Parametrisation of an all-atom force field with non-natural amino acids. The laboratory has significant expertise in the development of empirical force fields predicting mutational changes in the free energy of folding or binding of proteins. The aim of the current project is to extend the capabilities of the force field towards non-natural amino acids. This work involves obtaining good estimates of atomic parameters such as volumes, charges, hydrophobicity and compound properties such as backbone and sidechain entropy, from datamining and first principle simulations.

You will need a good understanding of the physicochemistry of organic compounds and their interaction with proteins. The candidate
will have a strong background in computational chemistry or structural bioinformatics and experience with c++ programming will be considered a serious plus.

For more information contact Prof. Joost Schymkowitz (joost.schymkowitz[ at ]vub.ac.be)