Objective
"Computational chemistry is playing an increasingly important role for research in the pharmaceutical industry, oils & plastic, and materials development. Simulation and high-throughput screening can be orders of magnitude cheaper than experiments in the early stages of drug design. The ERC project preceding this application has developed several new techniques that make it orders-of-magnitude more efficient to calculate free energies from simulations rather than approximate docking screening. We have already had great academic success, but the requirement of large computer clusters or access to the Folding@Home network makes it difficult to implement in industry.
To address this, we have developed a new framework for peer-to-peer distributed computing combined with Markov state models (called “Copernicus”) to be presented at Supercomputing’11. Copernicus completely removes the need to deal with single simulations, and allows users to specify workflows - directly on their laptop - in terms of free energy calculations or sampling of complex processes such as protein folding. Workflows are transparently uploaded to a server and split into distributed calculation workunits (e.g. in a company), computer clusters, but also cloud computing to deal with peaks in usage. The results are again transparently moved to the user’s machine.
This provides a clear competitive advantage in terms of efficiency, and it removes all investment and support costs related to high-performance computing. This is of course not limited to molecular simulation, and in addition to the pharmaceutical track we want to investigate usage in the financial industry. We have just submitted a patent application for the dynamic data flow network that makes the peer-to-peer usage possible, but we would need a programmer to turn the research-level code into a working proof-of-concept for high-throughput screening applications in the pharmaceutical industry and another person to work on business development."
Fields of science (EuroSciVoc)
CORDIS classifies projects with EuroSciVoc, a multilingual taxonomy of fields of science, through a semi-automatic process based on NLP techniques. See: The European Science Vocabulary.
CORDIS classifies projects with EuroSciVoc, a multilingual taxonomy of fields of science, through a semi-automatic process based on NLP techniques. See: The European Science Vocabulary.
- medical and health sciences basic medicine medicinal chemistry
- natural sciences biological sciences biochemistry biomolecules proteins protein folding
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Programme(s)
Multi-annual funding programmes that define the EU’s priorities for research and innovation.
Multi-annual funding programmes that define the EU’s priorities for research and innovation.
Topic(s)
Calls for proposals are divided into topics. A topic defines a specific subject or area for which applicants can submit proposals. The description of a topic comprises its specific scope and the expected impact of the funded project.
Calls for proposals are divided into topics. A topic defines a specific subject or area for which applicants can submit proposals. The description of a topic comprises its specific scope and the expected impact of the funded project.
Call for proposal
Procedure for inviting applicants to submit project proposals, with the aim of receiving EU funding.
Procedure for inviting applicants to submit project proposals, with the aim of receiving EU funding.
ERC-2011-PoC
See other projects for this call
Funding Scheme
Funding scheme (or “Type of Action”) inside a programme with common features. It specifies: the scope of what is funded; the reimbursement rate; specific evaluation criteria to qualify for funding; and the use of simplified forms of costs like lump sums.
Funding scheme (or “Type of Action”) inside a programme with common features. It specifies: the scope of what is funded; the reimbursement rate; specific evaluation criteria to qualify for funding; and the use of simplified forms of costs like lump sums.
Host institution
111 45 STOCKHOLM
Sweden
The total costs incurred by this organisation to participate in the project, including direct and indirect costs. This amount is a subset of the overall project budget.