DOI: 10.1063/1.477788. Ionic charging free energies: Spherical versus periodic boundary conditions

Ionic charging free energies: Spherical versus periodic boundary conditions

10.1063/1.477788

Crossref journal-article

AIP Publishing

The Journal of Chemical Physics (317)

Abstract

Ionic charging free energies calculated by Ewald summation differ substantially from those calculated in spherical cluster calculations, with or without the inclusion of a Born correction in the latter. Using Gauss’ law, we derive an electrostatic potential for ions in spherical clusters that involves contributions only from the interior solvent. This “interior” potential agrees with the “P-summation” approach proposed by Hummer et al. [J. Phys. Chem. B 101, 3017 (1997)], and leads to charging free energies which agree, within simulation error, with those given by Ewald summation with finite-size corrections. The difference in charging free energies between this approach and the conventional cluster free energies including the Born correction is traced to the surface potential of water.

Bibliography

Darden, T., Pearlman, D., & Pedersen, L. G. (1998). Ionic charging free energies: Spherical versus periodic boundary conditions. The Journal of Chemical Physics, 109(24), 10921â10935.

Authors 3

Tom Darden (first)
David Pearlman (additional)
Lee G. Pedersen (additional)

References 46 Referenced 137

10.1098/rspa.1980.0135 / Proc. R. Soc. London, Ser. A (1980)
10.1021/jp964037a / J. Phys. Chem. B (1997)
10.1063/1.473800 / J. Chem. Phys. (1997)
10.1021/jp9804852 / J. Phys. Chem. B (1998)
10.1021/jp953640a / J. Phys. Chem. (1996)
10.1021/jp973207w / J. Phys. Chem. B (1998)
10.1021/jp980145g / J. Phys. Chem. B (1998)
10.1021/j100384a009 / J. Phys. Chem. (1990)
10.1063/1.456845 / J. Chem. Phys. (1989)
10.1002/jcc.540160805 / J. Comput. Chem. (1995)
10.1021/jp951011v / J. Phys. Chem. (1996)
10.1063/1.464397 / J. Chem. Phys. (1993)
10.1063/1.470117 / J. Chem. Phys. (1995)
10.1080/002689797169916 / Mol. Phys. (1997)
10.1021/jp9614658 / J. Phys. Chem. (1996)
10.1021/j100180a010 / J. Phys. Chem. (1992)
10.1021/jp9705075 / J. Phys. Chem. B (1997)
10.1063/1.472246 / J. Chem. Phys. (1996)
10.1021/jp9637643 / J. Phys. Chem. B (1997)
10.1063/1.470721 / J. Chem. Phys. (1995)
10.1021/jp970882x / J. Phys. Chem. B (1997)
10.1021/jp9518623 / J. Phys. Chem. (1996)
10.1063/1.476320 / J. Chem. Phys. (1998)
10.1021/jp9808227 / J. Phys. Chem. B (1998)
10.1063/1.475219 / J. Chem. Phys. (1997)
10.1021/jp982195r / J. Phys. Chem. A (1998)
{'key': '2024020707421503700_r27'}
{'key': '2024020707421503700_r28'}
10.1146/annurev.pc.37.100186.001333 / Annu. Rev. Phys. Chem. (1986)
10.1002/bbpc.19971010706 / Ber. Bunsenges. Phys. Chem. (1997)
10.1007/BF01011562 / J. Stat. Phys. (1988)
{'key': '2024020707421503700_r32'}
10.1107/S0567739471000998 / Acta Crystallogr., Sect. A: Cryst. Phys., Diffr., Theor. Gen. Crystallogr. (1971)
10.1007/BF02186852 / J. Stat. Phys. (1994)
{'key': '2024020707421503700_r35'}
{'key': '2024020707421503700_r36'}
{'key': '2024020707421503700_r37'}
10.1016/0010-4655(95)00041-D / Comput. Phys. Commun. (1995)
{'key': '2024020707421503700_r39'}
10.1002/jcc.540130805 / J. Comput. Chem. (1992)
10.1016/0021-9991(77)90098-5 / J. Comput. Phys. (1977)
10.1063/1.455539 / J. Chem. Phys. (1988)
10.1063/1.448118 / J. Chem. Phys. (1984)
10.1021/j100084a049 / J. Phys. Chem. (1994)
10.1063/1.471699 / J. Chem. Phys. (1996)
{'key': '2024020707421503700_r46', 'first-page': '6423', 'volume': '96', 'year': '1992', 'journal-title': 'J. Phys. Chem.'} / J. Phys. Chem. (1992)

