Final Report of the ModSysC2020 Working Group - Data, Models and Theories for Complex Systems: new challenges and opportunities

Final Report of the ModSysC2020 Working Group at University Montpellier 2At University Montpellier 2, the modeling and simulation of complex systems has been identified as a major scientific challenge and one of the priority axes in interdisciplinary research, with major potential impact on training, economy and society. Many research groups and laboratories in Montpellier are already working in that direction, but typically in isolation within their own scientific discipline. Several local actions have been initiated in order to structure the scientific community with interdisciplinary projects, but with little coordination among the actions. The goal of the ModSysC2020 (modeling and simulation of complex systems in 2020) working group was to analyze the local situation (forces and weaknesses, current projects), identify the critical research directions and propose concrete actions in terms of research projects, equipment facilities, human resources and training to be encouraged. To guide this perspective, we decomposed the scientific challenge into four main themes, for which there is strong background in Montpellier: (1) modeling and simulation of complex systems; (2) algorithms and computing; (3) scientific data management; (4) production, storage and archiving of data from the observation of the natural and biological media. In this report, for each theme, we introduce the context and motivations, analyze the situation in Montpellier, identify research directions and propose specific actions in terms of interdisciplinary research projects and training. We also provide an analysis of the socio-economical aspects of modeling and simulation through use cases in various domains such as life science and healthcare, environmental science and energy. Finally, we discuss the importance of revisiting students training in fundamental domains such as modeling, computer programming and database which are typically taught too late, in specialized masters

Ingeniería de una lacasa fúngica como biocatalizador para síntesis orgánica

Tesis inédita de la Universidad Complutense de Madrid, Facultad de Ciencias Biológicas, Departamento de Genética, Fisiología y Microbiología, leída el 06-03-2020Laccases (EC 1.10.3.2) are multicopper oxidases with the capability to oxidize a great variety of aromatic compounds and some metals. Their substrate versatility and their low catalytic requirements turn these enzymes into biocatalysts of interest for different sectors. One of the most promising applications of laccases is the synthesis of high value organic compounds, providing higher selectivity than chemical reactions and generating less toxic residues. For many of these reactions fungal high redox potential laccases are required due to their higher oxidation capabilities. One of these reactions is the synthesis of polyaniline (PANI), an electroconductive polymer with a large number of applications. However, the reaction conditions (acid pH and surfactants presence) and the high redox potential of aniline at acid pH hinder laccase activity, requiring the engineering of the enzyme to optimize their activity and stability under these conditions. In previous works, two high redox potential fungal laccases were evolved in the laboratory for their expression in Saccharomyces cerevisiae. These enzymes were thereafter recombined to obtain a library of chimeric laccases with different activities and stabilities. Among them, 7D5 laccase was selected as starting point for this Doctoral Thesis...Las lacasas (EC 1.10.3.2) son oxidasas multicobre capaces de oxidar una gran variedad de compuestos aromáticos y ciertos metales. Su versatilidad de sustrato y sus bajos requerimientos catalíticos hacen de estas enzimas biocatalizadores de interés para distintos sectores. Una de las aplicaciones más interesantes de las lacasas es la síntesis de compuestos orgánicos de alto valor añadido, ofreciendo una mayor selectividad que las reacciones químicas y con menor generación de residuos tóxicos. Para muchas de estas reacciones, se requiere el empleo de lacasas fúngicas de alto potencial redox debido a su mayor poder oxidativo. Tal es el caso de la polimerización de anilina para obtener polianilina (PANI), un polímero electroconductor con una amplia variedad de aplicaciones. Sin embargo, las condiciones de reacción (pH ácido y presencia de surfactantes) y el alto potencial redox de la anilina a pH ácido dificultan la acción de la enzima, haciendo necesaria su ingeniería para optimizar su actividad y estabilidad en dichas condiciones. En estudios previos, dos lacasas fúngicas de alto potencial redox fueron evolucionadas en el laboratorio para su expresión en Saccharomyces cerevisiae. Posteriormente, se recombinaron dichas enzimas para obtener una librería de lacasas quiméricas con diferentes actividades y estabilidades. De entre ellas, se seleccionó la lacasa 7D5 como punto de partida de esta Tesis Doctoral...Fac. de Ciencias BiológicasTRUEunpu