Application of computer-aided tomography techniques to visualize kelp holdfast structure reveals the importance of habitat complexity for supporting marine biodiversity

Ecosystem engineers that increase habitat complexity are keystone species in marine systems, increasing shelter and niche availability, and therefore biodiversity. For example, kelp holdfasts form intricate structures and host the largest number of organisms in kelp ecosystems. However, methods that quantify 3D habitat complexity have only seldom been used in marine habitats, and never in kelp holdfast communities. This study investigated the role of kelp holdfasts (Laminaria hyperborea) in supporting benthic faunal biodiversity. Computer-aided tomography (CT-) scanning was used to quantify the three-dimensional geometrical complexity of holdfasts, including volume, surface area and surface fractal dimension (FD). Additionally, the number of haptera, number of haptera per unit of volume, and age of kelps were estimated. These measurements were compared to faunal biodiversity and community structure, using partial least-squares regression and multivariate ordination. Holdfast volume explained most of the variance observed in biodiversity indices, however all other complexity measures also strongly contributed to the variance observed. Multivariate ordinations further revealed that surface area and haptera per unit of volume accounted for the patterns observed in faunal community structure. Using 3D image analysis, this study makes a strong contribution to elucidate quantitative mechanisms underlying the observed relationship between biodiversity and habitat complexity. Furthermore, the potential of CT-scanning as an ecological tool is demonstrated, and a methodology for its use in future similar studies is established. Such spatially resolved imager analysis could help identify structurally complex areas as biodiversity hotspots, and may support the prioritization of areas for conservation.

Application of computer-aided tomography techniques to visualize kelp holdfast structure reveals the importance of habitat complexity for supporting marine biodiversity

Ecosystem engineers that increase habitat complexity are keystone species in marine systems, increasing shelter and niche availability, and therefore biodiversity. For example, kelp holdfasts form intricate structures and host the largest number of organisms in kelp ecosystems. However, methods that quantify 3D habitat complexity have only seldom been used in marine habitats, and never in kelp holdfast communities. This study investigated the role of kelp holdfasts (Laminaria hyperborea) in supporting benthic faunal biodiversity. Computer-aided tomography (CT-) scanning was used to quantify the three-dimensional geometrical complexity of holdfasts, including volume, surface area and surface fractal dimension (FD). Additionally, the number of haptera, number of haptera per unit of volume, and age of kelps were estimated. These measurements were compared to faunal biodiversity and community structure, using partial least-squares regression and multivariate ordination. Holdfast volume explained most of the variance observed in biodiversity indices, however all other complexity measures also strongly contributed to the variance observed. Multivariate ordinations further revealed that surface area and haptera per unit of volume accounted for the patterns observed in faunal community structure. Using 3D image analysis, this study makes a strong contribution to elucidate quantitative mechanisms underlying the observed relationship between biodiversity and habitat complexity. Furthermore, the potential of CT-scanning as an ecological tool is demonstrated, and a methodology for its use in future similar studies is established. Such spatially resolved imager analysis could help identify structurally complex areas as biodiversity hotspots, and may support the prioritization of areas for conservation.

A Computer-Aided Decision Support System for Making Locational Decisions, 1990

This report is the product of a first-year research project in the University Transportation Centers Program. This project was carried out by an interdisciplinary research team at The University of Iowa's Public Policy Center. The project developed a computerized system to support decisions on locating facilities that serve rural areas while minimizing transportation costs. The system integrates transportation databases with algorithms that specify efficient locations and allocate demand efficiently to service regions; the results of these algorithms are used interactively by decision makers. The authors developed documentation for the system so that others could apply it to estimate the transportation and route requirements of alternative locations and identify locations that meet certain criteria with the least cost. The system was developed and tested on two transportation-related problems in Iowa, and this report uses these applications to illustrate how the system can be used.

