Objective
Atomic simulation of the proteins is one of the main tools in understanding the functions, interactions, and dynamics of these vitally important biomolecules and plays a pivotal role in numerous cutting-edge researches such as elucidating the pathways of diseases, drug discovery and so on. The limited accuracy of the classical force fields specially in approximating non-bonded interactions as well as in capturing kinetics of proteins has attracted attentions towards more advanced alternatives. MLP4ProSim aims to develop next-generation transferable all-atom machine-learned potentials (MLPs) for computer simulation of proteins. To assure the applicability of the developed potentials for more realistic and biologically relevant simulations, training of the MLPs is carried out using a critically assessed dataset containing both quantum-mechanically computed and experimentally determined reference data. Enabling transferability of the developed MLPs and their applicability for the simulation of different proteins without requiring demanding retraining processes will be addressed by considering training sets containing proteins with diverse shapes, functions, and sizes. The resulting MLPs, after being validated for reliability and transferability via extensive benchmark tests, will be implemented in LAMMPS as an extensively applied molecular dynamics simulation code to make it openly accessible to the community. The successful completion of the project objectives is expected to have significant impacts in a broad range of scientific and technological areas. In addition to the anticipated outstanding scientific impacts, this project encompasses comprehensive trainings planned for the experienced researcher Dr. Amin Alibakhshi in accordance with the objectives of the Horizon Europe Framework Programme. This training aims to equip him with the essential skills and innovative capabilities required to emerge as a future leader at the forefront of academic excellence.
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.
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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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HORIZON.1.2 - Marie Skłodowska-Curie Actions (MSCA)
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-TMA-MSCA-PF-EF - HORIZON TMA MSCA Postdoctoral Fellowships - European Fellowships
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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) HORIZON-MSCA-2023-PF-01
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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.
34136 Trieste
Italy
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.