{
  "abstract": "The nucleotide state and rates of transitions between states regulate the dynamics of ATPases. Slow inorganic phosphate (Pi) release following ATP hydrolysis is often rate limiting and associated with key conformational changes. Actin filaments offer a unique opportunity to understand the fundamentals of Pi release because identical subunits at filament ends and the interior release Pi at markedly different rates. The molecular origin of this difference is debated, so we used extensive all-atom molecular dynamics simulations to characterize Pi release from different subunits within an actin filament. The calculated dissociation rates of Pi from ADP-Mg²⁺ in the active site correlate with experimentally measured Pi release rates and scale inversely with the numbers of water molecules in the cavity surrounding the γ-phosphate. Simulations show that egress of Pi through the protein channels, including through the N111-R177 backdoor, is not rate limiting and that subunits at the filament ends use alternative egress pathways.",
  "abstract_shown": true,
  "affiliations": [
    "Department of Chemistry, Chicago Center for Theoretical Chemistry, Institute for Biophysical Dynamics, and James Franck Institute, The University of Chicago, Chicago, IL, USA.",
    "Department of Molecular Cellular and Developmental Biology, Yale University, New Haven, CT, USA.",
    "Department of Molecular Biophysics and Biochemistry, Yale University, New Haven, CT, USA.",
    "Department of Cell Biology, Yale University, New Haven, CT, USA."
  ],
  "article_type": "research article",
  "arxiv": null,
  "author_total": 5,
  "authors": [
    {
      "affs": [
        0
      ],
      "name": "Kristina M. Herman",
      "orcid": "0000-0003-4923-5727"
    },
    {
      "affs": [
        0
      ],
      "name": "Sahithya Sridharan Iyer"
    },
    {
      "affs": [
        0
      ],
      "name": "Yihang Wang"
    },
    {
      "affs": [
        1,
        2,
        3
      ],
      "name": "Thomas D. Pollard",
      "orcid": "0000-0002-1785-2969"
    },
    {
      "affs": [
        0
      ],
      "name": "Gregory A. Voth",
      "orcid": "0000-0002-3267-6748"
    }
  ],
  "bibtex": "https://research.draconitic.com/paper/ffv612t7wh3a5.bib",
  "cited_by": 0,
  "doi": "10.1126/sciadv.aeh7206",
  "fulltext_url": "https://europepmc.org/articles/PMC13685925",
  "id": "ffv612t7wh3a5",
  "issns": [
    "2375-2548"
  ],
  "landing_url": "https://www.science.org/doi/10.1126/sciadv.aeh7206",
  "language": "eng",
  "licence": "CC-BY-NC",
  "licence_label": "CC BY-NC",
  "licence_source": "article",
  "licence_url": "https://creativecommons.org/licenses/by-nc/4.0/",
  "metadata_licence": null,
  "native_subjects": [
    [
      "openalex",
      "1312|Protein Structure and Dynamics"
    ]
  ],
  "openalex": "W7223103234",
  "pdf_url": "https://europepmc.org/articles/PMC13685925?pdf=render",
  "pmcid": "PMC13685925",
  "pmid": "42905838",
  "published": "2026-10-21",
  "publisher": "American Association for the Advancement of Science (AAAS)",
  "ris": "https://research.draconitic.com/paper/ffv612t7wh3a5.ris",
  "sources": [
    {
      "first_seen": "2026-10-30T12:17:41Z",
      "native_id": "10.1126/sciadv.aeh7206",
      "source": "crossref",
      "url": "https://www.science.org/doi/10.1126/sciadv.aeh7206"
    },
    {
      "first_seen": "2026-10-30T12:19:53Z",
      "native_id": "MED:42905838",
      "source": "europepmc",
      "url": "https://europepmc.org/article/MED/42905838"
    }
  ],
  "subjects": [
    {
      "field": "biochemistry",
      "origin": "openalex:1312|Protein Structure and Dynamics",
      "subfield": "molecular-biology"
    }
  ],
  "title": "Physical confinement modulates the rate-limiting transition in the release of phosphate from actin filaments",
  "title_text": "Physical confinement modulates the rate-limiting transition in the release of phosphate from actin filaments",
  "type": "peer-reviewed",
  "updated_at": "2026-10-30T12:19:53Z",
  "url": "https://research.draconitic.com/paper/ffv612t7wh3a5",
  "venue": "Science Advances",
  "versions": []
}