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Archiv-Übersicht     Angebot Nr. 12435

Angebotsdatum: 20. Oktober 2017
Art der Stelle: Doktorarbeit
Fachgebiet: Chemie > Theoretische Chemie
Titel des Themas: Molecular simulation study of the mechanisms behind protein halotolerance

Institut: Max Planck Institute of Colloids and Interfaces, Department of Theory and Bio-Systems
Adresse:
Frau Dr.
Am Mühlenberg 1 OT Golm
14476 Potsdam
Tel.:    Fax.:
Bundesland: Brandenburg
Homepage: http://www.mpikg.mpg.de/en/soft-matter-simulations
E-Mail Kontakt: mail

Beschreibung: 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.
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.
Methoden: Molecular dynamics simulations using classical models; ab initio calculations for parameterisation
Anfangsdatum: 20. Oktober 2017
Geschätzte Dauer: 36 months
Bezahlung: TVoD contract
Papers:
Sonstiges: 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.
Application: 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 ana.vilaverde@mpikg.mpg.de.

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