Theoretical study on two types of weak interactions between methylenecyclopropane and XY (X,Y = H,F, Cl,and Br)

We present theoretical evidence that the two types of interactions exist in the complexes formed between methylenecyclopropane (MECP) and XY (X, Y = H, F, Cl, and Br). Two seats of XY interacted with MECP are located: (a) is via the pseudo‐π bonding electron pair associated with a C? C bond of the cyclopropane ring and (b) is via the typical‐π bonding of electron pair of the C?C bond of MECP. These two types of weak interactions are compared based on the calculated geometries, interaction energies, frequency changes, and topological properties of electron density. The integration of electron density over the interatomic surface is found to be a good measure for the strength of weak interaction. Furthermore, the total electron density and separated σ and π electron densities are also computed and discussed in this article. The separated electron density shows σ electron density determined the strength and π electron density influenced the direction of the hydrogen/halogen bond. © 2010 Wiley Periodicals, Inc. Int J Quantum Chem, 2011     

predForm-Site: Formylation site prediction by incorporating multiple features and resolving data imbalance

Formylation is one of the newly discovered post-translational modifications in lysine residue which is responsible for different kinds of diseases. In this work, a novel predictor, named predForm-Site, has been developed to predict formylation sites with higher accuracy. We have integrated multiple sequence features for developing a more informative representation of formylation sites. Moreover, decision function of the underlying classifier have been optimized on skewed formylation dataset during prediction model training for prediction quality improvement. On the dataset used by LFPred and Formator predictor, predForm-Site achieved 99.5% sensitivity, 99.8% specificity and 99.8% overall accuracy with AUC of 0.999 in the jackknife test. In the independent test, it has also achieved more than 97% sensitivity and 99% specificity. Similarly, in benchmarking with recent method CKSAAP_FormSite, the proposed predictor significantly outperformed in all the measures, particularly sensitivity by around 20%, specificity by nearly 30% and overall accuracy by more than 22%. These experimental results show that the proposed predForm-Site can be used as a complementary tool for the fast exploration of formylation sites. For convenience of the scientific community, predForm-Site has been deployed as an online tool, accessible at http://103.99.176.239:8080/predForm-Site.     

生物制药专业化学课程群建设研究

从课程内容的整合、教学过程的优化、实验教学的管理以及网络资源的开发利用等方面,阐述了生物制药专业化学课程群的建设方法。整合课程内容方面,通过迁移与分散、删减与归并重组教学内容,实现无机化学-有机化学-生物化学-分析化学-药物化学课程的交叉链接,设置基于知识系统性和应用性的教学专题,激发学生学习的主动性;教学过程中,团队精心制作课件,教师充分利用传统板书并融合现代教学模式,创设高效课堂;实验教学时,实验项目模块化,基础实验微课化,实验内容网络化;同时,利用“泛雅”资源,积极开发在线课程。化学课程群的创建,促使了化学类课程的协同作用和协调发展,达到了教学过程的最优化。     

Small Ball Probabilities of Fractional Brownian Sheets via Fractional Integration Operators

We investigate the small ball problem for d-dimensional fractional Brownian sheets by functional analytic methods. For this reason we show that integration operators of Riemann–Liouville and Weyl type are very close in the sense of their approximation properties, i.e., the Kolmogorov and entropy numbers of their difference tend to zero exponentially. This allows us to carry over properties of the Weyl operator to the Riemann–Liouville one, leading to sharp small ball estimates for some fractional Brownian sheets. In particular, we extend Talagrand's estimate for the 2-dimensional Brownian sheet to the fractional case. When passing from dimension 1 to dimension d2, we use a quite general estimate for the Kolmogorov numbers of the tensor products of linear operators.     

Exact Gaussian expansions of Slater-type atomic orbitals

Three exact Slater-type function (STO) integral transforms are presented. The STO-NG basis set can then be developed using either only 1s Gaussian functions, the same Gaussian exponents for each shell, or using the first Gaussian of each symmetry. The use of any of these three alternatives depends only on appropriate numerical integration techniques.     

On a modification of the Clenshaw-Curtis quadrature formula

In this paper we discuss a modification of the Clenshaw-Curtis quadrature formula. It is shown that for integrals, where the integrand may be expanded in a sufficiently rapid convergent Chebyshev series, we may split the sequence of calculated approximations into two sequences, one which approximates the integral from above and one which approximates it from below. Thus, at any step during the calculation we obtain both upper and lower bounds for the true value of the integral.Work performed while the author was working as a visiting scientist at CERN/Geneve.     

An evaluation of the radial part of numerical integration commonly used in DFT

Recently, Gill and Chien introduced a new radial quadrature for multiexponential integrands (MultiExp grid) to deal with the radial part of the numerical integration. In this article, the MultiExp grid is studied and used to integrate the charge density. The MultiExp grid, along with an optimal pruning scheme, performed very well both in terms of accuracy and efficiency compared to other radial mappings commonly used in Density Functional Theory.     

Explicit Expressions for the Ruin Probabilities of Erlang Risk Processes with Pareto Individual Claim Distributions

In this paper we first consider a risk process in which claim inter-arrival times and the time untilthe first claim have an Erlang (2) distribution.An explicit solution is derived for the probability of ultimateruin,given an initial reserve of u when the claim size follows a Pareto distribution.Follow Ramsay,Laplacetransforms and exponential integrals are used to derive the solution,which involves a single integral of realvalued functions along the positive real line,and the integrand is not of an oscillating kind.Then we showthat the ultimate ruin probability can be expressed as the sum of expected values of functions of two differentGamma random variables.Finally,the results are extended to the Erlang(n) case.Numerical examples aregiven to illustrate the main results.     

On tractability of weighted integration over bounded and unbounded regions in

We prove that for the space of functions with mixed first derivatives bounded in norm, the weighted integration problem over bounded or unbounded regions is equivalent to the corresponding classical integration problem over the unit cube, provided that the integration domain and weight have product forms. This correspondence yields tractability of the general weighted integration problem.