A Ph.D. position (3ys.) in Computational Biophysics in the framework of the
IMPRS Multiscale Bio-systems
Project: Effect of Fluorination in Bioploymers
Description:
Have you ever heard of Teflon? You most probably have, Teflon is the stuff nothing sticks to. You likely also know that this is because polytetrafluoroethylene (i.e. Teflon) is full of fluorine, which makes it both hydrophobic and lipophobic.
Imagine now a biopolymer with lots of fluorine instead of hydrogen. Would anything stick to it? Would it stick to itself? And how does it behave in water, the natural environment of bio- polymers? Or in the vicinity of alkyl side chains typical of many biopolymers? What molecular scale interactions drive its behavior? What impact has fluorination on molecular recognition? Understanding the properties of fluorinated peptides, proteins and other biopolymers will enable us to rationally modulate them and thereby enhance their potential as pharmaceuticals, catalysts or biocompatible materials.
You will answer the above questions by molecular simulations of biopolymers and their fluorinated counterparts. Our approach is multiscale: you will start with small molecules and will build up efficient models to investigate biopolymers. For the smaller molecules you will perform highly accurate quantum mechanical calculations with state-of-the-art methods. These can be directly compared to measurements such as Raman spectra and results from infra red/resonant two photon ionization spectroscopy; internal consistency between experiment and simulation will lend confidence to the insight gained into these systems.
Methods:
electronic structure calculations; ab initio molecular dynamics simulations
For further details about the application process see:
https://imprs.mpikg.mpg.de/application
Contact:
Prof. Dr. Petra Imhof
Institute of Theoretical Physics
Freie Universität Berlin
Arnimallee 14
14195 Berlin
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