Lunds universitet, Naturvetenskapliga fakulteten, kemiska institutionen

Lund University was founded in 1666 and is repeatedly ranked among the world’s top universities. The University has around 47 000 students and more than 8 800 staff based in Lund, Helsingborg and Malmö. We are united in our efforts to understand, explain and improve our world and the human condition.

Lund University welcomes applicants with diverse backgrounds and experiences. We regard gender equality and diversity as a strength and an asset.

Work description

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.

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

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§.

Type of employment Temporary position
First day of employment 2019-09-01
Salary Monthly salary
Number of positions 1
Full-time equivalent 100
City Lund
County Skåne län
Country Sweden
Reference number PA2019/2174
Contact
  • Ulf Ryde, +46462224502
Union representative
  • OFR/ST:Fackförbundet ST:s kansli, 046-222 93 62
  • SACO:Saco-s-rådet vid Lunds universitet, 046-222 93 64
Published 13.Jun.2019
Last application date 04.Jul.2019 11:59 PM CEST

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