TCMM Network - Open positions
- Post Doctoral Research Associate in Computational Molecular Physics
Department of Physics & Astronomy, The Open Univeristy
Fixed term contract, 18 months, starting on 1 October 2009
Salary: up to £31,513 p.a.
Deadline for applications: 22 May
Applications are invited for a postdoctoral position in the Dept of Physics & Astronomy at The Open University. This is an outstanding opportunity to be part of a team comprising researchers from The Open University, Queen's University Belfast, University College London and Daresbury Laboratory at the forefront of developing scientific software to best exploit high performance computing hardware and ensure "better HPC software for future science". The aim of this project is to develop a set of high-quality, atomic and molecular HPC codes to address newly-emerging areas like atto-second science and biological radiation damage phenomena.
The appointee will undertake the re-engineering of the UK polyatomic R-matrix suite using modern programming constructs, extended Fortran 95 and MPI. The overall curation of the codes will be handled by collaborators at Daresbury Laboratory with whom the PDRA is expected to maintain close contact. The suite will be re-designed to run on Linux workstations as well as massively parallel machines. The PDRA will also be involved in the testing, verification and validation of the suite.
Applicants should hold a PhD in Physics, Chemistry, Mathematics or a related area, and must have strong skills in software development using Fortran 95, preferably in a parallel environment. A background in Computational Chemistry or Molecular Physics is preferred.
For detailed information and how to apply go to www3.open.ac.uk/employment.
If you wish to discuss this post informally, please contact
Dr Jimena Gorfinkiel: j.gorfinkiel@open.ac.uk.
- Open PhD position in Theoretical Chemistry at Nancy-University, France
Involved teams:
- "Biocatalysis and Bioprocesses group", Laboratoire d'Ingénierie de Biomolécules (LIBio), INPL-ENSAIA, Nancy
- "Theoretical Chemistry and Biochemistry group", SRSMC, Université Henri Poincaré – CNRS, Nancy
Project:
Molecular modeling of the flavonoid acylation reaction catalyzed by lipases in non-aqueous media.
Lipases are efficient biocatalysts for the synthesis, through regioselective acylation, of new health ingredients incorporating phenolic compounds of vegetal origin, such as flavonoids, and lipids. However, the development and the engineering of these enzymes in non-aqueous media are rather tricky owing to the complexity of the interactions taking place between the lipase, the flavonoid and the solvent. The aim of this Thesis will be to carry out a theoretical study of the underlying processes using most advanced molecular modeling techniques in order to better understand both, the factors controlling the solubility of the flavonoids and the reactivity of lipases in non-aqueous media. The first part of the project will be devoted to the study of the interactions between the aglycon or glycosylated flavonoid and the organic or ionic solvent. On one hand, this will allow developing a convenient set of force field parameters for the flavonoid and the solvent. On the other hand, thermodynamic and other physicochemical properties will be obtained for the flavonoids in different solvents (solvation energies, solubility). The second part of the project will focus on the modeling of the flavonoid-lipase reaction looking to get deeper insights into activity and regioselectivity variations that have been experimentally observed as a function of the substrate structure, the enzyme and the solvent. The systems will be modeled using a combined QM/MM method, in which the substrate and the active site of the enzyme are described quantum mechanically while the rest of the enzyme and the solvent are represented by a classical force field. In fine, this investigation is intended to provide an efficient computational strategy for the design in silico of lipases and reaction media leading to new lipophilic flavonoids.
Requirements, further information:
- The candidate must hold a Master degree in Theoretical or Physical Chemistry from an European Country.
- The Thesis project will be developed in strong collaboration with experimentalists.
- The project will be supported by a French Ministry Scholarship (Ministerial Allocation - Doctoral School RP2E)
- Nancy is in north-eastern France, at 150 km from Strasbourg and 100 km from Luxemburg. It is a town of art and history, with a protected historic centre. It was the historical capital of the Lorraine region and one of the main centres of ‘Art Nouveau’ in the 19th century.
To know more about Nancy, click here: http://www.ot-nancy.fr/uk/centre_historique/index.php <http://www.ot-nancy.fr/uk/centre_historique/index.php>
Contact:
Manuel F. Ruiz-Lopez
Equipe de Chimie et Biochimie Théoriques
SRSMC, Nancy-University
BP 239, 54506 Vandoeuvre-les-Nancy, France
Tél 33 - 3 83 68 43 78
Manuel.Ruiz@cbt.uhp-nancy.fr
© European Master in Theoretical Chemistry and Computational Modelling