Objective
Molecular Dynamics Simulations (MD) are widely used in molecular and structural biology and drug discovery to study the structure, properties and dynamics of small and macromolecules. The size of the simulated systems (up to a billion atoms) and the length of the simulations (from microseconds in 2010 to milliseconds in 2021 in million atom scenes) have dramatically increased following the recent advances in computing hardware (GPU clusters) and storage. Additionally, with the recent advances in Cryo Electron Microscopy and the arising of AlphaFold many new models of macromolecular structures and complexes are now available for molecular simulation.
Due to their more and more extreme size, the storage, analysis and visualization of the resulting data is becoming problematic: 1. Technically for a usable and efficient processing of the data and 2. Environmentally in terms of storage, bandwith and power comsumption.
Within the ERC ViDOCK project, we created a highly usable, free and open-source high-performance molecular visualization software called VTX. VTX is optimized to handle the biggest molecular structures and trajectories notably by including cutting-edge molecular graphics with a high performance graphics engine coupled with a video game based minimalistic task-oriented GUI to maximize its usability.
The goal of the VTX-HPC project is to improve the performance, usability and sustainability of VTX for the visualization of the High Performance Computing Molecular Dynamics Simulations big data by developing and implementing 1. a highly compact molecular structure and trajectories file format optimized for streaming for increased performances and reduced environmental load. 2. a meshless version of the widely used Solvent Excluded Surface representation for scalability purposes and real-time ray tracing in the rendering engines and 3. Adapted manipulation and controls for the generation of illustrations and movies of massive dynamic molecular scenes.
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.
- natural sciences computer and information sciences software
- natural sciences physical sciences optics microscopy
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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.
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HORIZON.1.1 - European Research Council (ERC)
MAIN PROGRAMME
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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.
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.
HORIZON-ERC-POC - HORIZON ERC Proof of Concept Grants
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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.
(opens in new window) ERC-2022-POC1
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Net EU financial contribution. The sum of money that the participant receives, deducted by the EU contribution to its linked third party. It considers the distribution of the EU financial contribution between direct beneficiaries of the project and other types of participants, like third-party participants.
75141 Paris
France
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.