出的算法明显优于BFD启发式算法,并且较遗传算法也有显著性改进。     

Adaptive Fourier decomposition‐based Dirac type time‐frequency distribution

The Dirac‐type time‐frequency distribution (TFD), regarded as ideal TFD, has long been desired. It, until the present time, cannot be implemented, due to the fact that there has been no appropriate representation of signals leading to such TFD. Instead, people have been developing other types of TFD, including the Wigner and the windowed Fourier transform types. This paper promotes a practical passage leading to a Dirac‐type TFD. Based on the proposed function decomposition method, viz., adaptive Fourier decomposition, we establish a rigorous and practical Dirac‐type TFD theory. We do follow the route of analytic signal representation of signals founded and developed by Garbo, Ville, Cohen, Boashash, Picinbono, and others. The difference, however, is that our treatment is theoretically throughout and rigorous. To well illustrate the new theory and the related TFD, we include several examples and experiments of which some are in comparison with the most commonly used TFDs. Copyright © 2016 John Wiley & Sons, Ltd.     

Synchronization of complex networks with time‐varying inner coupling and outer coupling matrices

Synchronization of complex networks with time‐varying coupling matrices is studied in this paper. Two kinds of time‐varying coupling are taken into account. One is the time‐varying inner coupling in the node state space and the other is the time‐varying outer coupling in the network topology space. By respectively setting linear controllers and adaptive controllers, time‐varying complex networks can be synchronized to a desired state. Meanwhile, different influences of the control parameters of linear controllers and adaptive controllers on the synchronization have also been investigated. Based on the Lyapunov function theory, we construct appropriate positive‐definite functions, and several sufficient synchronization criteria are obtained. Numerical simulations further illustrate the effectiveness of conclusions. Copyright © 2017 John Wiley & Sons, Ltd.     

A self‐adaptive intelligence gray prediction model with the optimal fractional order accumulating operator and its application

The self‐adaptive intelligence gray predictive model (SAIGM) has an alterable‐flexible model structure, and it can build a dynamic structure to fit different external environments by adjusting the parameter values of SAIGM. However, the order number of the raw SAIGM model is not optimal, which is an integer. For this, a new SAIGM model with the fractional order accumulating operator (SAIGM_FO) was proposed in this paper. Specifically, the final restored expression of SAIGM_FO was deduced in detail, and the parameter estimation method of SAIGM_FO was studied. After that, the Particle Swarm Optimization algorithm was used to optimize the order number of SAIGM_FO, and some steps were provided. Finally, the SAIGM_FO model was applied to simulate China's electricity consumption from 2001 to 2008 and forecast it during 2009 to 2015, and the mean relative simulation and prediction percentage errors of the new model were only 0.860% and 2.661%, in comparison with the ones obtained from the raw SAIGM model, the GM(1, 1) model with the optimal fractional order accumulating operator and the GM(1, 1) model, which were (1.201%, 5.321%), (1.356%, 3.324%), and (2.013%, 23.944%), respectively. The findings showed both the simulation and the prediction performance of the proposed SAIGM_FO model were the best among the 4 models.     

Characterizations of Centralizable Mappings on Algebras of Locally Measurable Operators

A linear mapping φ from an algebra A into its bimodule M is called a centralizable mapping at G ∈ A if φ(AB)=φ(A)B=Aφ(B) for each A and B in A with AB=G. In this paper, we prove that if M is a von Neumann algebra without direct summands of type I₁ and type II, A is a *-subalgebra with M ⊆ A ⊆ LS(M) and G is a fixed element in A, then every continuous (with respect to the local measure topology t(M)) centralizable mapping at G from A into M is a centralizer.     

Polyboxes,Cube Tilings and Rigidity

A non-empty subset A of X=X ₁×???×X _d is a (proper) box if A=A ₁×???×A _d and A _i ?X _i for each i. Suppose that for each pair of boxes A, B and each i, one can only know which of the three states takes place: A _i =B _i , A _i =X _i ?B _i , A _i ?{B _i ,X _i ?B _i }. Let F and G be two systems of disjoint boxes. Can one decide whether ∪F=∪G? In general, the answer is ‘no’, but as is shown in the paper, it is ‘yes’ if both systems consist of pairwise dichotomous boxes. (Boxes A, B are dichotomous if there is i such that A _i =X _i ?B _i .) Several criteria that enable to compare such systems are collected. The paper includes also rigidity results, which say what assumptions have to be imposed on F to ensure that ∪F=∪G implies F=G. As an application, the rigidity conjecture for 2-extremal cube tilings of Lagarias and Shor is verified.