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

[Image: see text] 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,...

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Autores principales: Mazzeo, Patrizia, Hashem, Shaima, Lipparini, Filippo, Cupellini, Lorenzo, Mennucci, Benedetta
Formato: Online Artículo Texto
Lenguaje:English
Publicado: American Chemical Society 2023
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9923743/
https://www.ncbi.nlm.nih.gov/pubmed/36716231
http://dx.doi.org/10.1021/acs.jpclett.2c03797
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author Mazzeo, Patrizia
Hashem, Shaima
Lipparini, Filippo
Cupellini, Lorenzo
Mennucci, Benedetta
author_facet Mazzeo, Patrizia
Hashem, Shaima
Lipparini, Filippo
Cupellini, Lorenzo
Mennucci, Benedetta
author_sort Mazzeo, Patrizia
collection PubMed
description [Image: see text] 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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spelling pubmed-99237432023-02-14 Fast Method for Excited-State Dynamics in Complex Systems and Its Application to the Photoactivation of a Blue Light Using Flavin Photoreceptor Mazzeo, Patrizia Hashem, Shaima Lipparini, Filippo Cupellini, Lorenzo Mennucci, Benedetta J Phys Chem Lett [Image: see text] 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. American Chemical Society 2023-01-30 /pmc/articles/PMC9923743/ /pubmed/36716231 http://dx.doi.org/10.1021/acs.jpclett.2c03797 Text en © 2023 The Authors. Published by American Chemical Society https://creativecommons.org/licenses/by/4.0/Permits the broadest form of re-use including for commercial purposes, provided that author attribution and integrity are maintained (https://creativecommons.org/licenses/by/4.0/).
spellingShingle Mazzeo, Patrizia
Hashem, Shaima
Lipparini, Filippo
Cupellini, Lorenzo
Mennucci, Benedetta
Fast Method for Excited-State Dynamics in Complex Systems and Its Application to the Photoactivation of a Blue Light Using Flavin Photoreceptor
title Fast Method for Excited-State Dynamics in Complex Systems and Its Application to the Photoactivation of a Blue Light Using Flavin Photoreceptor
title_full Fast Method for Excited-State Dynamics in Complex Systems and Its Application to the Photoactivation of a Blue Light Using Flavin Photoreceptor
title_fullStr Fast Method for Excited-State Dynamics in Complex Systems and Its Application to the Photoactivation of a Blue Light Using Flavin Photoreceptor
title_full_unstemmed Fast Method for Excited-State Dynamics in Complex Systems and Its Application to the Photoactivation of a Blue Light Using Flavin Photoreceptor
title_short Fast Method for Excited-State Dynamics in Complex Systems and Its Application to the Photoactivation of a Blue Light Using Flavin Photoreceptor
title_sort fast method for excited-state dynamics in complex systems and its application to the photoactivation of a blue light using flavin photoreceptor
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9923743/
https://www.ncbi.nlm.nih.gov/pubmed/36716231
http://dx.doi.org/10.1021/acs.jpclett.2c03797
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