Fig 1. Escudo del programa del FP7.
Dedicaremos este post a realizar una detalla descripción cualitativa de las ayudas del ERC que han sido otorgadas a los investigadores Prof. M. Solà (Catedrático en Química teórica y Computacional, Institut de Química Computacional (IQC)), Marcel Swart (ICREA Professor, IQC), Jordi Poater (beca Ramón y Cajal, IQC), Julio Lloret (beca Ramón y Cajal, QBIS) y Eduard Matito (beca Beatriu y Pinós, IQC). Las becas, asignadas por el ERC, comprenden Marie-Curie actions -dentro de este programa las prestigiosas Reintegration grants- desde el programa especifico PEOPLE-FP7 (ver nota de prensa del Plan Horizon 2020 de la EU). Ver 2 para más informacion de las becas especializadas dentro del programa PEOPLE-FP7.
Algunos de estos jóvenes investigadores han divulgado su investigación, ver página web (3) de la Researcher's Night 2011 a Girona (España) y su página EU (4). A partir de aquí nos centraremos en cinco becas del programa PEOPLE-FP7 son las siguientes:
1. CANIOC (Chemical Bonding and Aromaticity in Novel Inorganic and Organometallic Clusters). IP: Miquel Solà. Enlace (5) a la información detallada del proyecto dentro del marco FP7-PEOPLE. También se puede leer el siguiente Abstract de la ayuda.
"Clusters behave as a link between the atom and the bulk material. They exhibit characteristics of both forms of matter, depending on their size and their molecular and electronic structures. Such molecules can be potentially useful for technical applications as specific and very efficient catalysts, drugs, and other novel materials with as yet unimagined properties. As an example, the continued miniaturization of electronic devices is pushing towards the nano- and molecular scales. In this sense, silicon clusters can be very important in the future development of the electronic industry. Other clusters are expected to have relevant catalytic or magnetic properties. All-metal and semi-metal clusters have been recently discovered. The unusual stability of all these clusters comes from their aromatic character. Indeed, the aromaticity is a key property of these compounds since it explains their stability and reactivity. As compared to the classical aromatic organic molecules, that possess only ?-electron delocalization, the aromaticity in inorganic clusters is more complex. These compounds have ?- and ?- (or even ?-) electron delocalization, thus giving rise to the so-called multifold aromaticity. All-metal and semimetal aromatic clusters represent one of the ?new frontiers? of chemistry (the first of such clusters was discovered in 2001). It is expected that understanding the origin of aromaticity in these systems will help us to comprehend the factors that govern structural patterns and stability in solids. In addition, these novel materials are expected to have as-yet unimagined properties such as, for instance, nanodevices, intense non linear optical properties, high catalytic power and efficiency, and utility as possible drugs".
Fig 1. Clúster metálico.
"Enzymes are the most efficient, specific and selective catalysts known up to date. Despite the enzyme advantages, not all synthetic processes present a natural enzyme to catalyze and accelerate the reactions. Hence, the design of new stable enzymes for those processes where no biocatalyst is known represents a major challenge for protein engineering and a stringent test to understand how natural enzymes work. In addition to that, the ability of designing specific active enzymes is of great interest due to the potential applications in biotechnology, biomedicine and industrial processes. In this proposal, the design of three enzymes of biological/medical interest will be fulfilled. First, an enzyme to reverse the formation of Advanced Glycation End-Products (AGEs), mainly associated to diabetes-related disorders, but also to Alzheimer s disease will be designed. Second, the design of an enzyme presenting Glucose-6-Phosphate Dehydrogenase (G6PD) activity will be pursued. The latter might avoid the oxidative stress induced by many drugs in G6PD-deficient persons. Finally, the third objective of this proposal is the design of an enzyme with superoxide dismutase activity to avoid the oxidative stress produced in most of neurodegenerative diseases (i.e. Alzheimer s, Parkinson s, Huntington s disorders). All designs will be performed following the research methodology developed by the Prof. Houk group which was already successfully applied for the design of active Kemp elimination and retro-aldolase enzymes. However, new QM/MM-MD strategies and DFT functionals developed at the return host organization (IQC) will be introduced to improve some parts of the design process. The fellow researcher will have the chance to work on this pioneer project in a world leading research group and to transfer this knowledge to one of the best EU research institutes".
Fig 2. Proteína.
3. NewDFTfunct (Development of New Non-Empirical DFT Functionals). IP: Eduard Matito. Enlace (6) a la página web de la Comisión Europea (CORDIS) a la ayuda -dentro del programa PEOPLE-FP7 "Career Integration Grants"- otorgada al Eduard Matito. Ver también la entrada dedicada al Density Functional Theory (DFT) en este Blog.
