Why Ox appears and disappears in the S3 state of photosystem II: insights from the low oxidation state model

Alireza Ariafard; Matthew Longhurst; Gerhard F. Swiegers; Robert Stranger

doi:10.1039/d5cc05959c

Why O_x appears and disappears in the S₃ state of photosystem II: insights from the low oxidation state model

Alireza Ariafard^*
, Matthew Longhurst
, Gerhard F. Swiegers
, Robert Stranger^*

^*Corresponding author for this work

Research School of Chemistry

Research output: Contribution to journal › Article › peer-review

1 Citation (Scopus)

Abstract

DFT calculations within the low oxidation state (LOS) framework reveal that the O_x ligand in the S₃ state of photosystem II is conditionally stabilised, only appearing under Mn1–ligand restraints and vanishing when they are relaxed. This finding provides a consistent explanation for the differing crystallographic and cryo-EM observations.

Original language	English
Pages (from-to)	6387-6390
Number of pages	4
Journal	Chemical Communications
Volume	62
Issue number	23
DOIs	https://doi.org/10.1039/d5cc05959c
Publication status	Published - 24 Mar 2026

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title = "Why Ox appears and disappears in the S3 state of photosystem II: insights from the low oxidation state model",

abstract = "DFT calculations within the low oxidation state (LOS) framework reveal that the Ox ligand in the S3 state of photosystem II is conditionally stabilised, only appearing under Mn1–ligand restraints and vanishing when they are relaxed. This finding provides a consistent explanation for the differing crystallographic and cryo-EM observations.",

author = "Alireza Ariafard and Matthew Longhurst and Swiegers, \{Gerhard F.\} and Robert Stranger",

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T2 - insights from the low oxidation state model

AU - Ariafard, Alireza

AU - Longhurst, Matthew

AU - Swiegers, Gerhard F.

AU - Stranger, Robert

PY - 2026/3/24

Y1 - 2026/3/24

N2 - DFT calculations within the low oxidation state (LOS) framework reveal that the Ox ligand in the S3 state of photosystem II is conditionally stabilised, only appearing under Mn1–ligand restraints and vanishing when they are relaxed. This finding provides a consistent explanation for the differing crystallographic and cryo-EM observations.

AB - DFT calculations within the low oxidation state (LOS) framework reveal that the Ox ligand in the S3 state of photosystem II is conditionally stabilised, only appearing under Mn1–ligand restraints and vanishing when they are relaxed. This finding provides a consistent explanation for the differing crystallographic and cryo-EM observations.

UR - https://www.scopus.com/pages/publications/105032104089

U2 - 10.1039/d5cc05959c

DO - 10.1039/d5cc05959c

M3 - Article

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AN - SCOPUS:105032104089

SN - 1359-7345

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SP - 6387

EP - 6390

JO - Chemical Communications

JF - Chemical Communications

IS - 23

ER -

Why O_x appears and disappears in the S₃ state of photosystem II: insights from the low oxidation state model

Abstract

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