Water-modulated conformational heterogeneity underlies multiple timescales of primary charge separation in photosystem II.

Matteo Capone, Alfy Benny, Gianluca Dell'Orletta, Gregory D Scholes, Dimitrios A Pantazis, Laura Zanetti-Polzi, Isabella Daidone

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Article in Nature communications, 2026. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Not yet cited in PubMed.

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7 authors.

Matteo CaponeInstitute of Nanoscience - CNR, Modena, Italy.

Alfy BennyDepartment of Chemistry, Frick Laboratory, Princeton University, Princeton, NJ, USA.

Gianluca Dell'OrlettaDepartment of Physical and Chemical Sciences, University of L'Aquila, L'Aquila, Italy.ORCID http://orcid.org/0009-0009-4144-0903

Gregory D ScholesDepartment of Chemistry, Frick Laboratory, Princeton University, Princeton, NJ, USA. gscholes@princeton.edu.ORCID http://orcid.org/0000-0003-3336-7960

Dimitrios A PantazisMax-Planck-Institut für Kohlenforschung, Mülheim an der Ruhr, Germany. dimitrios.pantazis@kofo.mpg.de.ORCID http://orcid.org/0000-0002-2146-9065

Laura Zanetti-PolziInstitute of Nanoscience - CNR, Modena, Italy. laura.zanettipolzi@nano.cnr.it.ORCID http://orcid.org/0000-0002-2550-4796

Isabella DaidoneDepartment of Physical and Chemical Sciences, University of L'Aquila, L'Aquila, Italy. isabella.daidone@univaq.it.ORCID http://orcid.org/0000-0001-8970-8408

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6 · The paper itself

Abstract

The kinetics of charge separation in Photosystem II, initiated within the reaction center, remain debated due to spectral congestion and overlapping timescales with energy transfer. Here, by means of atomistic molecular dynamics and quantum dynamics simulations, we present a kinetic model that attributes the observed multi-exponential behavior of the primary charge separation step to water-modulated conformational heterogeneity rather than to parallel pathways involving chemically distinct intermediate radical pairs. We propose that charge separation proceeds predominantly via the

Indexed as

Photosystem II Protein ComplexWaterEnergy TransferKineticsMolecular Dynamics SimulationProtein ConformationPhotosystem II Protein ComplexWater

Identifiers

PMID42323315

DOI10.1038/s41467-026-73961-w

PMCPMC13439440

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