PhD position: Molecular simulation study of the mechanisms behind protein halotolerance

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Job Offer from August 28, 2018

Project description
Halophilic microorganisms have the unusual ability to thrive in conditions that would kill most other organisms: they live in salterns with NaCl concentrations as high as 4 M.  To prevent high osmotic pressures that would rupture them, many halophiles accumulate KCl in they cytoplasm also up to molar concentrations.  Halophilic proteins, with their extraordinary ability to remain functional at high salt concentrations: they are indispensable for devices that can function in sea water, enabling, e.g., hydrogen production using dehydrogenases, or carbon capturing using carbonic anhydrases, without straining fresh water resources.

Halophilic protein (red) with negative residues in dark blue, in 3 M NaCl

Harnessing the potential of halophilic proteins requires that we understand the molecular mechanisms behind halophilicity: understanding these mechanisms is the topic of this proposal.  The ability of proteins to remain functional at high salt concentrations correlates with their high content in negatively charged amino acids, and low content in amino acids with large hydrophobic groups. This proposal focuses on the least understood and most controversial aspect – the role of the negatively charged amino acids – which will be investigated using molecular dynamics simulations and atomistic models.  We will take advantage of recent algorithmic and hardware advances to perform microsecond long simulations and to adequately sample the folded and the unfolded protein ensembles.

Required background
Strong knowledge of chemical physics, physical chemistry, prior experience with static ab initio calculations and molecular dynamics simulations using classical, atomistic models.  Knowledge of statistical mechanics is an advantage.

Please send a short (<1 page) letter of motivation, a CV including contact details of referees and a copy of University and MSc. transcripts in a single pdf file to

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