Computer aided parallelisation of unstructured mesh codes

Abstract not available

Using Research Methods in Human Computer Interaction to Design Technology for Resilience

Research in human computer interaction (HCI) covers both technological and human behavioural concerns. As a consequence, the contributions made in HCI research tend to be aware to either engineering or the social sciences. In HCI the purpose of practical research contributions is to reveal unknown insights about human behaviour and its relationship to technology. Practical research methods normally used in HCI include formal experiments, field experiments, field studies, interviews, focus groups, surveys, usability tests, case studies, diary studies, ethnography, contextual inquiry, experience sampling, and automated data collection. In this paper, we report on our experience using the evaluation methods focus groups, surveys and interviews and how we adopted these methods to develop artefacts: either interface’s design or information and technological systems. Four projects are examples of the different methods application to gather information about user’s wants, habits, practices, concerns and preferences. The goal was to build an understanding of the attitudes and satisfaction of the people who might interact with a technological artefact or information system. Conversely, we intended to design for information systems and technological applications, to promote resilience in organisations (a set of routines that allow to recover from obstacles) and user’s experiences. Organisations can here also be viewed within a system approach, which means that the system perturbations even failures could be characterized and improved. The term resilience has been applied to everything from the real estate, to the economy, sports, events, business, psychology, and more. In this study, we highlight that resilience is also made up of a number of different skills and abilities (self-awareness, creating meaning from other experiences, self-efficacy, optimism, and building strong relationships) that are a few foundational ingredients, which people should use along with the process of enhancing an organisation’s resilience. Resilience enhances knowledge of resources available to people confronting existing problems.

Design and Synthesis of Novel Kinase Inhibitors for the Treatment of Chronic Respiratory Diseases

In 2017, Chronic Respiratory Diseases accounted for almost four million deaths worldwide. Unfortunately, current treatments are not definitive for such diseases. This unmet medical need forces the scientific community to increase efforts in the identification of new therapeutic solutions. PI3K delta plays a key role in mechanisms that promote airway chronic inflammation underlying Asthma and COPD. The first part of this project was dedicated to the identification of novel PI3K delta inhibitors. A first SAR expansion of a Hit, previously identified by a HTS campaign, was carried out. A library of 43 analogues was synthesised taking advantage of an efficient synthetic approach. This allowed the identification of an improved Hit of nanomolar enzymatic potency and moderate selectivity for PI3K delta over other PI3K isoforms. However, this compound exhibited low potency in cell-based assays. Low cellular potency was related to sub optimal phys-chem and ADME properties. The analysis of the X-ray crystal structure of this compound in human PI3K delta guided a second tailored SAR expansion that led to improved cellular potency and solubility. The second part of the thesis was focused on the rational design and synthesis of new macrocyclic Rho-associated protein kinases (ROCKs) inhibitors. Inhibition of these kinases has been associated with vasodilating effects. Therefore, ROCKs could represent attractive targets for the treatment of pulmonary arterial hypertension (PAH). Known ROCK inhibitors suffer from low selectivity across the kinome. The design of macrocyclic inhibitors was considered a promising strategy to obtain improved selectivity. Known inhibitors from literature were evaluated for opportunities of macrocyclization using a knowledge-based approach supported by Computer Aided Drug Design (CADD). The identification of a macrocyclic ROCK inhibitor with enzymatic activity in the low micro molar range against ROCK II represented a promising result that validated this innovative approach in the design of new ROCKs inhibitors.

Chemometric Studies on Natural Products as Potential Inhibitors of the NADH Oxidase from Trypanosoma cruzi Using the VolSurf Approach

Natural products have widespread biological activities, including inhibition of mitochondrial enzyme systems. Some of these activities, for example cytotoxicity, may be the result of alteration of cellular bioenergetics. Based on previous computer-aided drug design (CADD) studies and considering reported data on structure-activity relationships (SAR), an assumption regarding the mechanism of action of natural products against parasitic infections involves the NADH-oxidase inhibition. In this study, chemometric tools, such as: Principal Component Analysis (PCA), Consensus PCA (CPCA), and partial least squares regression (PLS), were applied to a set of forty natural compounds, acting as NADH-oxidase inhibitors. The calculations were performed using the VolSurf+ program. The formalisms employed generated good exploratory and predictive results. The independent variables or descriptors having a hydrophobic profile were strongly correlated to the biological data.

To Monty Kier, a friendly tribute.

