Photosystem II Reaction Center: Exciton Renormalization Data

21.6 KB of XYZ coordinate data for a protein-dye cluster containing 3238 valence electrons, generated by Tucker Allen and published on figshare in May 2026. The dataset enables a quantum-mechanical study of how the protein environment renormalizes excitons in the Photosystem II reaction center. It compares the low-lying optical excitations of an isolated chromophore hexamer and the full protein-dye cluster.

Use Cases

• Validating stochastic Bethe-Salpeter equation solvers based on atomistic coordinate data.
• Studying environment-induced polarization-dependent energy shifts in excitons near 680 nm.
• Analyzing changes in exciton delocalization and pigment character due to protein inclusion.
• Investigating lateral and transverse asymmetries in low-lying excited states of biological pigments.

Strengths

• Explicit treatment of all six chlorins in the hexameric dye core together with a roughly seven Angstrom local protein environment.
• Direct comparison of systems with 1276 and 3238 valence electrons at the Bethe-Salpeter equation level of theory.

Limitations

• Row count is unknown, which may limit suitability assessment.
• Column-level documentation is absent; field semantics must be inferred after download.
• The dataset is very small at 21.6 KB, indicating limited scope.

Provenance

Source

figshare

Collection Method

Generated via ab initio many-body perturbation theory calculations using the Bethe-Salpeter equation.

Freshness

Last updated 2026-05-06 20:13:34; freshness should be verified