Multiscale Simulation of Primary Charge Separation Mechanisms in an LH1-RC Complex.

ABSTRACT: The light-harvesting complex II (LH2) of purple bacteria captures solar energy using bacteriochlorophyll (BChl) pigments. This energy is then transferred to the LH1 complex and subsequently to the embedded reaction center (RC). The initial separation of charges instigates a series of subsequent processes, ultimately culminating in the synthesis of adenosine triphosphate (ATP). While the excitation transfer process within the LH2 complex has been thoroughly characterized, the atomistic mechanism of charge separation in the RC remains unresolved. In this study, we employed a combination of classical molecular dynamics (MD), ab initio quantum mechanics/molecular mechanics (QM/MM) MD, and time-dependent density functional theory (TD-DFT) to delineate the excitation funnel within the LH1 ring o

SUBMITTER: Maity S 

PROVIDER: S-EPMC12648296 | biostudies-literature | 2025 Nov

REPOSITORIES: biostudies-literature