Summary
The aim of the proposed programme is to initiate a concerted European effort to develop those computational tools that can be used to obtain a better molecular understanding of the emergence of mesoscopic structure and dynamics in biological systems (molecular systems biology) and in man-made nano-structured materials.
In order to establish the link between molecular properties on the one hand and mesoscopic materials properties on the other, one must use an integrated approach that seamlessly integrates quantum calculations, molecular simulations and mesoscopic modelling techniques. To achieve this, we must translate the recent advances in computational methodology into practical tools that allow us to construct detailed models of biological systems and nano-structured materials. For these systems, numerical simulations are expected to be of crucial importance because they will allow us to gain 'microscopic' insights that cannot be obtained experimentally. A concerted research effort will be required because conventional molecular modelling techniques, whilst adequate to model simple molecular systems or very small numbers of biomolecules, cannot access the length and time scales relevant for mesoscopic structure and dynamics. To focus our research effort, we aim to concentrate on a small number of relevant and representative problems. For these problems we will:
- Identify the limitations of the current techniques
- Identify the focus of novel simulation techniques
- Identify those static and dynamics properties that allow for experimental validation of the computational approach
- Improve the power of computational techniques
The success of this proposal crucially depends not only on collaborations of those simulation groups in which these novel techniques have been developed with those working in these areas, but also on collaborations between those developing techniques in different domains.
The trend of applying such advanced simulation techniques to these type of systems is clearly visible in leading groups in the US and Japan. Since Europe has a leading role in the development of molecular simulation techniques, the proposed ESF-program could translate this strong position in technique development into a strategic advantage in the areas of molecular systems biology and nano-materials science.
Scientific Proposal click here
Duration
From May 2006 to December 2011