In 2008 we published the first set of guidelines for standardizing research in autophagy. Since then, research on this topic has continued to accelerate, and many new scientists have entered the field. Our knowledge base and relevant new technologies have also been expanding. Accordingly, it is important to update these guidelines for monitoring autophagy in different organisms. Various reviews have described the range of assays that have been used for this purpose. Nevertheless, there continues to be confusion regarding acceptable methods to measure autophagy, especially in multicellular eukaryotes. A key point that needs to be emphasized is that there is a difference between measurements that monitor the numbers or volume of autophagic elements (e.g., autophagosomes or autolysosomes) at any stage of the autophagic process vs. those that measure flux through the autophagy pathway (i.e., the complete process); thus, a block in macroautophagy that results in autophagosome accumulation needs to be differentiated from stimuli that result in increased autophagic activity, defined as increased autophagy induction coupled with increased delivery to, and degradation within, lysosomes (in most higher eukaryotes and some protists such as Dictyostelium) or the vacuole (in plants and fungi). In other words, it is especially important that investigators new to the field understand that the appearance of more autophagosomes does not necessarily equate with more autophagy. In fact, in many cases, autophagosomes accumulate because of a block in trafficking to lysosomes without a concomitant change in autophagosome biogenesis, whereas an increase in autolysosomes may reflect a reduction in degradative activity. Here, we present a set of guidelines for the selection and interpretation of methods for use by investigators who aim to examine macroautophagy and related processes, as well as for reviewers who need to provide realistic and reasonable critiques of papers that are focused on these processes. These guidelines are not meant to be a formulaic set of rules, because the appropriate assays depend in part on the question being asked and the system being used. In addition, we emphasize that no individual assay is guaranteed to be the most appropriate one in every situation, and we strongly recommend the use of multiple assays to monitor autophagy. In these guidelines, we consider these various methods of assessing autophagy and what information can, or cannot, be obtained from them. Finally, by discussing the merits and limits of particular autophagy assays, we hope to encourage technical innovation in the field.

In silico screening of HIV-1 non-nucleoside reverse transcriptase and protease inhibitors

Two targets, reverse transcriptase (RT) and protease from HIV-1, were used during the past two decades to the discovery of non-nucleoside reverse transcriptase inhibitors (NNRTI) and protease inhibitors (PI) that belong to the arsenal of the antiretroviral therapy. Herein these enzymes were chosen as templates for conducting a computer-aided ligand design. Ligand and structure-based drug designs were the starting points to select compounds from a database bearing more than five million compounds by means of cheminformatic tools. New promising lead structures are retrieved from the database, which are open to acquisition and test. Classes of molecules already described as NNRTI or PI in the literature also came out and were useful to prove the reliability of the workflow, and thus validating the work carried out so far. (c) 2007 Elsevier Masson SAS. All rights reserved.

Differential geometry of intersection curves in R(4) of three implicit surfaces

We present algorithms for computing the differential geometry properties of intersection Curves of three implicit surfaces in R(4), using the implicit function theorem and generalizing the method of X. Ye and T. Maekawa for 4-dimension. We derive t, n, b(1), b(2) vectors and curvatures (k(1), k(2), k(3)) for transversal intersections of the intersection problem. (C) 2008 Elsevier B.V. All rights reserved.

Visible PL phenomenon at room temperature in disordered structure of SrWO4 powder

The SrWO4 (SWO) powders were synthesized by the polymeric precursor method and annealed at different temperatures. The SWO structure was obtained by X-ray diffraction and the corresponding photoluminescence (PL) spectra was measured. The PL results reveal that the structural order-disorder degree in the SWO lattice influences in the PL emission intensity. Only the structurally order-disordered samples present broad and intense PL band in the visible range. To understand the origin of this phenomenon, we performed quantum-mechanical calculations with crystalline and order-disordered SWO periodic models. Their electronic structures were analyzed in terms of band structure. The appearance of localized levels in the band gap of the order-disordered structure was evidenced and is a favorable condition for the intense PL to occur.

Structural Basis for Interaction of Inhibitors with Cyclin-Dependent Kinase 2

Fundação de Amparo à Pesquisa do Estado de São Paulo (FAPESP)

Quatro Desenhos de Frank Lloyd Wright

O objetivo deste trabalho é discutir aspectos do processo de projeto e sua representação gráfica, num momento em que softwares de projeto 3D vem se tornando hegemônicos na prática do arquiteto e no ensino de arquitetura, em contraponto às práticas de desenho em prancheta. Os motivos e circunstâncias não são objeto do trabalho, cujo foco está numa prática de projeto e representação gráfica 2D, mas que tem muito a contribuir para o debate do quadro acima: os desenhos de projeto de Frank Lloyd Wright. Casos de estudo: quatro pranchas desenhadas por FLLW. É importante notar que, no vasto quadro da historiografia wrightiana, análises e interpretações originais, pioneiras, da arquitetura vem surgindo nas últimas décadas, mas ainda há poucos textos sobre desenhos e representação gráfica do arquiteto. Este constitui uma primeira aproximação do autor acerca de tema que oferece abrangente potencial. São exemplos em que, na relação imagem-objeto, a representação bidimensional constrói o projeto tridimensional. A arquitetura emerge como experimentação sem cair na especulação formal. Demonstram uma prática mais lenta, reflexiva e laboriosa do que a oferecida pelos software 3D atuais – mas onde cada traço, textura e grafismo implica um significado de espaço e materialidade.

