A Variational Approach to the Maximization of Preferences Without Numerical Representation

Journal of Optimization Theory and Applications - We introduce a variational approach to study a maximization problem of preferences that cannot be represented by a utility function. In such...     

Antimicrobial Effect and Cytotoxic Evaluation of Mg-Doped Hydroxyapatite Functionalized with Au-Nano Rods

Hydroxyapatite (HA) is the main inorganic mineral that constitutes bone matrix and represents the most used biomaterial for bone regeneration. Over the years, it has been demonstrated that HA exhibits good biocompatibility, osteoconductivity, and osteoinductivity both in vitro and in vivo, and can be prepared by synthetic and natural sources via easy fabrication strategies. However, its low antibacterial property and its fragile nature restricts its usage for bone graft applications. In this study we functionalized a MgHA scaffold with gold nanorods (AuNRs) and evaluated its antibacterial effect against S. aureus and E. coli in both suspension and adhesion and its cytotoxicity over time (1 to 24 days). Results show that the AuNRs nano-functionalization improves the antibacterial activity with 100% bacterial reduction after 24 h. The toxicity study, however, indicates a 4.38-fold cell number decrease at 24 days. Although further optimization on nano-functionalization process are needed for cytotoxicity, these data indicated that Au-NRs nano-functionalization is a very promising method for improving the antibacterial properties of HA.     

A finite-element-based coarse-grained model for global protein vibration

Meccanica - Protein mechanical vibrations play a pivotal role in biological activity. In particular, low-frequency (terahertz) modes are related to protein conformational changes, which represent...     

Colourings of cubic graphs inducing isomorphic monochromatic subgraphs

A -bisection of a bridgeless cubic graph is a -colouring of its vertex set such that the colour classes have the same cardinality and all connected components in the two subgraphs induced by the colour classes ( monochromatic components in what follows) have order at most . Ban and Linial Conjectured that every bridgeless cubic graph admits a -bisection except for the Petersen graph. A similar problem for the edge set of cubic graphs has been studied: Wormald conjectured that every cubic graph with has a -edge colouring such that the two monochromatic subgraphs are isomorphic linear forests (ie, a forest whose components are paths). Finally, Ando conjectured that every cubic graph admits a bisection such that the two induced monochromatic subgraphs are isomorphic. In this paper, we provide evidence of a strong relation of the conjectures of Ban-Linial and Wormald with Ando's Conjecture. Furthermore, we also give computational and theoretical evidence in their support. As a result, we pose some open problems stronger than the above-mentioned conjectures. Moreover, we prove Ban-Linial's Conjecture for cubic-cycle permutation graphs. As a by-product of studying -edge colourings of cubic graphs having linear forests as monochromatic components, we also give a negative answer to a problem posed by Jackson and Wormald about certain decompositions of cubic graphs into linear forests.     

Robust clustering around regression lines with high density regions

Robust methods are needed to fit regression lines when outliers are present. In a clustering framework, outliers can be extreme observations, high leverage points, but also data points which lie among the groups. Outliers are also of paramount importance in the analysis of international trade data, which motivate our work, because they may provide information about anomalies like fraudulent transactions. In this paper we show that robust techniques can fail when a large proportion of non-contaminated observations fall in a small region, which is a likely occurrence in many international trade data sets. In such instances, the effect of a high-density region is so strong that it can override the benefits of trimming and other robust devices. We propose to solve the problem by sampling a much smaller subset of observations which preserves the cluster structure and retains the main outliers of the original data set. This goal is achieved by defining the retention probability of each point as an inverse function of the estimated density function for the whole data set. We motivate our proposal as a thinning operation on a point pattern generated by different components. We then apply robust clustering methods to the thinned data set for the purposes of classification and outlier detection. We show the advantages of our method both in empirical applications to international trade examples and through a simulation study.     

Mixture models for ordinal responses to account for uncertainty of choice

In CUB models the uncertainty of choice is explicitly modelled as a Combination of discrete Uniform and shifted Binomial random variables. The basic concept to model the response as a mixture of a deliberate choice of a response category and an uncertainty component that is represented by a uniform distribution on the response categories is extended to a much wider class of models. The deliberate choice can in particular be determined by classical ordinal response models as the cumulative and adjacent categories model. Then one obtains the traditional and flexible models as special cases when the uncertainty component is irrelevant. It is shown that the effect of explanatory variables is underestimated if the uncertainty component is neglected in a cumulative type mixture model. Visualization tools for the effects of variables are proposed and the modelling strategies are evaluated by use of real data sets. It is demonstrated that the extended class of models frequently yields better fit than classical ordinal response models without an uncertainty component.     

New Trends in Asymmetric Phase Transfer Catalysis

Phase Transfer Catalysis (PTC) is a powerful tool to perform reactions in a practical fashion, both in laboratory and industrial scale. Significant cost savings and major process improvements can be achieved in reactions performed under PTC conditions. In the last few years remarkable results in stereoselective reactions were achieved using chiral, non-racemic quaternary ammonium salts. Moreover, the use of bulky, chiral phosphate anions paired with achiral cations to generate lipophilic ion pairs allowed to design new avenues for the stereoselective construction of important building blocks. Hydrogen bond interactions were also shown to provide new pathways for asymmetric nucleophilic substitutions using insoluble reagents under PTC conditions. This Review will focus on recent advances in developing practical synthetic routes to construct molecules in a stereoselective fashion under PTC conditions.     

A Molecular Analogue of the C−H Activation Intermediate of the Silica-Supported Ga(III) Single-Site Propane Dehydrogenation Catalyst: Structure and XANES Signature

Propane dehydrogenation is an important field of research due to an increasing world-wide demand of propene while classical production routes through naphtha cracking are in decline. In that context, silica-supported Ga(III) sites, synthesized from surface organometallic chemistry principles, show high selectivity and stability in the propane dehydrogenation reaction. This performance is in significant contrast to the reported fast deactivation and lower selectivity of most Ga₂O₃ and CrO₃ based materials. The Ga-catalyzed propane dehydrogenation reaction is proposed to proceed through the formation of Ga alkyl intermediates for which it would be desirable to have detailed structural and spectroscopic information. Here, we prepare a consistent series of Ga(III) molecular complexes with varying numbers of alkyl and siloxide ligands; they are characterized by single crystal X-Ray diffraction and X-Ray Absorption Near Edge Structure analysis, which is known to be highly sensitive to the Ga coordination environment. We report in particular the structure and the spectroscopic signatures of [Ga(ⁱPr)(OSi(O^tBu)₃)₂(HOSi(O^tBu)₃)], a molecular mimic of the key proposed reaction intermediates in the Ga-catalyzed PDH reaction.