Multiscale investigation of the structural basis for photoacclimation in the cryptophyte alga PC577 and PE545 antenna complexes

- In this study, we investigate the structural basis for this mechanism using multiscale computational methods.[3] We report classical molecular dynamics simulations for PC577 and PE545 and their single b subunits for the native complexes as well as several variants with mutated pigments;
- The trajectories were then used to start multiple DFT-based BOMD simulations, later processed to estimate the bilin transition energies and electronic couplings using polarizable QM/MM calculations;
- Our results allow to discuss the identity of the pigments responsible for photoacclimation in cryptophytes.