A 3-year PhD scholarship is available in organic chemistry and molecular modeling under the supervision of Associate Professors Peter Fristrup and Christian A. Olsen at the Department of Chemistry, DTU.
The position is co-sponsored by the Lundbeck Foundation and the Department of Chemistry, and is available from January 1, 2014.
Responsibilities and tasks
The PhD project will have a strong foundation in molecular modeling, but will also require a significant portion of practical laboratory work to validate computational results through synthesis of substrates and in vitro enzymology. Focus will be on a family of regulatory enzymes known as the class-III histone deacetylases (HDACs) also known as the sirtuins (SIRT1–7). Groundbreaking results published within the last year and a half have caused a paradigm shift in the profound understanding of these enzymes, and the present project will thus investigate these new developments through computation, chemical synthesis, and enzyme kinetic.
The computational study will comprise homology modeling, long molecular dynamics (MD) simulations, and comprehensive docking using known sirtuin inhibitors and substrates. With validated solution structures at hand, quantum mechanical/molecular mechanics (QM/MM) will be applied to investigate the reaction pathways for a series of acylated lysine substrates, which may have physiological relevance. Based on the collective QSAR information obtained from the modeling studies, we will then design, synthesize, and screen a focused collection of peptide substrates.
PhD Scholarship in Organic chemistry and Molecular Modeling
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2013-11-13, 00:00
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2025-09-29, 17:01
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Maria Dumitru