Dates

Type	When
Created	23 years, 1 month ago (July 26, 2002, 8:17 a.m.)
Deposited	1 year, 6 months ago (Feb. 7, 2024, 7:43 a.m.)
Indexed	1 month, 3 weeks ago (July 1, 2025, 2:45 a.m.)
Issued	26 years, 8 months ago (Dec. 22, 1998)
Published	26 years, 8 months ago (Dec. 22, 1998)
Published Print	26 years, 8 months ago (Dec. 22, 1998)

Funders 0

None

BibTeX

@article{Darden_1998, title={Ionic charging free energies: Spherical versus periodic boundary conditions}, volume={109}, ISSN={1089-7690}, url={http://dx.doi.org/10.1063/1.477788}, DOI={10.1063/1.477788}, number={24}, journal={The Journal of Chemical Physics}, publisher={AIP Publishing}, author={Darden, Tom and Pearlman, David and Pedersen, Lee G.}, year={1998}, month=dec, pages={10921–10935} }

JSON

{
  "indexed": {
    "date-parts": [
      [
        2025,
        7,
        1
      ]
    ],
    "date-time": "2025-07-01T06:45:06Z",
    "timestamp": 1751352306623
  },
  "reference-count": 46,
  "publisher": "AIP Publishing",
  "issue": "24",
  "content-domain": {
    "domain": [
      "pubs.aip.org"
    ],
    "crossmark-restriction": true
  },
  "published-print": {
    "date-parts": [
      [
        1998,
        12,
        22
      ]
    ]
  },
  "abstract": "<jats:p>Ionic charging free energies calculated by Ewald summation differ substantially from those calculated in spherical cluster calculations, with or without the inclusion of a Born correction in the latter. Using Gauss\u2019 law, we derive an electrostatic potential for ions in spherical clusters that involves contributions only from the interior solvent. This \u201cinterior\u201d potential agrees with the \u201cP-summation\u201d approach proposed by Hummer et al. [J. Phys. Chem. B 101, 3017 (1997)], and leads to charging free energies which agree, within simulation error, with those given by Ewald summation with finite-size corrections. The difference in charging free energies between this approach and the conventional cluster free energies including the Born correction is traced to the surface potential of water.</jats:p>",
  "DOI": "10.1063/1.477788",
  "type": "journal-article",
  "created": {
    "date-parts": [
      [
        2002,
        7,
        26
      ]
    ],
    "date-time": "2002-07-26T12:17:47Z",
    "timestamp": 1027685867000
  },
  "page": "10921-10935",
  "update-policy": "http://dx.doi.org/10.1063/aip-crossmark-policy-page",
  "source": "Crossref",
  "is-referenced-by-count": 137,
  "title": "Ionic charging free energies: Spherical versus periodic boundary conditions",
  "prefix": "10.1063",
  "volume": "109",
  "author": [
    {
      "given": "Tom",
      "family": "Darden",
      "sequence": "first",
      "affiliation": [
        {
          "name": "National Institute of Environmental Health Sciences, Research Triangle Park, North Carolina\u200927709"
        }
      ]
    },
    {
      "given": "David",
      "family": "Pearlman",
      "sequence": "additional",
      "affiliation": [
        {
          "name": "Vertex Pharmaceuticals, Cambridge, Massachusetts\u200902139-4211"
        }
      ]
    },
    {
      "given": "Lee G.",
      "family": "Pedersen",
      "sequence": "additional",
      "affiliation": [
        {
          "name": "Department of Chemistry, University of North Carolina, Chapel Hill, North Carolina\u200927599"
        }
      ]
    }
  ],
  "member": "317",
  "reference": [
    {
      "key": "2024020707421503700_r1",
      "doi-asserted-by": "crossref",
      "first-page": "27",
      "DOI": "10.1098/rspa.1980.0135",
      "volume": "373",
      "year": "1980",
      "journal-title": "Proc. R. Soc. London, Ser. A"
