Enzymatic functionalization of carbon-hydrogen bonds

The development of new catalytic methods to functionalize carbon–hydrogen (C–H) bonds continues to progress at a rapid pace due to the significant economic and environmental benefits of these transformations over traditional synthetic methods. In nature, enzymes catalyze regio- and stereoselective C–H bond functionalization using transformations ranging from hydroxylation to hydroalkylation under ambient reaction conditions. The efficiency of these enzymes relative to analogous chemical processes has led to their increased use as biocatalysts in preparative and industrial applications. Furthermore, unlike small molecule catalysts, enzymes can be systematically optimized via directed evolution for a particular application and can be expressed in vivo to augment the biosynthetic capability of living organisms. While a variety of technical challenges must still be overcome for practical application of many enzymes for C–H bond functionalization, continued research on natural enzymes and on novel artificial metalloenzymes will lead to improved synthetic processes for efficient synthesis of complex molecules. In this critical review, we discuss the most prevalent mechanistic strategies used by enzymes to functionalize non-acidic C–H bonds, the application and evolution of these enzymes for chemical synthesis, and a number of potential biosynthetic capabilities uniquely enabled by these powerful catalysts (110 references)

The logic of the method of agent-based simulation in the social sciences: Empirical and intentional adequacy of computer programs

WOS:000235217900009 (Nº de Acesso Web of Science)The classical theory of computation does not represent an adequate model of reality for simulation in the social sciences. The aim of this paper is to construct a methodological perspective that is able to conciliate the formal and empirical logic of program verification in computer science, with the interpretative and multiparadigmatic logic of the social sciences. We attempt to evaluate whether social simulation implies an additional perspective about the way one can understand the concepts of program and computation. We demonstrate that the logic of social simulation implies at least two distinct types of program verifications that reflect an epistemological distinction in the kind of knowledge one can have about programs. Computer programs seem to possess a causal capability (Fetzer, 1999) and an intentional capability that scientific theories seem not to possess. This distinction is associated with two types of program verification, which we call empirical and intentional verification. We demonstrate, by this means, that computational phenomena are also intentional phenomena, and that such is particularly manifest in agent-based social simulation. Ascertaining the credibility of results in social simulation requires a focus on the identification of a new category of knowledge we can have about computer programs. This knowledge should be considered an outcome of an experimental exercise, albeit not empirical, acquired within a context of limited consensus. The perspective of intentional computation seems to be the only one possible to reflect the multiparadigmatic character of social science in terms of agent-based computational social science. We contribute, additionally, to the clarification of several questions that are found in the methodological perspectives of the discipline, such as the computational nature, the logic of program scalability, and the multiparadigmatic character of agent-based simulation in the social sciences

HIV-1 mother-to-child transmission in Brazil (1994\u20132016): a time series modeling

HIV-1 mother-to-child transmission (HIV-1 MTCT), is an important cause of children mortality worldwide. Brazil has been traditionally praised by its HIV/Aids program, which provides free-of-charge care for people living with HIV-1. Using public epidemiology and demographic databases, we aimed at modeling HIV-1 MTCT prevalence in Brazil through the years (1994\u20132016) and elaborate a statistical model for forecasting, contributing to HIV-1 epidemiologic surveillance and healthcare decision-making. We downloaded sets of live births and mothers\u2019 data alongside HIV-1 cases notification in children one year old or less. Through time series modeling, we estimated prevalence along the years in Brazil, and observed a remarkable decrease of HIV-1 MTCT between 1994 (10 cases per 100,000 live births) and 2016 (five cases per 100,000 live births), a reduction of 50%. Using our model, we elaborated a prognosis for each Brazilian state to help HIV-1 surveillance decision making, indicating which states are in theory in risk of experiencing a rise in HIV-1 MTCT prevalence. Ten states had good (37%), nine had mild (33%), and eight had poor prognostics (30%). Stratifying the prognostics by Brazilian region, we observed that the Northeast region had more states with poor prognosis, followed by North and Midwest, Southeast and South with one state of poor prognosis each. Brazil undoubtedly advanced in the fight against HIV-1 MTCT in the past two decades. We hope our model will help indicating where HIV-1 MTCT prevalence may rise in the future and support government decision makers regarding HIV-1 surveillance and prevention

Dual ectopic thyroid gland

info:eu-repo/semantics/publishedVersio

Transport and mixing simulation along the continental shelf edge using a Lagrangian approach

