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Postdoc position in MD simulations at UCLouvain (No replies)
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At UCLouvain, we are looking for a highly motivated candidate with a PhD (physics, chemistry) to implement atomistic molecular dynamics simulations of energetic cluster impacts in supported biomolecules (description of the project hereafter). Experience in programming, MD simulation codes (in particular LAMMPS) and reactive potentials (reaxFF) is a prerequisite. The candidate will work with a dynamic team of experimentalists who are using large cluster ion beams to analyze, desorb and transfer biomolecules in vacuum (soft and reactive landing) in order to create novel supramolecular architectures. Collaboration with a UK-based analytical lab performing protein sequencing with SIMS is also envisioned.
“Desorption, sequencing and landing of (bio)molecules using large Ar cluster impacts
Beams of large cluster ions with a low translational energy per constituent atom – such as 10 keV Ar5000+ – exhibit excellent performance for large (bio)molecule desorption/ionization in analytical mass spectrometry and new promises for preparative MS (soft and reactive landing). Using cutting edge computational methods, this proposal aims at elucidating the mechanisms and predicting the different regimes of desorption, fragmentation and soft or reactive landing for organic and biological molecules, as a function of a series of parameters. Because of the large number of atoms involved, classical molecular dynamics (MD) is chosen for the simulations of (bio)molecule desorption, yet using a sophisticated reactive force-field (ReaxFF) that is also able to describe biomolecule secondary and tertiary structures. The molecules of interest are proteins of increasing molecular weight. These MD simulations will help us understand the experiments currently conducted in several laboratories including ours, and they will guide new experimental developments in preparative (our studies) and analytical mass spectrometries (coll. D. Scurr, Nottingham).”
Research environment: The candidate will integrate the Institute of Condensed Matter and Nanosciences of UCLouvain (https://uclouvain.be/en/research-institutes/imcn) and have access to its resources and equipment, in particular the high-performance computing platforms of CISM (https://uclouvain.be/en/research/cism) and CECI (http://www.ceci-hpc.be/). Locally, the candidate will integrate a team of 4 PhD students and two master students, all interested in cluster beam surface interactions, surface analysis and (nano)fabrication.
The funding is provided for 2 years (1 year renewable), starting as soon as possible. Candidates should send a detailed CV with a letter of motivation and contact for reference people to A. Delcorte ([email protected]), supervisor of the project.