DOI: 10.1021/ja991755c. A Computational Study of Cation−π Interactions vs Salt Bridges in Aqueous Media: Implications for Protein Engineering

A Computational Study of Cation−π Interactions vs Salt Bridges in Aqueous Media: Implications for Protein Engineering

10.1021/ja991755c

Crossref journal-article

American Chemical Society (ACS)

Journal of the American Chemical Society (316)

Bibliography

Gallivan, J. P., & Dougherty, D. A. (2000). A Computational Study of CationâÏ Interactions vs Salt Bridges in Aqueous Media:â Implications for Protein Engineering. Journal of the American Chemical Society, 122(5), 870â874.

Authors 2

Justin P. Gallivan (first)
Dennis A. Dougherty (additional)

References 33 Referenced 414

10.1038/346440a0 / Nature by Matouschek A. (1990)
10.1126/science.271.5246.163 / Science by Dougherty D. A. (1996)
{'key': 'ja991755cb00002/ja991755cb00002_2', 'first-page': '1324', 'volume': '97', 'author': 'Ma J. C.', 'year': '1997', 'journal-title': 'Chem. Rev.'} / Chem. Rev. by Ma J. C. (1997)
10.1073/pnas.96.17.9459 / Proc. Natl. Acad. Sci. U.S.A. by Gallivan J. P. (1999)
10.1006/jmbi.1994.1022 / J. Mol. Biol. by Flocco M. M. (1994)
{'key': 'ja991755cb00004/ja991755cb00004_1', 'first-page': '12922', 'volume': '119', 'author': 'No K. T.', 'year': '1997', 'journal-title': 'J. Am. Chem. Soc.'} / J. Am. Chem. Soc. by No K. T. (1997)
10.1006/bioo.1996.1050 / Bioorg. Chem. by Saigal S. (1997)
{'key': 'ja991755cb00004/ja991755cb00004_3', 'first-page': '79', 'volume': '32', 'author': 'Barril X.', 'year': '1998', 'journal-title': 'J. Proteins'} / J. Proteins by Barril X. (1998)
10.1002/pro.5560030206 / Protein Sci. by Hendsch Z. S. (1994)
10.1126/science.7761829 / Science by Honig B. (1995)
10.1006/jmbi.1998.2159 / J. Mol. Biol. by Elcock A. H. (1998)
{'key': 'ja991755cb00004/ja991755cb00004_7', 'first-page': '736', 'volume': '103', 'author': 'Luo R.', 'year': '1999', 'journal-title': 'J. Phys. Chem. B'} / J. Phys. Chem. B by Luo R. (1999)
10.1021/ja00073a050 / J. Am. Chem. Soc. by Duffy E. M. (1993)
{'key': 'ja991755cb00005/ja991755cb00005_2', 'first-page': '3005', 'volume': '118', 'author': 'Chipot C.', 'year': '1996', 'journal-title': 'J. Am. Chem. Soc.'} / J. Am. Chem. Soc. by Chipot C. (1996)
10.1126/science.8378771 / Science by Kumpf R. A. (1993)
{'key': 'ja991755cb00005/ja991755cb00005_4', 'first-page': '47', 'volume': '65', 'author': 'Gao J.', 'year': '1993', 'journal-title': 'Biophys. J.'} / Biophys. J. by Gao J. (1993)
10.1016/S0009-2614(99)00630-2 / Chem. Phys. Lett. by Gaberscek M. (1999)
