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Reference : UMR6230-ADELAU-003
Workplace : NANTES
Date of publication : Thursday, November 28, 2019
Type of Contract : FTC Scientist
Contract Period : 10 months
Expected date of employment : 13 January 2020
Proportion of work : Full time
Remuneration : 2 643€ to 3 047€ as gross salary
Desired level of education : PhD
Experience required : 1 to 4 years
The effective Fragment Potential (EFP) is a non-empirical force field that was first implemented
to describe solvent effects including not only Coulombic and polarization terms but also dispersion and
exchange/repulsion contributions between non-covalent fragments. In a solvated system, each fragment is
non-flexible (independent of the inner geometry change of the fragment) and contains a set of parameters
that can be computed by preliminary QM computations. The method has been extended to macromolecule
(J. Phys. Chem. B 2016, 120, 6562−6574) in which each amino acid is split into one or two fragments.
The applicant will employ the newly developed macromolecular EFP (mEFP) in order to optimize the
fragmentation scheme of small proteins into different fragments and rationalize their interactions with a
peptide using the Q-Chem software.
The candidate will develop tools to fragment macromolecules into various schemes to refine the treatment of the covalent bond between fragments. Compute the set of parameters with QM calculations and compute properties of interest of the molecular system. Comparison with QM methods or with other MM approaches will be carried out to test and validate the process.
The applicant should have a PhD in theoretical chemistry or molecular modeling obtained in 2018 or 2019. Proven experiences in computational chemistry and molecular simulation techniques are prerequisites, whereas experience in scientific computing and programming are valuable
assets (e.g., with python, perl and C++). The candidate should be motivated to work on the development
of polarizable force field, should show initiative, have the ability to work independently and possess good
oral and written communication skills.
The CEISAM Laboratory is an interdisciplinary Lab located in the beautiful city of Nantes (West of France). The Lab is well-recognised in several fields such as organic, anatical and theoretical chemistry. The applicant will be woring in the Modelling and Spectroscopy group of the Lab and more particularly in the group of Adèle Laurent. Her favourite topics are: modeling biological systems with multi-scaling approaches.
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