Molecular Similarity Based on Super-Ball Algorithm

IntroductionIn recent years, the studies about mo1ecular similarity has become an active research fieldand there has been an upsurge of interest in the use of the molecular similarity method fordrug design, the selection of analogs for chemicals, and the estimation of properties['--'J.There is a long-standing axiom in the molecular similarity method, depending on whichmolecules which are structura1ly similar, by specified criteria, tend to have similar chemicaland biological activities. In mol…     

Molecular electrostatic potentials as input for the alignment of HIV-1 integrase inhibitors in 3D QSAR

Comparative molecular similarity indices analysis (CoMSIA), a three-dimensional quantitative structure activity relationship (3D QSAR) paradigm, was used to examine the correlations between the calculated physicochemical properties and the in vitro activities (3'-processing and 3'-strand transfer inhibition) of a series of human immunodeficiency virus type 1 (HIV-1) integrase inhibitors. The training set consisted of 34 molecules from five structurally diverse classes: salicylpyrazolinones, dioxepinones, coumarins, quinones, and benzoic hydrazides. The data set was aligned using extrema of molecular electrostatic potentials (MEPs). The predictive ability of the resultant model was evaluated using a test set comprised of 7 molecules belonging to a different structural class of thiazepinediones. A CoMSIA model using an MEP-based alignment showed considerable internal as well external predictive ability (r2(cv) = 0.821, r2(pred) = 0.608 for 3'-processing; and r2(cv) = 0.759, r2(pred.) = 0.660 for 3'-strand transfer).     

Differential density matrix overlap: an index for assessment of electron correlation in atoms and molecules

Summary A new index, called the differential density matrix overlap (DDMO), is proposed for assessment of the electron correlation effects in atoms and molecules. DDMO can be easily calculated as the negative value of the correlation energy derivative with respect to the relative position of the occupied and virtual orbitals. DDMO is transparent to physical interpretation. It can serve as a tool for analyzing the accuracy of approximate electron correlation methods and the validity of the Hartree-Fock wavefunction as the zeroth-order approximation. The properties of DDMO are discussed using test calculations on 11 atoms and molecules as an example.     

Modeling complexity in musical rhythm

This article constructs a tree structure for the music rhythm using the L‐system. It models the structure as an automata and derives its complexity. It also solves the complexity for the L‐system. This complexity can resolve the similarity between trees. This complexity serves as a measure of psychological complexity for rhythms. It resolves the music complexity of various compositions including the Mozart effect K488. © 2009 Wiley Periodicals, Inc. Complexity, 2010     

Survey study and experimental investigation on the local behavior of pedestrian groups

Current research on pedestrian dynamics mainly focuses on the interactions among isolated individuals, the impact of the presence of groups is not fully considered. In recent 5 years, researchers have started to investigate pedestrian group movement. The aim of this work is to explore the local behavior of pedestrian groups by questionnaires and field observation. Survey study focused on pedestrians' psychology when walking in groups, which included five parts: group size, interpersonal distance, spatial relationship among group members, speed adjustment of group members, information transmission, and acid action among group members. Meantime a field observation was carried out to study group movement characteristics, which contained speed, step frequency, offset angle and interpersonal distance. The survey results show that group members have a closer interpersonal distance, faster information transmission and plenty of acid action. Conversely, group walking has a negative influence on pedestrian's speed, step frequency by comparing with the way isolated pedestrian walks. In addition, it is found that for a certain group, the group members are able to keep movement consistent. Also there exists obvious movement diversity among different group types (male dyads, female dyads, couple groups, and ordinary‐friend groups) because of different gender and social relationship. Ultimately the results will be more promising for helping to model the movement of pedestrian groups. © 2014 Wiley Periodicals, Inc. Complexity 20: 87–97, 2015     

Regional, Single Point, and Global Blow-Up for the Fourth-Order Porous Medium Type Equation with Source

Blow-up behaviour for the fourth-order quasilinear porous medium equation with source,ut=-（｜u｜^nu）xxxx＋｜u｜^p-1u in R×R＋,where n 〉 0, p 〉 1, is studied. Countable and finite families of similarity blow-up patterns of the form us（x,t）=（T-t）^-1/p-1f（y）,where y=x/（T-t）^β＇ β=p-（n＋1）/4（p-1）,which blow-up as t → T^- 〈∞ are described. These solutions explain key features of regional （for p = n＋1）, single point （for p 〉 n＋1）, and global （for p ∈ （1,n＋1））blowup. The concepts and various variational, bifurcation, and numerical approaches for revealing the structure and multiplicities of such blow-up patterns are presented.     

区间直觉模糊判断矩阵群决策中的逆判问题

研究了区间直觉模糊判断矩阵的群决策问题.定义了两种区间直觉模糊集相似度公式,给出两种与决策群体意见一致性程度最高的理想区间直觉模糊判断矩阵构造优化方法.利用矩阵对不同专家判断矩阵中相同位置元素的一致性进行分析,并对不同专家的判断信息进行整体相似程度分析,最后通过算例说明了该方法的有效性和实用性.     

On Similar Special Classes

Two special classes are said to be similar if they determine the same upper radical. A necessary and sufficient condition for a special radical to be generated by distinct similar special classes is given and all similar special classes generating a given special radical are described.     

Multicriteria decision-making method using the Dice similarity measure based on the reduct intuitionistic fuzzy sets of interval-valued intuitionistic fuzzy sets

This paper proposes the concept of the reduct intuitionistic fuzzy sets of interval-valued intuitionistic fuzzy sets (IVIFSs) with respect to adjustable weight vectors and the Dice similarity measure based on the reduct intuitionistic fuzzy sets to explore the effects of optimism, neutralism, and pessimism in decision making. Then a decision-making method with the pessimistic, optimistic, and neutral schemes desired by the decision maker is established by combining adjustable weight vectors and the Dice similarity measure for IVIFSs. The proposed decision-making method is more flexible and adjustable in practical problems and can determine the ranking order of alternatives and the optimal one(s), so that it can overcome the difficulty of the ranking order and decision making when there exist the same measure values of some alternatives in some cases. This adjustable feature can provide the decision maker with more selecting schemes and actionable results for the decision-making analysis. Finally, two illustrative examples are employed to show the feasibility of the proposed method in practical applications.     

加权Bergman空间上解析Toeplitz算子的换位及相似

本文在加权Bergman 空间A_α²(D)(α>-1) 上证明了由n-Blaschke 因子诱导的解析Toeplitz算子相似于n个Bergman 移位的直接和, 刻画了一类解析Toeplitz 算子的换位并研究了两个解析Toeplitz 算子的相似性.