PhD Scholarship in Theoretical Chemistry at Lund University

Applicants are invited to apply for a PhD position in environmental sciences at Lund University. The funds for this fellowship are available for four years. Applications should be sent before July 04, 2019.

The Faculty of Science conducts research and education within Biology, Astronomy, Physics, Geosciences, Chemistry, Mathematics and Environmental Sciences. The Faculty is organized into nine departments, gathered in the northern campus area. The Faculty has approximately 1500 students, 330 PhD students and 700 employees.

The student will apply and develop methods to estimate the binding affinity of small molecules (e.g. drug candidates) to biomacromolecules. The focus will be on free-energy perturbation and various approaches to improve binding-affinity estimates with quantum mechanical (QM) calculations, based on both minimised structures and on simulations. This will involve molecular-dynamics simulations at both the molecular mechanics (MM) and combined QM and MM (QM/MM) levels. The student may also work with docking and scoring, molecular mechanics combined with Poisson-Boltzmann and surface area solvation (MM/PBSA) calculations, as well as machine-learning techniques to improve MM force fields or semiempirical QM calculations. In addition, the student may work on the interpretation of experimental measurements, e.g. NMR chemical shifts or entropies from NMR relaxation data. This will involve the extension of empirical techniques to estimate NMR chemical shift. We will test our methods and approaches on several different test systems, both proteins and host-guest systems, often in blind-test competitions.

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.) are qualifying, as are programming skills and courses in quantum mechanics, statistical mechanics, physical chemistry and mathematics.


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.

Deadline: July 04, 2019
Apply Link:

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