    },
    {
      "key": "2024020707421503700_r2",
      "doi-asserted-by": "crossref",
      "first-page": "3017",
      "DOI": "10.1021/jp964037a",
      "volume": "101",
      "year": "1997",
      "journal-title": "J. Phys. Chem. B"
    },
    {
      "key": "2024020707421503700_r3",
      "doi-asserted-by": "crossref",
      "first-page": "8135",
      "DOI": "10.1063/1.473800",
      "volume": "106",
      "year": "1997",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "2024020707421503700_r4",
      "doi-asserted-by": "crossref",
      "first-page": "3844",
      "DOI": "10.1021/jp9804852",
      "volume": "102",
      "year": "1998",
      "journal-title": "J. Phys. Chem. B"
    },
    {
      "key": "2024020707421503700_r5",
      "doi-asserted-by": "crossref",
      "first-page": "9512",
      "DOI": "10.1021/jp953640a",
      "volume": "100",
      "year": "1996",
      "journal-title": "J. Phys. Chem."
    },
    {
      "key": "2024020707421503700_r6",
      "doi-asserted-by": "crossref",
      "first-page": "3837",
      "DOI": "10.1021/jp973207w",
      "volume": "102",
      "year": "1998",
      "journal-title": "J. Phys. Chem. B"
    },
    {
      "key": "2024020707421503700_r7",
      "doi-asserted-by": "crossref",
      "first-page": "3841",
      "DOI": "10.1021/jp980145g",
      "volume": "102",
      "year": "1998",
      "journal-title": "J. Phys. Chem. B"
    },
    {
      "key": "2024020707421503700_r8",
      "doi-asserted-by": "crossref",
      "first-page": "8021",
      "DOI": "10.1021/j100384a009",
      "volume": "94",
      "year": "1990",
      "journal-title": "J. Phys. Chem."
    },
    {
      "key": "2024020707421503700_r9",
      "doi-asserted-by": "crossref",
      "first-page": "3647",
      "DOI": "10.1063/1.456845",
      "volume": "91",
      "year": "1989",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "2024020707421503700_r10",
      "doi-asserted-by": "crossref",
      "first-page": "951",
      "DOI": "10.1002/jcc.540160805",
      "volume": "16",
      "year": "1995",
      "journal-title": "J. Comput. Chem."
    },
    {
      "key": "2024020707421503700_r11",
      "doi-asserted-by": "crossref",
      "first-page": "1206",
      "DOI": "10.1021/jp951011v",
      "volume": "100",
      "year": "1996",
      "journal-title": "J. Phys. Chem."
    },
    {
      "key": "2024020707421503700_r12",
      "doi-asserted-by": "crossref",
      "first-page": "10089",
      "DOI": "10.1063/1.464397",
      "volume": "98",
      "year": "1993",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "2024020707421503700_r13",
      "doi-asserted-by": "crossref",
      "first-page": "8577",
      "DOI": "10.1063/1.470117",
      "volume": "103",
      "year": "1995",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "2024020707421503700_r14",
      "doi-asserted-by": "crossref",
      "first-page": "625",
      "DOI": "10.1080/002689797169916",
      "volume": "92",
      "year": "1997",
      "journal-title": "Mol. Phys."
    },
    {
      "key": "2024020707421503700_r15",
      "doi-asserted-by": "crossref",
      "first-page": "17011",
      "DOI": "10.1021/jp9614658",
      "volume": "100",
      "year": "1996",
      "journal-title": "J. Phys. Chem."
    },
    {
      "key": "2024020707421503700_r16",
      "doi-asserted-by": "crossref",
      "first-page": "25",
      "DOI": "10.1021/j100180a010",
      "volume": "96",
      "year": "1992",
      "journal-title": "J. Phys. Chem."
    },
    {
      "key": "2024020707421503700_r17",
      "doi-asserted-by": "crossref",
      "first-page": "5583",
