Journal
JOURNAL OF PHYSICAL CHEMISTRY B
Volume 125, Issue 12, Pages 3066-3079Publisher
AMER CHEMICAL SOC
DOI: 10.1021/acs.jpcb.0c10656
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Funding
- European Union's Horizon 2020 research and innovation programme under the Marie Sklodowska-Curie Grant [835776]
- Deutsche Forschungsgemeinschaft [MA 4972/2-1, NE 912/3-1]
- Marie Curie Actions (MSCA) [835776] Funding Source: Marie Curie Actions (MSCA)
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In this study, hinge-type molecular models for electron donors in reaction centers of Photosystems I and II and purple bacteria were investigated using a two-state computational approach based on frozen-density embedding (FDE). The calculated spin density distributions were in good agreement with experimental results and demonstrated high sensitivity to changes in the relative orientation of cofactors and amino acid protonation states. This validation of previously proposed hinge-type models provides insights into possible protonation states of axial histidine molecules.
Hinge-type molecular models for electron donors in reaction centers of Photosystems I and II and purple bacteria were investigated using a two-state computational approach based on frozen-density embedding (FDE). This methodology, dubbed FDE-diab, is known to avoid consequences of the self-interaction error as far as intermolecular phenomena are concerned, which allows a prediction of qualitatively correct spin densities for large biomolecular systems. The calculated spin density distributions are in a good agreement with available experimental results and demonstrated a very high sensitivity to changes in the relative orientation of cofactors and amino acid protonation states. This allows a validation of the previously proposed hinge-type models providing hints on possible protonation states of axial histidine molecules.
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