10.1021/jp984652+ / J. Phys. Chem. B by Eriksson M. A. L. (1999)
10.1021/jp972563b / Chem. Phys. Lett. by Li J. (1998)
10.1021/cr960149m / Chem. Rev. by Cramer C. J. (1999)
{'key': 'ja991755cb00006/ja991755cb00006_3', 'first-page': '1831', 'volume': '102', 'author': 'Li J.', 'year': '1998', 'journal-title': 'J. Phys. Chem. A'} / J. Phys. Chem. A by Li J. (1998)
{'key': 'ja991755cb00008/ja991755cb00008_1', 'first-page': '4178', 'volume': '117', 'author': 'Caldwell J. W.', 'year': '1995', 'journal-title': 'J. Am. Chem. Soc.'} / J. Am. Chem. Soc. by Caldwell J. W. (1995)
{'key': 'ja991755cb00009/ja991755cb00009_1', 'first-page': '4909', 'volume': '103', 'author': 'Chuang Y.-Y.', 'year': '1999', 'journal-title': 'J. Phys. Chem. A'} / J. Phys. Chem. A by Chuang Y.-Y. (1999)
Gaussian 94 (Revision D.3); Frisch, M. J.; Trucks, G. W.; Schlegel, H. B.; Gill, P. M. W.; Johnson, B. G.; Robb, M. A.; Cheeseman, J. R.; Keith, T. A.; Petersson, G. A.; Montgomery, J. A.; Raghavachari, K.; Al-Laham, M. A.; Zakrzewski, V. G.; Ortiz, J. V.; Foresman, J. B.; Peng, C. Y.; Ayala, P. A.; Wong, M. W.; Andres, J. L.; Replogle, E. S.; Gomperts, R.; Martin, R. L.; Fox, D. J.; Binkley, J. S.; Defrees, D. J.; Baker, J.; Stewart, J. P.; Head-Gordon, M.; Gonzalez, C.; Pople, J. A., Ed.; Gaussian, Inc. Pittsburgh, PA, 1995.
10.1021/ja00172a038 / J. Am. Chem. Soc. by Still W. C. (1990)
10.1002/jcc.540120905 / J. Comput. Chem. by Silla E. (1991)
10.1126/science.229.4716.838 / Science by Rose G. D. (1985)
{'key': 'ja991755cb00016/ja991755cb00016_1', 'first-page': '11243', 'volume': '118', 'author': 'We', 'year': '1996', 'journal-title': 'J. Am. Chem. Soc.'} / J. Am. Chem. Soc. by We (1996)
10.1021/ja00288a035 / J. Am. Chem. Soc. by Deakyne C. A. (1985)
{'key': 'ja991755cb00019/ja991755cb00019_1', 'first-page': '457', 'volume': '1', 'author': 'Previous', 'year': '1997', 'journal-title': 'Curr. Opin. Chem. Biol.'} / Curr. Opin. Chem. Biol. by Previous (1997)
{'key': 'ja991755cb00020/ja991755cb00020_1', 'volume-title': 'a study of a similar system using molecular mechanics methods, Kollman found that relaxing the constraints of the sort involved here diminished the binding constant by a factor of 30', 'author': 'For'} / a study of a similar system using molecular mechanics methods, Kollman found that relaxing the constraints of the sort involved here diminished the binding constant by a factor of 30 by For
10.1002/prot.340200303 / Proteins by Rost B. (1994)
10.1126/science.278.5335.82 / Science by Dahiyat B. I. (1997)

