EUROSIM · European molecular simulations training program

Final Activity Report Summary - EUROSIM (European molecular simulations training program)

The EUROSIM early stage training (EST) programme in molecular simulation was hosted by six different European partners from Germany, France, the Netherlands and the United Kingdom. Computer based modelling fundamentally transforms large fields of human endeavour, stretching from industrial manufacturing to medical science. The increase in computer power makes it possible to simulate, at the molecular level, systems that range from inorganic materials to complex biological systems, making molecular simulations an integral part of modern (bio)material science. EUROSIM was set up by a consortium linked to the Centre Européen de Calcul Atomique et Moléculaire (CECAM) to train young researchers to become the next generation of leading scientists in the area of molecular simulations. The field had expanded to such an extent that no single host had the necessary expertise to cover all aspects of molecular simulations. The EUROSIM network aimed at educating leading experts in molecular simulation methodologies that did not only have the depth of knowledge in one or two specialised areas, but were also able to work optimally in a multidisciplinary environment. As a consequence, the research projects of the EUROSIM PhD fellows covered a wide range of topics in (bio)material sciences, such as realistic modelling of chemical processes in solution, redox properties of organo-metallic complexes, structure of carbon particles in extreme conditions, computational characterisation of enzyme catalytic function, molecular basis of signal transduction by proteins, protein adsorption, dynamics of entangled polymer liquids, self-assembly of block copolymers in solution, mesophases and charge transport of organic molecules and, finally adsorption and diffusion of guest molecules in metal organic frameworks and zeolites. PhD fellows had the possibility of training and exchange visits to other EUROSIM nodes or related groups. Similarly the project provided short-term researcher positions for PhD level students. The research projects were carefully selected to address several key computational issues in (bio)material sciences, such as coarse graining, hierarchical approaches and novel algorithms. The research training was complemented by a scientific training through CECAM tutorials and local complementary skills training.

Data: CORDIS, © European Union