Fast Method for Excited-State Dynamics in Complex Systems and Its Application to the Photoactivation of a Blue Light Using Flavin Photoreceptor

J Phys Chem Lett. 2023 Feb 9;14(5):1222-1229. doi: 10.1021/acs.jpclett.2c03797. Epub 2023 Jan 30.

Abstract

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, we present a method which combines the accuracy of a polarizable embedding QM/MM approach with the computational efficiency of an excited-state self-consistent field method. The newly implemented method is applied to the photoactivation of the blue-light-using flavin (BLUF) domain of the AppA protein. We show that the proton-coupled electron transfer (PCET) process suggested for other BLUF proteins is still valid also for AppA.

MeSH terms

  • Bacterial Proteins* / chemistry
  • Electron Transport
  • Flavins / chemistry
  • Flavoproteins* / chemistry
  • Light

Substances

  • Bacterial Proteins
  • Flavoproteins
  • Flavins