Objective
Due to its fundamental regulatory role, molecular recognition has been extensively studied by both experiments and
simulations. During the last 30 years impressive technical advances allowed significant progress in understanding molecular
recognition mechanisms. However, the matter is far from settled and contradictory reports are still appearing in the literature.
Lately, I have been studying these processes using a combination of computational and experimental approaches in
different systems. Here I propose to study several representative model systems in great details, taking advantages of new force fields, DFT functionals and enhanced sampling algorithms recently emerged. These systems are small enough to allow the use of state-of-the-art simulation techniques; still they are sufficiently complex not only to mimic the behaviour of far larger systems but also to use apparently different mechanisms. Indeed, their molecular recognition needs complex conformational changes, the re-arrangement
of water molecules in the binding cavity, and an active role of the ligand in the binding/release mechanisms. The overarching
objective of my proposal is to learn the state-of-the-art enhanced sampling techniques developed at UCL and combine them
with QM/MM approaches to: i) understand how bio-molecular recognition works in both isoforms, ii) fully characterize the
thermodynamics and kinetic processes that govern them and iii) validate the computational approaches against high-quality
experimental data. If successful, the in-depth understanding of the molecular binding mechanism will shed light on an
intriguing and important biological system and provide a much needed benchmark to the computational community. This
challenging but feasible project will have a far reaching impact on a number of H2020 priority areas, including drug discovery
and bio-molecular engineering.
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 pharmacology and pharmacy drug discovery
- natural sciences physical sciences thermodynamics
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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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H2020-EU.1.3. - EXCELLENT SCIENCE - Marie Skłodowska-Curie Actions
MAIN PROGRAMME
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H2020-EU.1.3.2. - Nurturing excellence by means of cross-border and cross-sector mobility
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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.
MSCA-IF-EF-ST - Standard EF
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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) H2020-MSCA-IF-2017
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.
WC1E 6BT LONDON
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.