Dates

Type	When
Created	23 years, 1 month ago (July 26, 2002, 1:56 a.m.)
Deposited	2 years, 5 months ago (March 30, 2023, 7:17 p.m.)
Indexed	1 week, 2 days ago (Aug. 29, 2025, 6:21 a.m.)
Issued	25 years, 7 months ago (Jan. 21, 2000)
Published	25 years, 7 months ago (Jan. 21, 2000)
Published Online	25 years, 7 months ago (Jan. 21, 2000)
Published Print	25 years, 7 months ago (Feb. 1, 2000)

Funders 0

None

BibTeX

@article{Gallivan_2000, title={A Computational Study of Cation−π Interactions vs Salt Bridges in Aqueous Media: Implications for Protein Engineering}, volume={122}, ISSN={1520-5126}, url={http://dx.doi.org/10.1021/ja991755c}, DOI={10.1021/ja991755c}, number={5}, journal={Journal of the American Chemical Society}, publisher={American Chemical Society (ACS)}, author={Gallivan, Justin P. and Dougherty, Dennis A.}, year={2000}, month=jan, pages={870–874} }

JSON

{
  "indexed": {
    "date-parts": [
      [
        2025,
        8,
        29
      ]
    ],
    "date-time": "2025-08-29T10:21:46Z",
    "timestamp": 1756462906160
  },
  "reference-count": 33,
  "publisher": "American Chemical Society (ACS)",
  "issue": "5",
  "content-domain": {
    "domain": [],
    "crossmark-restriction": false
  },
  "published-print": {
    "date-parts": [
      [
        2000,
        2,
        1
      ]
    ]
  },
  "DOI": "10.1021/ja991755c",
  "type": "journal-article",
  "created": {
    "date-parts": [
      [
        2002,
        7,
        26
      ]
    ],
    "date-time": "2002-07-26T05:56:09Z",
    "timestamp": 1027662969000
  },
  "page": "870-874",
  "source": "Crossref",
  "is-referenced-by-count": 414,
  "title": "A Computational Study of Cation\u2212\u03c0 Interactions vs Salt Bridges in Aqueous Media:\u2009 Implications for Protein Engineering",
  "prefix": "10.1021",
  "volume": "122",
  "author": [
    {
      "given": "Justin P.",
      "family": "Gallivan",
      "sequence": "first",
      "affiliation": [
        {
          "name": "Contribution from the Division of Chemistry and Chemical Engineering, California Institute of Technology, Pasadena, California 91125"
        }
      ]
    },
    {
      "given": "Dennis A.",
      "family": "Dougherty",
      "sequence": "additional",
      "affiliation": [
        {
          "name": "Contribution from the Division of Chemistry and Chemical Engineering, California Institute of Technology, Pasadena, California 91125"
        }
      ]
    }
  ],
  "member": "316",
  "published-online": {
    "date-parts": [
      [
        2000,
        1,
        21
      ]
    ]
  },
  "reference": [
    {
      "key": "ja991755cb00001/ja991755cb00001_1",
      "doi-asserted-by": "crossref",
      "first-page": "445",
      "DOI": "10.1038/346440a0",
      "volume": "346",
      "author": "Matouschek A.",
      "year": "1990",
      "journal-title": "Nature"
    },
    {
      "key": "ja991755cb00002/ja991755cb00002_1",
      "doi-asserted-by": "crossref",
      "first-page": "168",
      "DOI": "10.1126/science.271.5246.163",
      "volume": "271",
      "author": "Dougherty D. A.",
      "year": "1996",
      "journal-title": "Science"
    },
    {
      "key": "ja991755cb00002/ja991755cb00002_2",
      "first-page": "1324",
      "volume": "97",
      "author": "Ma J. C.",
      "year": "1997",
      "journal-title": "Chem. Rev."
    },
    {
      "key": "ja991755cb00003/ja991755cb00003_1",
      "doi-asserted-by": "crossref",
      "first-page": "9464",
      "DOI": "10.1073/pnas.96.17.9459",
      "volume": "96",
      "author": "Gallivan J. P.",
      "year": "1999",
      "journal-title": "Proc. Natl. Acad. Sci. U.S.A."
    },
    {
      "key": "ja991755cb00003/ja991755cb00003_2",
      "doi-asserted-by": "crossref",
      "first-page": "717",
      "DOI": "10.1006/jmbi.1994.1022",
      "volume": "235",
      "author": "Flocco M. M.",
      "year": "1994",
      "journal-title": "J. Mol. Biol."
    },
    {
      "key": "ja991755cb00004/ja991755cb00004_1",
      "first-page": "12922",
      "volume": "119",
      "author": "No K. T.",
      "year": "1997",
      "journal-title": "J. Am. Chem. Soc."
    },
    {
      "key": "ja991755cb00004/ja991755cb00004_2",
      "doi-asserted-by": "crossref",
