{
  "annotation_id": "4ed80890-67a8-4438-a448-449bba3f0302",
  "date_created": "2026-03-02T18:01:24.599000Z",
  "date_modified": "2026-03-02T18:01:24.599000Z",
  "file_hash": "7d00be839dcef83e4f3a44a488c90f87594d255ba1a8e6f7125666663b0308d7",
  "private": false,
  "record": {
    "abstract": "A statistical thermodynamic development is given of a new implicit solvent\nmodel that avoids the traditional system size limitations of computer\nsimulation of macromolecular solutions with periodic boundary conditions. This\nimplicit solvent model is based upon the quasi-chemical approach, distinct from\nthe common integral equation trunk of the theory of liquid solutions. The\nphysical content of this theory is the hypothesis that a small set of solvent\nmolecules are decisive for these solvation problems. A detailed derivation of\nthe quasi-chemical theory escorts the development of this proposal. The\nnumerical application of the quasi-chemical treatment to Li$^+$ ion hydration\nin liquid water is used to motivate and exemplify the quasi-chemical theory.\nThose results underscore the fact that the quasi-chemical approach refines the\npath for utilization of ion-water cluster results for the statistical\nthermodynamics of solutions.",
    "arxiv_id": "physics/9909004",
    "authors": [
      "Lawrence R. Pratt",
      "Susan B. Rempe"
    ],
    "categories": [
      "physics.chem-ph",
      "physics.bio-ph"
    ],
    "doi": "10.1063/1.1301528",
    "journal_ref": "\"Simulation and Theory of Electrostatic Interactions in Solution,\"\n  AIP Conference Proceedings 492, eds. L. R. Pratt and G. Hummer, 172--201\n  (1999)",
    "title": "Quasi-Chemical Theory and Implicit Solvent Models for Simulations",
    "url": "https://arxiv.org/abs/physics/9909004"
  },
  "schema_id": "dorsal/arxiv",
  "source": {
    "execution_id": "616283f1-5dfc-4939-937f-c0d5e5262c93",
    "id": "arXiv Dataset IDs",
    "type": "Model",
    "variant": "snapshot-2026-03-01",
    "version": "0.1.0"
  },
  "user_id": 1000002
}