Congratulations to our PhD student Patrizia Mazzeo for her publication entitled "Fast Method for Excited-State Dynamics in Complex Systems and Its Application to the Photoactivation of a Blue Light Using Flavin Photoreceptor". The excited-state dynamics of molecules embedded in complex (bio)matrices is still a challenging goal for quantum chemical models. Hybrid QM/MM models have proven to be an effective strategy, but an optimal combination of accuracy and computational cost still has to be found.
Here, the authors present a method which combines the accuracy of a polarizable embedding QM/MM approach with the computational efficiency of an excited-state selfconsistent field method. The newly implemented method is applied to the photoactivation of the blue-light-using flavin (BLUF) domain of the AppA protein. They show that the proton-coupled electron transfer (PCET) process suggested for other BLUF proteins is still valid also for AppA.
The work is available at the following link: https://doi.org/10.1021/acs.jpclett.2c03797