      "first-page": "21",
      "DOI": "10.1006/bioo.1996.1050",
      "volume": "25",
      "author": "Saigal S.",
      "year": "1997",
      "journal-title": "Bioorg. Chem."
    },
    {
      "key": "ja991755cb00004/ja991755cb00004_3",
      "first-page": "79",
      "volume": "32",
      "author": "Barril X.",
      "year": "1998",
      "journal-title": "J. Proteins"
    },
    {
      "key": "ja991755cb00004/ja991755cb00004_4",
      "doi-asserted-by": "crossref",
      "first-page": "226",
      "DOI": "10.1002/pro.5560030206",
      "volume": "3",
      "author": "Hendsch Z. S.",
      "year": "1994",
      "journal-title": "Protein Sci."
    },
    {
      "key": "ja991755cb00004/ja991755cb00004_5",
      "doi-asserted-by": "crossref",
      "first-page": "1149",
      "DOI": "10.1126/science.7761829",
      "volume": "268",
      "author": "Honig B.",
      "year": "1995",
      "journal-title": "Science"
    },
    {
      "key": "ja991755cb00004/ja991755cb00004_6",
      "doi-asserted-by": "crossref",
      "first-page": "502",
      "DOI": "10.1006/jmbi.1998.2159",
      "volume": "284",
      "author": "Elcock A. H.",
      "year": "1998",
      "journal-title": "J. Mol. Biol."
    },
    {
      "key": "ja991755cb00004/ja991755cb00004_7",
      "first-page": "736",
      "volume": "103",
      "author": "Luo R.",
      "year": "1999",
      "journal-title": "J. Phys. Chem. B"
    },
    {
      "key": "ja991755cb00005/ja991755cb00005_1",
      "doi-asserted-by": "crossref",
      "first-page": "9275",
      "DOI": "10.1021/ja00073a050",
      "volume": "115",
      "author": "Duffy E. M.",
      "year": "1993",
      "journal-title": "J. Am. Chem. Soc."
    },
    {
      "key": "ja991755cb00005/ja991755cb00005_2",
      "first-page": "3005",
      "volume": "118",
      "author": "Chipot C.",
      "year": "1996",
      "journal-title": "J. Am. Chem. Soc."
    },
    {
      "key": "ja991755cb00005/ja991755cb00005_3",
      "doi-asserted-by": "crossref",
      "first-page": "1710",
      "DOI": "10.1126/science.8378771",
      "volume": "261",
      "author": "Kumpf R. A.",
      "year": "1993",
      "journal-title": "Science"
    },
    {
      "key": "ja991755cb00005/ja991755cb00005_4",
      "first-page": "47",
      "volume": "65",
      "author": "Gao J.",
      "year": "1993",
      "journal-title": "Biophys. J."
    },
    {
      "key": "ja991755cb00005/ja991755cb00005_5",
      "doi-asserted-by": "crossref",
      "first-page": "427",
      "DOI": "10.1016/S0009-2614(99)00630-2",
      "volume": "308",
      "author": "Gaberscek M.",
      "year": "1999",
      "journal-title": "Chem. Phys. Lett."
    },
    {
      "key": "ja991755cb00005/ja991755cb00005_6",
      "doi-asserted-by": "crossref",
      "first-page": "4480",
      "DOI": "10.1021/jp984652+",
      "volume": "103",
      "author": "Eriksson M. A. L.",
      "year": "1999",
      "journal-title": "J. Phys. Chem. B"
    },
    {
      "key": "ja991755cb00006/ja991755cb00006_1",
      "doi-asserted-by": "crossref",
      "first-page": "298",
      "DOI": "10.1021/jp972563b",
      "volume": "288",
      "author": "Li J.",
      "year": "1998",
      "journal-title": "Chem. Phys. Lett."
    },
    {
      "key": "ja991755cb00006/ja991755cb00006_2",
      "doi-asserted-by": "crossref",
      "first-page": "2200",
      "DOI": "10.1021/cr960149m",
      "volume": "99",
      "author": "Cramer C. J.",
      "year": "1999",
      "journal-title": "Chem. Rev."
    },
    {
      "key": "ja991755cb00006/ja991755cb00006_3",
      "first-page": "1831",
      "volume": "102",
      "author": "Li J.",
      "year": "1998",
      "journal-title": "J. Phys. Chem. A"
    },
    {
      "key": "ja991755cb00008/ja991755cb00008_1",
      "first-page": "4178",
      "volume": "117",
      "author": "Caldwell J. W.",
      "year": "1995",
      "journal-title": "J. Am. Chem. Soc."
    },
    {
      "key": "ja991755cb00009/ja991755cb00009_1",
      "first-page": "4909",
      "volume": "103",
      "author": "Chuang Y.-Y.",
      "year": "1999",
      "journal-title": "J. Phys. Chem. A"
    },
    {
      "key": "ja991755cb00011/ja991755cb00011_1",
