Martini 3 Coarse-Grained Model for the Cofactors Involved in Photosynthesis.
Int J Mol Sci
; 25(14)2024 Jul 20.
Article
in En
| MEDLINE
| ID: mdl-39063190
ABSTRACT
As a critical step in advancing the simulation of photosynthetic complexes, we present the Martini 3 coarse-grained (CG) models of key cofactors associated with light harvesting (LHCII) proteins and the photosystem II (PSII) core complex. Our work focuses on the parametrization of beta-carotene, plastoquinone/quinol, violaxanthin, lutein, neoxanthin, chlorophyll A, chlorophyll B, and heme. We derived the CG parameters to match the all-atom reference simulations, while structural and thermodynamic properties of the cofactors were compared to experimental values when available. To further assess the reliability of the parameterization, we tested the behavior of these cofactors within their physiological environments, specifically in a lipid bilayer and bound to photosynthetic complexes. The results demonstrate that our CG models maintain the essential features required for realistic simulations. This work lays the groundwork for detailed simulations of the PSII-LHCII super-complex, providing a robust parameter set for future studies.
Key words
Full text:
1
Collection:
01-internacional
Database:
MEDLINE
Main subject:
Photosynthesis
/
Light-Harvesting Protein Complexes
/
Photosystem II Protein Complex
/
Molecular Dynamics Simulation
Language:
En
Journal:
Int J Mol Sci
Year:
2024
Document type:
Article
Affiliation country:
Netherlands
Country of publication:
Switzerland