Objective
Asymmetric catalytic hydrogenation is a reaction of great interest in total organic synthesis and with valuable applications in the pharmaceutical industry. This project will apply and extend recent developments in the state-of-the art for reactive force fields and reactive molecular dynamics (MD) to the simulation of iridium-catalyzed asymmetric hydrogenation reactions recently developed by Pfaltz and co-workers at Basel.
The initial step will be the parameterization of the ReaxFF force field for iridium, based on a library of DFT structures and energies for a variety of conformations and transition structures, based on Pfaltz's asymmetric hydrogenation phosphinooxazoline (PHOX) catalysts. Once the force field is ready, it will be used for running extensive conformational searches using Monte Carlo and molecular dynamics methods, for a variety of ligands and substrates; the most promising structures will be refined using more accurate DFT methods. This will be followed by reactive MD simulations of the react ion process itself, with inclusion of solvent effects. The result will be a detailed understanding of the reaction mechanism, and will ultimately facilitate the screening of new ligands and substrates for the hydrogenation reaction.
The project will involve a close collaboration with Prof. Pfaltz, who will provide additional experimental data for calibrating and testing the methods, and who can test our predictions.
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 physical sciences quantum physics
- natural sciences chemical sciences inorganic chemistry organometallic chemistry
- natural sciences chemical sciences inorganic chemistry transition metals
- natural sciences chemical sciences catalysis
- natural sciences mathematics applied mathematics mathematical model
You need to log in or register to use this function
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.
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.
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.
FP6-2005-MOBILITY-7
See other projects for this call
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.
IIF - Marie Curie actions-Incoming International Fellowships
Coordinator
BASEL
Switzerland
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.