In his MSc thesis project, Panu will develop a pipeline to predict low-energy conformations of macrocycles and to calculate their permeation coefficients through biomembranes. Our goal is to combine the xtb-based conformational sampling and permeability calculations based on biased molecular dynamics simulations into an easy-to-use workflow. The work is funded by the Väisälä project grant that the group received from The Finnish Academy of Science and Letters.
Welcome to the team Panu!