      "unstructured": "Gaussian 94 (Revision D.3); Frisch, M. J.; Trucks, G. W.; Schlegel, H. B.; Gill, P. M. W.; Johnson, B. G.; Robb, M. A.; Cheeseman, J. R.; Keith, T. A.; Petersson, G. A.; Montgomery, J. A.; Raghavachari, K.; Al-Laham, M. A.; Zakrzewski, V. G.; Ortiz, J. V.; Foresman, J. B.; Peng, C. Y.; Ayala, P. A.; Wong, M. W.; Andres, J. L.; Replogle, E. S.; Gomperts, R.; Martin, R. L.; Fox, D. J.; Binkley, J. S.; Defrees, D. J.; Baker, J.; Stewart, J. P.; Head-Gordon, M.; Gonzalez, C.; Pople, J. A., Ed.; Gaussian, Inc.\u2009 Pittsburgh, PA, 1995."
    },
    {
      "key": "ja991755cb00012/ja991755cb00012_1",
      "doi-asserted-by": "crossref",
      "first-page": "6129",
      "DOI": "10.1021/ja00172a038",
      "volume": "112",
      "author": "Still W. C.",
      "year": "1990",
      "journal-title": "J. Am. Chem. Soc."
    },
    {
      "key": "ja991755cb00014/ja991755cb00014_1",
      "doi-asserted-by": "crossref",
      "first-page": "1088",
      "DOI": "10.1002/jcc.540120905",
      "volume": "12",
      "author": "Silla E.",
      "year": "1991",
      "journal-title": "J. Comput. Chem."
    },
    {
      "key": "ja991755cb00015/ja991755cb00015_1",
      "doi-asserted-by": "crossref",
      "first-page": "838",
      "DOI": "10.1126/science.229.4716.838",
      "volume": "229",
      "author": "Rose G. D.",
      "year": "1985",
      "journal-title": "Science"
    },
    {
      "key": "ja991755cb00016/ja991755cb00016_1",
      "first-page": "11243",
      "volume": "118",
      "author": "We",
      "year": "1996",
      "journal-title": "J. Am. Chem. Soc."
    },
    {
      "key": "ja991755cb00018/ja991755cb00018_1",
      "doi-asserted-by": "crossref",
      "first-page": "479",
      "DOI": "10.1021/ja00288a035",
      "volume": "107",
      "author": "Deakyne C. A.",
      "year": "1985",
      "journal-title": "J. Am. Chem. Soc."
    },
    {
      "key": "ja991755cb00019/ja991755cb00019_1",
      "first-page": "457",
      "volume": "1",
      "author": "Previous",
      "year": "1997",
      "journal-title": "Curr. Opin. Chem. Biol."
    },
    {
      "key": "ja991755cb00020/ja991755cb00020_1",
      "volume-title": "a study of a similar system using molecular mechanics methods, Kollman found that relaxing the constraints of the sort involved here diminished the binding constant by a factor of 30",
      "author": "For"
    },
    {
      "key": "ja991755cb00021/ja991755cb00021_1",
      "doi-asserted-by": "crossref",
      "first-page": "226",
      "DOI": "10.1002/prot.340200303",
      "volume": "20",
      "author": "Rost B.",
      "year": "1994",
      "journal-title": "Proteins"
    },
    {
      "key": "ja991755cb00022/ja991755cb00022_1",
      "doi-asserted-by": "crossref",
      "first-page": "87",
      "DOI": "10.1126/science.278.5335.82",
      "volume": "278",
      "author": "Dahiyat B. I.",
      "year": "1997",
      "journal-title": "Science"
    }
  ],
  "container-title": "Journal of the American Chemical Society",
  "original-title": [],
  "language": "en",
  "link": [
    {
      "URL": "https://pubs.acs.org/doi/pdf/10.1021/ja991755c",
      "content-type": "unspecified",
      "content-version": "vor",
      "intended-application": "similarity-checking"
    }
  ],
  "deposited": {
    "date-parts": [
      [
        2023,
        3,
        30
      ]
    ],
    "date-time": "2023-03-30T23:17:41Z",
    "timestamp": 1680218261000
  },
  "score": 1,
  "resource": {
    "primary": {
      "URL": "https://pubs.acs.org/doi/10.1021/ja991755c"
    }
  },
  "subtitle": [],
  "short-title": [],
  "issued": {
    "date-parts": [
      [
        2000,
        1,
        21
      ]
    ]
  },
  "references-count": 33,
  "journal-issue": {
    "issue": "5",
    "published-print": {
      "date-parts": [
        [
          2000,
          2,
          1
        ]
      ]
    }
  },
  "alternative-id": [
    "10.1021/ja991755c"
  ],
  "URL": "http://dx.doi.org/10.1021/ja991755c",
  "relation": {},
  "ISSN": [
    "0002-7863",
    "1520-5126"
  ],
  "subject": [],
  "container-title-short": "J. Am. Chem. Soc.",
  "published": {
    "date-parts": [
      [
        2000,
        1,
        21
      ]
    ]
  }
}