Doctoral student in theoretical chemistry - Hiring in process/Finished, not possible to apply

Work description

The student will develop methods to interpret and improve structures from X-ray and neutron crystallography with theoretical calculations (quantum chemistry and molecular dynamics). The student will investigate whether crystal structures can be improved by using positions of water molecules and hydrogen atoms from molecular dynamics simulations. The student will also develop methods to automatically deduce the ideal local geometry in crystal structures, e.g. the location of deuterons in neutron structures or water molecules in crystal structures. Moreover, the student will develop methods to automatically refine large sets of protein–ligand structures with combined quantum mechanical and X-ray methods (quantum refinement) in order to evaluate how sensitive the resulting structure is to the force field, which normally is employed to supplement the experimental raw data. The student will also try to improve scattering factors for proteins by the use of quantum mechanical calculations. Finally, the student will employ quantum refinement to study some structures of interesting metalloenzymes, e.g. nitrogenase, to deduce the mechanism of these enzymes. The student will not perform the experimental crystallography work.

Qualifications

MSc or civil engineer or an equivalent education in chemistry, physics, bioinformatics or similar. Practical experience of theoretical chemistry methods (quantum chemistry, molecular dynamics, free energy perturbations, etc.) and practical experience with crystallography  are qualifying, as are programming skills, and courses in quantum mechanics, statistical mechanics, physical chemistry, mathematics, and crystallography.

Eligibility
Students with basic eligibility for third-cycle studies are those who- have completed a second-cycle degree- have completed courses of at least 240 credits, of which at least 60 credits are from second-cycle courses, or- have acquired largely equivalent knowledge in some other way, in Sweden or abroad.

The employment of doctoral students is regulated in the Swedish Code of Statues 1998: 80. Only those who are or have been admitted to PhD-studies may be appointed to doctoral studentships. When an appointment to a doctoral studentship is made, the ability of the student to benefit from PhD-studies shall primarily be taken into account. In addition to devoting themselves to their studies, those appointed to doctoral studentships may be required to work with educational tasks, research and administration, in accordance with specific regulations in the ordinance.

Type of employment
Limit of tenure, four years according to HF 5 kap 7§.