Project description
A quantum perspective on molecular asymmetry
Life on Earth is built almost exclusively from molecules that exist in only one mirror-image form, a phenomenon known as homochirality. Why this asymmetry arose remains one of the deepest unsolved questions in science, with profound implications for understanding the origins of life. A promising hypothesis links this to the spin properties of electrons in chiral molecules. With the support of the Marie Skłodowska-Curie Actions programme, the RelCISS project aims to investigate the quantum mechanical basis of this process by developing advanced computational methods that combine relativistic electronic structure theory with molecular dynamics simulations. These tools will model how molecular geometry and electron spin interact, providing the first mechanistic explanation for the emergence of biological homochirality.
Objective
The origin of biological homochirality remains one of the most enduring open questions in science. The Sasselov group recently proposed a hypothesis based on the enantioselective crystallization of RNA precursors on magnetite surfaces, achieving chiral resolution in laboratory experiments. While these results provide compelling evidence, the underlying mechanism remains unknown. Sasselov suggested that the process is driven by chiral-induced spin selectivity (CISS), which refers to the ability of chiral molecules to spin-polarize transmitted electrons according to the molecular handedness. CISS requires three elements: molecular chirality, electron spin, and an interaction mechanism linking the two. An immediate candidate for mediating such interaction is spin-orbit coupling (SOC), a relativistic effect in which the electron spin interacts with the magnetic induction generated by its motion relative to the nuclei. However, state-of-the-art quantum chemistry methods fail to capture the interplay between molecular chirality and spin, and preliminary simulations based on electron dynamics in a static nuclear frame have been unsuccessful. This reflects both the limitations of current SOC treatments and the neglect of electron–nuclear angular momentum transfer in the Born–Oppenheimer approximation. To overcome these shortcomings, this project will combine relativistic electronic structure theory with non-adiabatic molecular dynamics. Specifically, we will develop GPU-accelerated relativistic electronic structure methods that are efficient enough for use in non-adiabatic simulations yet sufficiently accurate to capture CISS. These tools will be integrated with first-principles non-adiabatic dynamics codes to simulate the enantioselective crystallization, as proposed by the Sasselov group.
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.
This project's classification has been human-validated.
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.
This project's classification has been human-validated.
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.
-
HORIZON.1.2 - Marie Skłodowska-Curie Actions (MSCA)
MAIN PROGRAMME
See all projects funded under this programme
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-TMA-MSCA-PF-EF - HORIZON TMA MSCA Postdoctoral Fellowships - European Fellowships
See all projects funded under this funding scheme
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) HORIZON-MSCA-2025-PF
See all projects funded under this callCoordinator
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.
B15 2TT Birmingham
United Kingdom
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.