On Improvements to the Analytic Center Cutting Plane Method

In this paper, we explore a weakness of a specific implementation of the analytic center cutting plane method applied to convex optimization problems, which may lead to weaker results than Kelley's cutting plane method. Improvements to the analytic center cutting plane method are suggested, and tested on some example problems.     

Cellular Fucosylation Inhibitors Based on Fluorinated Fucose-1-phosphates**

Fucosylation of glycans impacts a myriad of physiological and pathological processes. Inhibition of fucose expression emerges as a potential therapeutic avenue for example in cancer, inflammation, and infection. In this study, we found that protected 2-fluorofucose 1-phosphate efficiently inhibits cellular fucosylation with a four to seven times higher potency than known inhibitor 2FF, independently of the anomeric stereochemistry. Nucleotide sugar analysis revealed that both the α- and β-GDP-2FF anomers are formed inside the cell. In conclusion, we developed A2FF1P and B2FF1P as potent new tools for studying the role of fucosylation in health and disease and they are potential therapeutic candidates.     

Platinum‐Promoted Ga/Al2O3 as Highly Active,Selective, and Stable Catalyst for the Dehydrogenation of Propane

A novel catalyst material for the selective dehydrogenation of propane is presented. The catalyst consists of 1000 ppm Pt, 3 wt % Ga, and 0.25 wt % K supported on alumina. We observed a synergy between Ga and Pt, resulting in a highly active and stable catalyst. Additionally, we propose a bifunctional active phase, in which coordinately unsaturated Ga³⁺ species are the active species and where Pt functions as a promoter.     

Predicting the tautomeric equilibrium of acetylacetone in solution. I. The right answer for the wrong reason?

This study investigates how the various components (method, basis set, and treatment of solvent effects) of a theoretical approach influence the relative energies between keto and enol forms of acetylacetone, which is an important model system to study the solvent effects on chemical equilibria from experiment and theory. The computations show that the most popular density functional theory (DFT) approaches, such as B3LYP overestimate the stability of the enol form with respect to the keto form by ～10 kJ mol^?1, whereas the very promising SCS‐MP2 approach is underestimating it. MP2 calculations indicate that in particular the basis set size is crucial. The Dunning Huzinaga double ζ basis (D95z(d,p)) used in previous studies overestimates the stability of the keto form considerably as does the popular split‐valence plus polarization (SVP) basis. Bulk properties of the solvent included by continuum approaches strongly stabilize the keto form, but they are not sufficient to reproduce the reversal in stabilities measured by low‐temperature nuclear magnetic resonance experiments in freonic solvents. Enthalpic and entropic effects further stabilize the keto form, however, the reversal is only obtained if also molecular effects are taken into account. Such molecular effects seem to influence only the energy difference between the keto and the enol forms. Trends arising due to variation in the dielectric constant of the solvent result from bulk properties of the solvent, i.e., are already nicely described by continuum approaches. As such this study delivers a deep insight into the abilities of various approaches to describe solvent effects on chemical equilibria. © 2009 Wiley Periodicals, Inc. J Comput Chem, 2010     

On a Primal-Dual Analytic Center Cutting Plane Method for Variational Inequalities

We present an algorithm for variational inequalities VI( , Y) that uses a primal-dual version of the Analytic Center Cutting Plane Method. The point-to-set mapping is assumed to be monotone, or pseudomonotone. Each computation of a new analytic center requires at most four Newton iterations, in theory, and in practice one or sometimes two. Linear equalities that may be included in the definition of the set Y are taken explicitly into account.We report numerical experiments on several well—known variational inequality problems as well as on one where the functional results from the solution of large subproblems. The method is robust and competitive with algorithms which use the same information as this one.     

Two remarks on generalized hexagons

In this paper, the point-distance-2-regular hexagons are characterized as the only hexagons for which the intersection sets have size one and containing on ovoidal subspace all the points of which are 3-regular. We also give a characterization of the finite split Cayley hexagon of even order.     

A Step-Forward Method of Quantitative Analysis of Enzymatically Produced Isomaltooligosaccharide Preparations by AEC-PAD

In this paper, anion exchange chromatography coupled with pulsed amperometric detection has been successfully applied for the fine analysis of isomaltooligosaccharides (IMO) syrups where previous reported methods suffered from a lack of homologue oligosaccharides resolution. These syrups are made of a very complex mixture of glucose oligosaccharides characterized at the same time by their DP value (from 2 to ~15) and linkage types [α-(1–2, 3 or 6) and non-IMO α-(1–4)] and position. A mix of available commercial standards (17 species) was completely separated on a CarboPac PA-100 column at a flow rate of 1 mL min^?1 and with a gradient of sodium acetate in 100 mM sodium hydroxide. The method was validated according to calibration curve, precision, recovery tests, limits of detection and quantitation. Calibration curves presented correlation coefficients greater than 0.98. The analytical method has been applied on real syrups, keeping a high performance separation of structurally close molecules and giving, for six determinations, very low relative SD for the available standard molecules (0.3–5.8%). The accuracy of the proposed method was tested by recovery measurements: first by spiking maltose on three different syrups and then by spiking six different sugar standards (20, 50 and 75% of the initial content) on a single syrup. Good recovery results (respectively, 96.5–99.7 and 97.1–102.7%) were found. The method was found sensible with limits of detection (signal-to-noise ratio of 3) between 0.048 and 0.124 μg mL^?1 and limits of quantification (signal-to-noise ratio of 10) between 0.159 and 0.412 μg mL^?1.     

On Minimizing Some Merit Functions for Nonlinear Complementarity Problems under <Emphasis Type="Italic">H</Emphasis>-Differentiability

In this paper, we describe the H-differentials of some well known NCP functions and their merit functions. We show how, under appropriate conditions on an H-differential of f, minimizing a merit function corresponding to f leads to a solution of the nonlinear complementarity problem. Our results give a unified treatment of such results for C ¹-functions, semismooth-functions, and locally Lipschitzian functions. Illustrations are given to show the usefulness of our results. We present also a result on the global convergence of a derivative-free descent algorithm for solving the nonlinear complementarity problem. The first author is deeply indebted to Professor M. Seetharama Gowda for his numerous helpful suggestions and encouragement. Special thanks to Professor J.-P. Crouzeix and an anonymous referees for their constructive suggestions which led to numerous improvements in the paper. The research of the first author was supported in part by the Natural Sciences and Engineering Research Council of Canada and Scholar Activity Grant of Thompson Rivers University. The research of the second author was supported by the Natural Sciences and Engineering Research Council of Canada.     

A cutting plane method from analytic centers for stochastic programming

The stochastic linear programming problem with recourse has a dual block-angular structure. It can thus be handled by Benders' decomposition or by Kelley's method of cutting planes; equivalently the dual problem has a primal block-angular structure and can be handled by Dantzig-Wolfe decomposition—the two approaches are in fact identical by duality. Here we shall investigate the use of the method of cutting planes from analytic centers applied to similar formulations. The only significant difference form the aforementioned methods is that new cutting planes (or columns, by duality) will be generated not from the optimum of the linear programming relaxation, but from the analytic center of the set of localization.This research has been supported by the Fonds National de la Recherche Scientifique Suisse (grant # 12-26434.89), NSERC-Canada and FCAR-Quebec.Corresponding author.