"Nowadays the application of computational chemistry extends to the realm of bioinorganic, organic and nanotechnology molecules, whose size impedes the use of purely ab initio methods, leaving density functional theory (DFT) as the only recourse to model chemical reactions. The accuracy of DFT calculations depends critically on the quality of functionals used and, as a result, in the last years there has been a craving for new density functionals. Many functionals have been designed, often based on the parameterization of existing ones. While this research brings accurate functionals for very particular purposes, it does not pave the way for long-lasting all-purpose ones. A universal functional should be constructed from physical constraints or model systems, which cover a wide range of molecular situations. Harmonium, a model system alike to an ordinary atom, permits an easy tuning of electron correlation effects, thus being a formidable test bed for DFT methods. The researcher has designed an algorithm to calculate highly accurate energies and wavefunctions of few-electron harmonium systems, which are used to calibrate a large number of DFT functionals. From the benchmark calculations obtained from few-electron harmonium he will design a new version of Muller's functional driven by the amount of electron-correlation introduced in the system. He will also construct a non-empirical DFT functional by imposing appropriate physical constraints. Finally, in order to improve the performance of the functional a hybridized form of latter will be constructed. The designed DFT functionals will not be just an evolution of the current ones, but a new type. Thus, they could solve some of the critical problems of the current functionals. There are very few groups in Spain working in the development of new functionals. This project will pursue this goal employing a very genuine strategy, and holds the promise to provide relevant results for the development of DFT methods."4. QUANTUMBIOLOGY (DNA Replication and Biomolecular Recognition). IP: Jordi Poater. Enlace (7) a la página web de la Comisión Europea (CORDIS) a la ayuda -dentro del programa PEOPLE-FP7 "Career Reintegration Grants"- otorgada a Jordi Poater.
"DNA replication is at the core of life and strongly appeals to the imagination. It is also a textbook example of template directed synthesis, involving enzyme-assisted molecular recognition of incoming bases by the template strand. Yet, in spite of much effort, many fundamental questions about its mechanism are open. In this research line, using a quantumchemical approach, we aim at two main objectives:(1) understanding the electronic nature of molecular recognition in DNA base pairs, in artificial mimics thereof and in larger, macromolecular aggregates of related systems; (2) unravelling the mechanism of the highly accurate, enzyme-assisted DNA replication and, in particular, understanding the role of hydrogen bonding, steric factors and solvent effects in this multistep process. The two subprojects are intimately connected and reinforce each other. We wish to explore the possibilities of rationally designing monomers whose capability to undergo self-organization can be switched on or off chemically (by a third agent) or physically (by radiation). Potential applications are the controlled and selective formation of macromolecules, nanostructures and materials. Furthermore, a better knowledge and so tuning and control of the DNA replication process is envisaged. On the long term, we hope to contribute to the development in general of quantumchemical approaches to biologically relevant problems, i.e., quantumbiology. Our computations are mostly based on density functional theory (DFT) but also on high-level ab initio theory as well as molecular mechanics (MM). Extensive validation studies, by others and us, have shown that DFT is the method of choice, both in terms of efficiency and accuracy, for large biochemically relevant molecules that involve hydrogen bonding. Our approach furthermore involves the application and further development of hybrid QM/MM techniques for tackling realistic model systems of the template primer enzyme complex involved in replication."
Fig 3. Estructura del DNA .
5. WATERSPLIT (Modular Ligands for Water Splitting). IP: Julio Lloret. Enlace (8) a la página web de la Comisión Europea (CORDIS) a la ayuda -dentro del programa PEOPLE-FP7 "Career Reintegration Grants"- otorgada a Julio Lloret.
"This project aims at addressing several key issues in the highly importance and challenged topic of water splitting by solar energy, an alternative energy source. Additionally, the designed systems will provide a starting point explore further catalytic applications. Its originality and timeliness lies in the design and study of two highly modular families of ligands which will be use as platforms to get insights and key features to enlarge the reactivity, such as: the basic geometrical and electronic parameters, the modification of the second coordination sphere, presence of multi-metallic systems among others."
Fig 4. Water splitting en la Fotosíntesis.
Más información, relacionada con éstos y otros proyectos otorgados a la Universitat de Girona por el ERC, se puede encontrar en la página web oficial de la Researcher's Night 2011. También, en la página web de CORDIS podemos encontrar información detallada de las ayudas del ERC en el marco del programa FP7. Estos proyectos son gratificantes debido a la calidad y excelencia de jóvenes investigadores, que ha permitido el ERC poder otorgar (con una beca) a sus esfuerzos. Aunque , la investigación aplicada ha de ir acompañada de la básica; esto implica una mayor visión aplicada de nuestra producción básica científica. Además, de acompañar y financiar la investigación básica, hemos de mirar con prudencia la aplicación de nuestra investigación básica. La creación de Spin-off y Start-up pueden y han de ser opciones excelentes para la Universidad de Girona. Mediante, (1) la formación de estudiantes de Máster y doctorado enfocados a la aplicación de los resultados de la investigación básica y (2) capacitación de Doctores para la creación de Spin-off y Start-Up.
UPDATE: También hay otros proyectos dentro del programa PEOPLE-FP7 que han sido otorgados a la Universidad de Girona. Ver aquí para el caso del Institut de Quimica Computacional.
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