Project description
Crossing the speed barrier to study sub-nanosecond photoprocesses in DNA
The goal of the EU-funded SubNano project is to achieve a much higher speed of the dynamics simulation of photoexcited molecules to enable studies of sub-nanosecond (sub-ns) events. The sub-ns methodology will be employed to investigate the long-timescale nonadiabatic dynamics of photoinduced processes in nucleic acids, including DNA photo stabilisation via excitonic processes, fluorescent markers and transient anion formation in DNA repair. The researchers will extend nonadiabatic dynamics simulations into the new timescale using adaptive diabatic machine learning algorithms as well as a zero-point-corrected and vibronically corrected mixed quantum–classical method. The extension of the theoretical investigations of photodynamical processes into the sub-ns regime will finally become a reality.
Objective
My goal in the SubNano project is to massively speed up the dynamics simulation of photoexcited molecules to allow addressing sub-nanosecond phenomena (that is, one thousand times above the current limits).
The sub-ns methodology will be employed to investigate the long timescale nonadiabatic dynamics of photoinduced processes in nucleic acids, including DNA photostabilization via excitonic processes, biological fluorescent markers, and transient anion formation in DNA repair.
To fulfill these goals, I will develop and implement a series of methods to extend nonadiabatic dynamics simulations into the new timescale, mainly based on a novel adaptive diabatic machine learning algorithm and a novel zero-point-corrected and vibronically-corrected mixed quantum-classical method.
The sub-ns methodology will be constrained to be general (any kind or size of molecule), black-box (minimum user intervention), modular (adaptable to any electronic structure theory), on-the-fly (no need of precomputed potential energy surfaces), and local (independent-trajectories).
It will be implemented into the Newton-X software platform, which I have been the main designer and developer. It will also be made available for all academic community through new releases of Newton-X.
For the last 25 years, theoretical investigations of photodynamical processes have been restricted to the ultrafast (picosecond) regime, selectively choosing problems in this domain. The extension into the sub-ns regime is finally feasible thanks to a large algorithmic infrastructure I have built over the last 13 years, paving the grounds to develop a new research area, atomistic nonadiabatic dynamics on the long timescale.
The success of the SubNano project will have an enormous impact on the research field, allowing to investigate outstanding interdisciplinary phenomena in chemistry, biology, and technology, which have been neglected due to a lack of methods.
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 biological sciences genetics DNA
- natural sciences chemical sciences physical chemistry photochemistry
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Keywords
Project’s keywords as indicated by the project coordinator. Not to be confused with the EuroSciVoc taxonomy (Fields of science)
Project’s keywords as indicated by the project coordinator. Not to be confused with the EuroSciVoc taxonomy (Fields of science)
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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H2020-EU.1.1. - EXCELLENT SCIENCE - European Research Council (ERC)
MAIN PROGRAMME
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Topic(s)
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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.
ERC-ADG - Advanced Grant
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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-2018-ADG
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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.
13284 Marseille
France
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