PhD Scholarship in Computational Chemistry

One 3-year PhD scholarship in computational chemistry and molecular modeling under the supervision of Assistant Professor Peter Fristrup is available from November 1st, 2009 in the Department of Chemistry, DTU.

The scholarship is financed by the Danish Council for Independent Research Council ¦ Technology and Production Sciences as part of the project Molecular Modelling of Enzymatic Reactions: A New Approach in Drug Design. The PhD project will focus on the development and application of new theoretical methods capable of describing chemical reactivity with increased efficiency. The new methods will be applied to predictions within the field of enzymatic catalysis.

Current state-of-the-art methods often rely on density functional theory (DFT), which has the required accuracy in many applications. However, at present date DFT is limited to a few hundred atoms, which severely limits its applicability. On the other hand, molecular mechanics (MM) is an extremely fast computational technique, which allows systems containing several million atoms. In the PhD project at hand different ways of combining QM and MM methods will be explored, such as QM/MM, reactive force-fields or transition state force-fields.

The successful candidates should have a master’s degree in chemistry, physics or biology and preferably also previous experience in molecular modeling. The education should ideally include theoretical chemistry, organic chemistry and physical chemistry.

Approval and Enrolment
The scholarships for the PhD degree are subject to academic approval, and the candidates will be enrolled in one of the general degree programmes of DTU. For information about the general requirements for enrolment and the general planning of the scholarship studies, please see the DTU PhD Guide.

Salary and appointment terms
The salary and appointment terms are consistent with the current rules for PhD students at DTU.

Further information
Further questions about the projects should be directed to Peter Fristrup, phone: (+45) 4525 2123. Read more about the research group at

We must have your online application by 30 September 2009. Please open the link “apply for this job online” and fill in the application form and attach your application and Curriculum Vitae. The application must also include documentation of a completed Masters Degree including grades. Candidates may apply prior to obtaining their Masters Degree, but cannot begin before having received it.

All interested candidates irrespective of age, gender, race, religion or ethnic background are encouraged to apply.