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
; 14(5): 1222-1229, 2023 Feb 09.
Article
em En
| MEDLINE
| ID: mdl-36716231
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.
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1
Base de dados:
MEDLINE
Assunto principal:
Proteínas de Bactérias
/
Flavoproteínas
Idioma:
En
Ano de publicação:
2023
Tipo de documento:
Article