{
  "id": "1607.04257",
  "version": "v1",
  "published": "2016-07-14T19:33:56.000Z",
  "updated": "2016-07-14T19:33:56.000Z",
  "title": "Generalizing The Mean Spherical Approximation as a Multiscale, Nonlinear Boundary Condition at the Solute--Solvent Interface",
  "authors": [
    "Amirhossein Molavi Tabrizi",
    "Matthew G. Knepley",
    "Jaydeep P. Bardhan"
  ],
  "comment": "14 pages, 2 figures",
  "journal": "Molecular Physics, 2016",
  "doi": "10.1080/00268976.2016.1198503",
  "categories": [
    "math.NA",
    "physics.chem-ph",
    "q-bio.BM"
  ],
  "abstract": "In this paper we extend the familiar continuum electrostatic model with a perturbation to the usual macroscopic boundary condition. The perturbation is based on the mean spherical approximation (MSA), to derive a multiscale hydration-shell boundary condition (HSBC). We show that the HSBC/MSA model reproduces MSA predictions for Born ions in a variety of polar solvents, including both protic and aprotic solvents. Importantly, the HSBC/MSA model predicts not only solvation free energies accurately but also solvation entropies, which standard continuum electrostatic models fail to predict. The HSBC/MSA model depends only on the normal electric field at the dielectric boundary, similar to our recent development of an HSBC model for charge-sign hydration asymmetry, and the reformulation of the MSA as a boundary condition enables its straightforward application to complex molecules such as proteins.",
  "revisions": [
    {
      "version": "v1",
      "updated": "2016-07-14T19:33:56.000Z"
    }
  ],
  "analyses": {
    "keywords": [
      "mean spherical approximation",
      "nonlinear boundary condition",
      "solute-solvent interface",
      "multiscale",
      "standard continuum electrostatic models fail"
    ],
    "tags": [
      "journal article"
    ],
    "publication": {
      "publisher": "Taylor-Francis"
    },
    "note": {
      "typesetting": "TeX",
      "pages": 14,
      "language": "en",
      "license": "arXiv",
      "status": "editable"
    }
  }
}