Evolutionary algorithms and de novo peptide design

One of the goals of computational chemistry is the automated de novo design of bioactive molecules. Despite significant progress in computational approaches to ligand design and efficient evaluation of binding energy, novel procedures for ligand design are required. Evolutionary computation provides a new approach to this design issue. This paper presents an automated methodology for computer-aided peptide design based on evolutionary algorithms. It provides an automatic tool for peptide de novo design, based on protein surface patches defined by user. Regarding the restrictive constrains of this problem a special emphasis has been made on the design of the evolutionary algorithms implemented.     

Benign glandular inclusions in inguinal and abdominopelvic lymph nodes in gynecologic pathology

From 4 cases recently seen at the Institut Gustave-Roussy, this report describes the pathological and evolutive features of benign glandular inclusions in inguinal, pelvic or abdominal lymph nodes. These lesions are defined by the presence of tubular formations in lymph nodes, lined by a single layer of epithelium which is cuboidal or columnar and resembled that of tubal epithelium with ciliated, secretory and intercalary cells. In most cases, benign glandular inclusions in lymph nodes still quiescent. In rare instances, they may proliferate and become papillary. The association of proliferating glandular inclusions in lymph nodes with borderline tumor of the ovary raises the problem of their primary or metastatic origin. However, their pathological features argues for a primary origin in lymph nodes. Thus, we think that a metastatic potential of borderline tumors of the ovary is not supported by any convincing argument.     

Anodic oxidation of mecoprop herbicide at lead dioxide

The electrochemical oxidation of an aqueous solution containing mecoprop (2-(2-methyl-4-chlorophenoxy)propionic acid) has been studied at PbO₂ anodes by cyclic voltammetry and bulk electrolysis. The influence of current density, hydrodynamic conditions, temperature and pH on the degradation rate and current efficiency is reported. The results obtained show that the use of PbO₂ leads to total mineralization of mecoprop due to the production of oxidant hydroxyl radical electrogenerated from water discharge. The current efficiency for the electro-oxidation of mecoprop is enhanced by low current density, high recycle flow-rates and high temperature. In contrast, the pH effect was not significant. It has also been observed that mecoprop decay kinetics follows a pseudo-first-order reaction and the rate constant increases with rising current density.     

Fast Minor Testing in Planar Graphs

Minor Containment is a fundamental problem in Algorithmic Graph Theory used as a subroutine in numerous graph algorithms. A model of a graph H in a graph G is a set of disjoint connected subgraphs of G indexed by the vertices of H, such that if {u,v} is an edge of H, then there is an edge of G between components C _u and C _v . A graph H is a minor of G if G contains a model of H as a subgraph. We give an algorithm that, given a planar n-vertex graph G and an h-vertex graph H, either finds in time $\mathcal{O}(2^{\mathcal{O}(h)} \cdot n +n^{2}\cdot\log n)$ a model of H in G, or correctly concludes that G does not contain H as a minor. Our algorithm is the first single-exponential algorithm for this problem and improves all previous minor testing algorithms in planar graphs. Our technique is based on a novel approach called partially embedded dynamic programming.     

Influence of mixing sequence and superplasticiser dosage on the rheological response of cement pastes at different temperatures

An experimental methodology to study the rheological response of superplasticised cement pastes subjected to temperatures ranging from 5 to 45 °C is presented. The content of a polycarboxylate-based superplasticiser (PC) and moment of its addition to the mix (direct or delayed) are investigated. A loop of shear rate ramps is applied to each sample in order to obtain information about apparent viscosities and yield stresses, as well as a measure of their thixotropic behaviour. Results from the experimental campaigns indicate PC saturation dosages depend only slightly on temperature. The evolution of yield stress and thixotropy with temperature shows inverted trends under some conditions.     

Primary mediastinal leiomyoma: an angiographic study and embolisation of the feeding vessels to improve the surgical approach

The case of a young woman suffering from superior vena caval syndrome secondary to a tumour mass of the anterosuperior mediastinum is presented. Angiography showed a highly vascularised mass. Surgical biopsy confirmed the diagnosis of leiomyoma of the mediastinum. Percutaneous embolisation before surgery was performed.     

Speciation of copper in high chloride concentrations,in the context of corrosion of copper canisters

Canisters with a cast iron insert for mechanical strength and a 50-mm thick copper shell as corrosion protection are planned to be used for disposal of spent nuclear fuel in Sweden and Finland. Chloride can be considered “beneficial”, as it promotes active dissolution of copper rather than passivation (which might result in pitting), but a high concentration of chloride in solution would increase the driving force for corrosion through the formation of soluble copper chloro complexes. Thermodynamic calculations are performed in this study with the PHREEQC software and three of its accompanying databases, and a comparison with experimental data is performed to select the database to be used when evaluating repository performance. The activity coefficient models are given special attention. For the assessment of chloride-assisted corrosion of a KBS-3 canister, chloride concentrations pessimistically up to 5 mol/kg are used (in Finland and Sweden, the groundwater and bentonite porewater chloride concentrations are not expected to exceed 1 mol/kg). The resulting copper solubilities are then considered in different mass transport cases.     

From a local community to a global influence. How elBulli restaurant created a new epistemic movement in the world of haute cuisine

Location plays a major role in the building of artistic, technological or scientific movements that emerge in specific locations before achieving a worldwide reach. However, a deeper understanding is needed about the interplay of local/global knowledge dynamics in the epistemic construction of a movement. Based on an in-depth longitudinal study of a critical case, this article sheds light on these issues by analysing the case of ‘techno-emotional cuisine’, a global gastronomic movement initiated and led by chef Ferran Adrià and his team at the restaurant elBulli in Catalonia (in Northern Spain). The results suggest that the dynamics of formation of a new epistemic movement depend on the form and nature of the interactions between the local buzz and global pipelines, and on the capacity of the originating community to develop and diffuse the new rules and ‘episteme’ on a global scale while consolidating them locally.