Speaker
Mr
Thilo Duve
(FIAS)
Description
Molecular photoswitches are light-responsive compounds that undergo reversible conformational changes upon irradiation. We present Martini 3 coarse-grained models for seven photoswitches, parameterized using semi-empirical reference data and experimental water–octanol partitioning. These models enable the development of digital twins for light-controlled biological systems including membrane modulation, peptide conformational control, and ion channel regulation to study photopharmacology at system sizes and time scales inaccessible to atomistic simulations.