      "DOI": "10.1021/jp9705075",
      "volume": "101",
      "year": "1997",
      "journal-title": "J. Phys. Chem. B"
    },
    {
      "key": "2024020707421503700_r18",
      "doi-asserted-by": "crossref",
      "first-page": "4289",
      "DOI": "10.1063/1.472246",
      "volume": "105",
      "year": "1996",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "2024020707421503700_r19",
      "doi-asserted-by": "crossref",
      "first-page": "3886",
      "DOI": "10.1021/jp9637643",
      "volume": "101",
      "year": "1997",
      "journal-title": "J. Phys. Chem. B"
    },
    {
      "key": "2024020707421503700_r20",
      "doi-asserted-by": "crossref",
      "first-page": "6133",
      "DOI": "10.1063/1.470721",
      "volume": "103",
      "year": "1995",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "2024020707421503700_r21",
      "doi-asserted-by": "crossref",
      "first-page": "5622",
      "DOI": "10.1021/jp970882x",
      "volume": "101",
      "year": "1997",
      "journal-title": "J. Phys. Chem. B"
    },
    {
      "key": "2024020707421503700_r22",
      "doi-asserted-by": "crossref",
      "first-page": "2581",
      "DOI": "10.1021/jp9518623",
      "volume": "100",
      "year": "1996",
      "journal-title": "J. Phys. Chem."
    },
    {
      "key": "2024020707421503700_r23",
      "doi-asserted-by": "crossref",
      "first-page": "7070",
      "DOI": "10.1063/1.476320",
      "volume": "108",
      "year": "1998",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "2024020707421503700_r24",
      "doi-asserted-by": "crossref",
      "first-page": "5673",
      "DOI": "10.1021/jp9808227",
      "volume": "102",
      "year": "1998",
      "journal-title": "J. Phys. Chem. B"
    },
    {
      "key": "2024020707421503700_r25",
      "doi-asserted-by": "crossref",
      "first-page": "9275",
      "DOI": "10.1063/1.475219",
      "volume": "107",
      "year": "1997",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "2024020707421503700_r26",
      "doi-asserted-by": "crossref",
      "first-page": "7885",
      "DOI": "10.1021/jp982195r",
      "volume": "102",
      "year": "1998",
      "journal-title": "J. Phys. Chem. A"
    },
    {
      "key": "2024020707421503700_r27"
    },
    {
      "key": "2024020707421503700_r28"
    },
    {
      "key": "2024020707421503700_r29",
      "doi-asserted-by": "crossref",
      "first-page": "245",
      "DOI": "10.1146/annurev.pc.37.100186.001333",
      "volume": "37",
      "year": "1986",
      "journal-title": "Annu. Rev. Phys. Chem."
    },
    {
      "key": "2024020707421503700_r30",
      "doi-asserted-by": "crossref",
      "first-page": "1019",
      "DOI": "10.1002/bbpc.19971010706",
      "volume": "101",
      "year": "1997",
      "journal-title": "Ber. Bunsenges. Phys. Chem."
    },
    {
      "key": "2024020707421503700_r31",
      "doi-asserted-by": "crossref",
      "first-page": "361",
      "DOI": "10.1007/BF01011562",
      "volume": "53",
      "year": "1988",
      "journal-title": "J. Stat. Phys."
    },
    {
      "key": "2024020707421503700_r32"
    },
    {
      "key": "2024020707421503700_r33",
      "doi-asserted-by": "crossref",
      "first-page": "452",
      "DOI": "10.1107/S0567739471000998",
      "volume": "27",
      "year": "1971",
      "journal-title": "Acta Crystallogr., Sect. A: Cryst. Phys., Diffr., Theor. Gen. Crystallogr."
    },
    {
      "key": "2024020707421503700_r34",
      "doi-asserted-by": "crossref",
      "first-page": "449",
      "DOI": "10.1007/BF02186852",
      "volume": "77",
      "year": "1994",
      "journal-title": "J. Stat. Phys."
