Glass capillary gas chromatography of C1−C4 mononitroalkanes. Pre-calculation of the relative retention

Summary The separation of C₁–C₄ mononitroalkanes on four wall-coated glass open tubular (capillary) columns (liquid phases: OV-101, Ucon-LB-550X, NPGS and Carbowax 20M) was investigated. Retention indices were determined and the influence of the different factors (analysis temperature, method of determining the gas holdup time and the nature of the stationary phases) on their reproducibility were studied. Linear regression equations permit the pre-calculation of the retention indices of C₁–C₄ mononitroalkanes from their properties on all liquid phases studied.     

Circular chromatic index of graphs of maximum degree 3

This paper proves that if G is a graph (parallel edges allowed) of maximum degree 3, then χ′_c(G) ≤ 11/3 provided that G does not contain H₁ or H₂ as a subgraph, where H₁ and H₂ are obtained by subdividing one edge of K (the graph with three parallel edges between two vertices) and K₄, respectively. As χ′_c(H₁) = χ′_c(H₂) = 4, our result implies that there is no graph G with 11/3 < χ′_c(G) < 4. It also implies that if G is a 2‐edge connected cubic graph, then χ′_c(G) ≤ 11/3. © 2005 Wiley Periodicals, Inc. J Graph Theory 49: 325–335, 2005     

Joint discrete limit theorems in the space of analytic functions for general Dirichlet series

We prove joint discrete limit theorems in the sense of weak convergence of probability measures in the space of analytic functions for general Dirichlet series.__________Translated from Lietuvos Matematikos Rinkinys, Vol. 45, No. 1, pp. 104–116, January–March, 2005.Translated by R. Macaitien     

Geometry of quadratic differential systems in the neighborhood of infinity

In this article we give a complete global classification of the class QS_ess of planar, essentially quadratic differential systems (i.e. defined by relatively prime polynomials and whose points at infinity are not all singular), according to their topological behavior in the vicinity of infinity. This class depends on 12 parameters but due to the action of the affine group and re-scaling of time, the family actually depends on five parameters. Our classification theorem (Theorem 7.1) gives us a complete dictionary connecting very simple integer-valued invariants which encode the geometry of the systems in the vicinity of infinity, with algebraic invariants and comitants which are a powerful tool for computer algebra computations helpful in the route to obtain the full topological classification of the class QS of all quadratic differential systems.     

Positive periodic solutions of higher-dimensional nonlinear functional difference equations

By using a well-known fixed point index theorem, we study the existence, multiplicity and nonexistence of positive T-periodic solution(s) to the higher-dimensional nonlinear functional difference equations of the form

     

对线性规划单纯形法的注记

为了更有效地应用单纯形算法求解线性规划问题,本文提出了以下几点注记。(1)人工变量列不必参与数值计算,也不占存储空间,从而可大量节省计算量和存储量;(2)使用基变量指标集来判断人工变量是否离基,可避免舍人误差的影响;(3)虚设人工变量的最终非零值对于修改存在矛盾的数学模型将起着关键性作用;(4)可将大M法与两阶段法统一处理,且M可不取具体的数值,也不参与数值计算;(5)实际计算中宜将Dantzig算法与Bland算法结合起来使用,既可对一般问题达到快速收敛的目的,又可避免退化问题可能产生的循环现象,而且在软件设计与实现上要比字典序方法等简单容易;(6)对于大型稀疏矩阵的计算机数据录入,建议采用二元数组的数据结构逐行录入,则可节省三分之一的录入工作量。     

Fixing a hole

Movements in space-time: the author composes a hole diffeomorphism for a 3+1-dimensional space-time manifold, which is required in the so-called Hole Argument. The composition applies directly to the universe.     

Diffuse x-ray scattering near Bragg peaks from point defects in a general lattice

Using the continuum theory of linear elasticity, diffuse x-ray scattering has been calculated in the immediate neighbourhood of Bragg peaks from point defects in a lattice containing more than one atom in the unit cell. General expressions are obtained for the Debye-Waller factor, Huang diffuse scattering and the asymmetric scattering due to the defect. For lattices with one atom per unit cell, these expressions reduce to the well-known formulae of diffuse scattering.     

Is the rigid-body assumption reasonable?: Insights into the effects of dynamics on the electrostatic analysis of barnase-barstar

Electrostatically-driven association of proteins is important to many biological functions, and understanding which amino acid residues contribute to these interactions is crucial to protein design. Theoretical calculations that are used to elucidate the role of electrostatics in association are typically based on a single experimentally determined protein structure, while an underlying rigid-body assumption is adopted. The goal of this study was to investigate the role of conformational fluctuations on electrostatic interaction energies, as applied to the electrostatic analysis of barnase-barstar. For our calculations, we apply theoretical alanine-scan mutagenesis to introduce charge perturbations by replacing every ionizable residue with alanine, one at a time. Electrostatic clustering and free energy calculations based on the Poisson-Boltzmann method are used to evaluate the effects of each perturbation. Molecular dynamics simulations are performed for the barnase-barstar parent complex and seven experimental alanine mutations from the literature, in order to introduce relaxation before and after mutation. We discuss the effects of dynamics, in the form of pre- and post-mutation relaxation, on electrostatic clustering and free energies of association in light of experimental data. We also examine the utility of nine electrostatic similarity methods for clustering of barnase alanine-scan mutants. Our calculations suggest that the rigid-body assumption is reasonable for electrostatic calculations of barnase-barstar.