Enhanced sampling simulations and potentials in excited states
Study of the efficiency of intelligent macromolecules capable of specific orientation during irradiation with polarized light, which induces molecular rotations in main or side chains. Once oriented in a helical way, these macromolecules are able to efficiently separate enantiomeric drugs and emit (3D) light into the visible spectrum for use in medical diagnostics. These studies are carried out in collaboration with Prof. Tamaki Nakano, Hokkaido University.
The simulation workflows based on FEP/Hamiltonia replica exchange/Parallel bias metadynamics was developed in collaboration with Prof. Max Bonomi, Institut Pasteur CNRS. More details can be found here