High-throughput drug screening
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- Created: Tuesday, 26 September 2017 09:08
- Last Updated: Tuesday, 26 September 2017 09:10
The group of Tristan Bereau uses truly high-throughput Martini simulations to screen thermodynamic properties of drug-membrane interactions. They establish linear relationships between partitioning coefficients and key features of the potential of mean force, allowing them to predict the structure of the insertion from bulk experimental measurements for more than 400 000 (!!) compounds. Details can be found here:
J. Chem. Phys. 147, 125101 (2017); http://dx.doi.org/10.1063/1.4987012
And ... Tristan is looking for new PhD students and postdocs to work on this topic, so send him an email if you are interested (This email address is being protected from spambots. You need JavaScript enabled to view it.)