    },
    {
      "key": "2024020707421503700_r35"
    },
    {
      "key": "2024020707421503700_r36"
    },
    {
      "key": "2024020707421503700_r37"
    },
    {
      "key": "2024020707421503700_r38",
      "doi-asserted-by": "crossref",
      "first-page": "1",
      "DOI": "10.1016/0010-4655(95)00041-D",
      "volume": "91",
      "year": "1995",
      "journal-title": "Comput. Phys. Commun."
    },
    {
      "key": "2024020707421503700_r39"
    },
    {
      "key": "2024020707421503700_r40",
      "doi-asserted-by": "crossref",
      "first-page": "952",
      "DOI": "10.1002/jcc.540130805",
      "volume": "13",
      "year": "1992",
      "journal-title": "J. Comput. Chem."
    },
    {
      "key": "2024020707421503700_r41",
      "doi-asserted-by": "crossref",
      "first-page": "327",
      "DOI": "10.1016/0021-9991(77)90098-5",
      "volume": "23",
      "year": "1977",
      "journal-title": "J. Comput. Phys."
    },
    {
      "key": "2024020707421503700_r42",
      "doi-asserted-by": "crossref",
      "first-page": "5876",
      "DOI": "10.1063/1.455539",
      "volume": "89",
      "year": "1988",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "2024020707421503700_r43",
      "doi-asserted-by": "crossref",
      "first-page": "3684",
      "DOI": "10.1063/1.448118",
      "volume": "81",
      "year": "1984",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "2024020707421503700_r44",
      "doi-asserted-by": "crossref",
      "first-page": "8253",
      "DOI": "10.1021/j100084a049",
      "volume": "98",
      "year": "1994",
      "journal-title": "J. Phys. Chem."
    },
    {
      "key": "2024020707421503700_r45",
      "doi-asserted-by": "crossref",
      "first-page": "9578",
      "DOI": "10.1063/1.471699",
      "volume": "104",
      "year": "1996",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "2024020707421503700_r46",
      "first-page": "6423",
      "volume": "96",
      "year": "1992",
      "journal-title": "J. Phys. Chem."
    }
  ],
  "container-title": "The Journal of Chemical Physics",
  "original-title": [],
  "language": "en",
  "link": [
    {
      "URL": "https://pubs.aip.org/aip/jcp/article-pdf/109/24/10921/19293207/10921_1_online.pdf",
      "content-type": "application/pdf",
      "content-version": "vor",
      "intended-application": "syndication"
    },
    {
      "URL": "https://pubs.aip.org/aip/jcp/article-pdf/109/24/10921/19293207/10921_1_online.pdf",
      "content-type": "unspecified",
      "content-version": "vor",
      "intended-application": "similarity-checking"
    }
  ],
  "deposited": {
    "date-parts": [
      [
        2024,
        2,
        7
      ]
    ],
    "date-time": "2024-02-07T12:43:08Z",
    "timestamp": 1707309788000
  },
  "score": 1,
  "resource": {
    "primary": {
      "URL": "https://pubs.aip.org/jcp/article/109/24/10921/476490/Ionic-charging-free-energies-Spherical-versus"
    }
  },
  "subtitle": [],
  "short-title": [],
  "issued": {
    "date-parts": [
      [
        1998,
        12,
        22
      ]
    ]
  },
  "references-count": 46,
  "journal-issue": {
    "issue": "24",
    "published-print": {
      "date-parts": [
        [
          1998,
          12,
          22
        ]
      ]
    }
  },
  "URL": "http://dx.doi.org/10.1063/1.477788",
  "relation": {},
  "ISSN": [
    "0021-9606",
    "1089-7690"
  ],
  "subject": [],
  "published-other": {
    "date-parts": [
      [
        1998,
        12,
        22
      ]
    ]
  },
  "published": {
    "date-parts": [
      [
        1998,
        12,
        22
      ]
    ]
  }
}