Este trabajo presenta la comprobación de un modelo bioquímico a partir de dos modelos hidrodinámicos diferentes: un modelo 1D (Coelho, 1996) y un modelo 3D (Santos, 1995), correspondientes a dos fases de trabajo sucesivas. En la primera fase el modelo hidrodinámico 1D fue usado para calibrar el modelo biogeoquímico; los resultados de esta fase permitieron el análisis de la evolución de los perfiles temporales verticales. Se usaron tanto la aproximación euleriana como la lagrangiana para el transporte de las propiedades bioquímicas. En la segunda fase 3D se aplicó el modelo hidrodinámico, lo que permitió obtener una visión a escala regional de los procesos involucrados. El transporte de las propiedades bioquímicas fue realizado a partir de la aproximación lagrangiana, habiéndose destacado el origen del agua procedente de afloramientos (upwelling). Los datos obtenidos en Goban Spur/La Chapelle durante el Ocean Margin Exchange Project (Anon., 1996) fueron usados para definir las condiciones iniciales y de contorno para los modelos bioquímicos e hidrodinámicos. Nuestra principal conclusión es que el modelo 3D de seguimiento de la dinámica de partículas, junto con el modelo hidrodinámico 3D (con un modelo de turbulencia cerrado apropiado) y con un modelo bioquímico, puede ser una excelente herramienta para cuantificar intercambios entre la plataforma continental y el océano abierto.This paper presents the coupling of a biochemical model with two different hydrodynamic models, a 1-D model (Coelho, 1996) and a 3-D model (Santos, 1995), corresponding to two successive work phases. In the first phase the 1-D hydrodynamic model was used to calibrate the biochemical model; the results of this phase made it possible to analyse temporal vertical profiles evolution. Both an Eulerian and a Lagrangian approach were used to transport biochemical properties. In the second phase, the 3-D hydrodynamic model was applied; this gave a regionalscale view of the processes involved. Biochemical properties transport was made with a Lagrangian approach, highlighting the origin of upwelled water. Goban Spur/La Chapelle field data collected during the Ocean Margin Exchange project (Anon., 1996) were used as initial and boundary conditions in hydrodynamic and biochemical models. Our main conclusion is that a 3-D particle-tracking model, coupled with a 3-D hydrodynamic model (with a proper turbulence closure model) and with a biochemical model, can be an excellent tool to quantify exchanges between the continental shelf and deep ocean.Instituto Español de Oceanografí

Analysis of growth form types and floristic composition due to past disturbance and plantation management in the SHIFT experimental area.

Em terra firme próximo a Manaus, Amazonas, está sendo executado um experimento com sistemas de policultivo de plantas úteis, estabelecido em um plantio de seringueira abandonado. São testadas diferentes combinações de plantas úteis em 90 parcelas e 5 blocos.bitstream/item/180857/1/Recuperacao-47-61.pd

The structure and logic of interdisciplinary research in agent-based social simulation

WOS:000222772400002 (Nº de Acesso Web of Science)This article reports an exploratory survey of the structure of interdisciplinary research in Agent-Based Social Simulation. One hundred and ninety six researchers participated in the survey completing an on-line questionnaire. The questionnaire had three distinct sections, a classification of research domains, a classification of models, and an inquiry into software requirements for designing simulation platforms. The survey results allowed us to disambiguate the variety of scientific goals and modus operandi of researchers with a reasonable level of detail, and to identify a classification of agent-based models used in simulation. In particular, in the interdisciplinary context of social-scientific modelling, agent-based computational modelling and computer engineering, we analyse the extent to which these paradigmatic models seem to be mutually instrumental in the field. We expect that our proposal may improve the viability of submitting, explaining and comparing agent-based simulations in articles, which is an important methodological requirement to consolidate the field. We also expect that it will motivate other proposals that could further validate, extend or change ours, in order to refine the classification with more types of models

Intensificações de doenças em pomares de uva na Zona da Mata de Pernambuco tem causas externas.

Objetivando-se avaliar a causa das perdas dos frutos de uva no Município de São Vicente Férrer, realizou-se uma inspeção com coletas de material vegetal para análises patológicas em laboratório da UFRPE, bem como também foram realizadas análises "in loco

Efeitos da adição de espiga de milho moída e farelo de arroz desengordurado em rações de porcas gestantes.

Efeitos da espiga de milho e farelo de arroz desengordurado em rações de porcas gestantes