Implementación de algoritmos para la manipulación de curvas concoides en diseño geométrico

Este proyecto se enmarca dentro de la Computación Simbólica y de los fundamentos matemáticos del Diseño Geométrico Asistido por ordenador (CAGD). Se abordara uno de los problemas principales en el ámbito del CAGD y que es la manipulación de las Curvas Concoide. La importancia del avance en la manipulación de las curvas concoide radica en el papel fundamental que desempeñan en múltiples aplicaciones en la actualidad dentro de campos de diversa índole tales como la medicina, la óptica, el electromagnetismo, la construcción, etc. El objetivo principal de este proyecto es el diseño e implementación de algoritmos para el estudio, cálculo y manipulación de curvas concoides, utilizando técnicas propias del Calculo Simbólico. Esta implementación se ha programado utilizando el sistema de computación simbólica Maple. El proyecto consiste en dos partes bien diferenciadas, una parte teórica y otra más practica. La primera incluye la descripción geométrica y definición formal de curvas concoide, así como las ideas y propiedades básicas. De forma más precisa, se presenta un estudio matemático sobre el análisis de racionalidad de estas curvas, explicando los algoritmos que serán implementados en las segunda parte, y que constituye el objetivo principal de este proyecto. Para cerrar esta parte, se presenta una pequeña introducción al sistema y a la programación en Maple. Por otro lado, la segunda parte de este proyecto es totalmente original, y en ella el autor desarrolla las implementaciones en Maple de los algoritmos presentados en la parte anterior, así como la creación de un paquete Maple que las recoge. Por último, se crean las paginas de ayudas en el sistema Maple para la correcta utilización del paquete matemático anteriormente mencionado. Una vez terminada la parte de implementación, se aplican los algoritmos implementados a una colección de curvas clásicas conocidas, recogiendo los datos y resultados obtenidos en un atlas de curvas. Finalmente, se presenta una recopilación de las aplicaciones más destacadas en las que las concoides desempeñan un papel importante así como una breve reseña sobre las concoides de superficies, objeto de varios estudios en la actualidad y a los que se considera que el presente proyecto les puede resultar de gran utilidad. Abstract This project is set up in the framework of Symbolic Computation as well as in the implementation of algebraic-geometric problems that arise from Computer Aided Geometric Design (C.A.G.D.) applications. We address problems related to conchoid curves. The importance of these curves is the fundamental role that they play in current applications as medicine, optics, electromagnetism, construction, etc. The main goal of this project is to design and implement some algorithms to solve problems in studying, calculating and generating conchoid curves with symbolic computation techniques. For this purpose, we program our implementations in the symbolic system “Maple". The project consists of two differentiated parts, one more theoretical part and another part more practical. The first one includes the description of conchoid curves as well as the basic ideas about the concept and its basic properties. More precisely, we introduce in this part the mathematical analysis of the rationality of the conchoids, and we present the algorithms that will be implemented. Furthermore, the reader will be brie y introduced in Maple programming. On the other hand, the second part of this project is totally original. In this more practical part, the author presents the implemented algorithms and a Maple package that includes them, as well as their help pages. These implemented procedures will be check and illustrated with some classical and well known curves, collecting the main properties of the conchoid curves obtained in a brief atlas. Finally, a compilation of the most important applications where conchoids play a fundamental role, and a brief introduction to the conchoids of surfaces, subject of several studies today and where this project could be very useful, are presented.

Conchoid surfaces of spheres

The conchoid of a surface F with respect to given xed point O is roughly speaking the surface obtained by increasing the radius function with respect to O by a constant. This paper studies conchoid surfaces of spheres and shows that these surfaces admit rational parameterizations. Explicit parameterizations of these surfaces are constructed using the relations to pencils of quadrics in R3 and R4. Moreover we point to remarkable geometric properties of these surfaces and their construction.