DOI: 10.1021/ct700053u. Molecular Dynamics Simulations of Proteins: Can the Explicit Water Model Be Varied?

Molecular Dynamics Simulations of Proteins: Can the Explicit Water Model Be Varied?

10.1021/ct700053u

Crossref journal-article

American Chemical Society (ACS)

Journal of Chemical Theory and Computation (316)

Bibliography

Nutt, D. R., & Smith, J. C. (2007). Molecular Dynamics Simulations of Proteins:â Can the Explicit Water Model Be Varied? Journal of Chemical Theory and Computation, 3(4), 1550â1560.

Authors 2

David R. Nutt (first)
Jeremy C. Smith (additional)

References 62 Referenced 65

10.1146/annurev.bb.20.060191.003045 / Annu. Rev. Biophys. Biophys. Chem. by Teeter M. M. (1991)
10.1002/jcc.540040211 / J. Comput. Chem. by Brooks B. R. (1983)
10.1021/ja00315a052 / J. Am. Chem. Soc. by Weiner S. J. (1984)
10.1002/bip.360230807 / Biopolymers by Hermans J. (1984)
10.1021/ja9621760 / J. Am. Chem. Soc. by Jorgensen W. L. (1996)
{'key': 'ct700053ub00006/ct700053ub00006_1', 'first-page': '462', 'volume': '77', 'author': 'Millot C.', 'year': '1992', 'journal-title': 'J. Mol. Phys.'} / J. Mol. Phys. by Millot C. (1992)
10.1021/jp972578+ / J. Phys. Chem. A by Millot C. (1998)
{'key': 'ct700053ub00008/ct700053ub00008_1', 'first-page': '807', 'volume': '117', 'author': 'Nutt D. R.', 'year': '2002', 'journal-title': 'J. Chem. Phys.'} / J. Chem. Phys. by Nutt D. R. (2002)
10.1021/jp9716851 / J. Phys. Chem. A by Hodges M. P. (1997)
{'key': 'ct700053ub00010/ct700053ub00010_1', 'first-page': '12096', 'volume': '110', 'author': 'Engkvist O.', 'year': '1999', 'journal-title': 'J. Chem. Phys.'} / J. Chem. Phys. by Engkvist O. (1999)
10.1021/la0255370 / J. Langmuir by Sadtchenko V. (2002)
{'key': 'ct700053ub00012/ct700053ub00012_1', 'first-page': '8720', 'volume': '20', 'author': 'Nutt D. R.', 'year': '2004', 'journal-title': 'J. Langmuir'} / J. Langmuir by Nutt D. R. (2004)
10.1063/1.445869 / J. Chem. Phys. by Jorgensen W. L. (1983)
10.1063/1.481505 / J. Chem. Phys. by Mahoney M. W. (2000)
{'key': 'ct700053ub00015/ct700053ub00015_1', 'volume-title': 'Intermolecular Forces', 'author': 'Berendsen H. J. C.', 'year': '1981'} / Intermolecular Forces by Berendsen H. J. C. (1981)
{'key': 'ct700053ub00016/ct700053ub00016_1', 'first-page': '6271', 'volume': '91', 'author': 'Berendsen H. J. C.', 'year': '1987', 'journal-title': 'J. Phys. Chem.'} / J. Phys. Chem. by Berendsen H. J. C. (1987)
10.1063/1.1681229 / J. Chem. Phys. by Stillinger F. H. (1974)
10.1016/S0167-7322(02)00094-6 / J. Mol. Liq. by Guillot B. (2002)
10.1021/ja00172a038 / J. Am. Chem. Soc. by Still W. C. (1990)
10.1021/jp9521621 / J. Phys. Chem. by Schaefer M. (1996)
{'key': 'ct700053ub00021/ct700053ub00021_1', 'first-page': '1356', 'volume': '24', 'author': 'Lee M. S.', 'year': '2003', 'journal-title': 'J. Comput. Chem.'} / J. Comput. Chem. by Lee M. S. (2003)
10.1016/j.jmb.2006.06.022 / J. Mol. Biol. by Koppole S. (2006)
{'key': 'ct700053ub00023/ct700053ub00023_1', 'volume-title': 'Harvard University', 'author': 'Reiher W. E.', 'year': '1985'} / Harvard University by Reiher W. E. (1985)
{'key': 'ct700053ub00024/ct700053ub00024_1', 'first-page': '1921', 'volume': '105', 'author': 'Neria E.', 'year': '1996', 'journal-title': 'J. Chem. Phys.'} / J. Chem. Phys. by Neria E. (1996)
{'key': 'ct700053ub00025/ct700053ub00025_1', 'first-page': '3616', 'volume': '102', 'author': 'MacKerell A. D., Jr.', 'year': '1998', 'journal-title': 'J. Phys. Chem. B'} / J. Phys. Chem. B by MacKerell A. D., Jr. (1998)
10.1021/jp003020w / J. Phys. Chem. A by Mark P. (2001)
10.1002/jcc.20090 / J. Comput. Chem. by Oostenbrink C. (2004)
{'key': 'ct700053ub00028/ct700053ub00028_1', 'first-page': '678', 'volume': '7', 'author': 'Geerke D. P.', 'year': '2006', 'journal-title': 'Phys. Chem. Chem. Phys.'} / Phys. Chem. Chem. Phys. by Geerke D. P. (2006)
{'key': 'ct700053ub00029/ct700053ub00029_1', 'first-page': '1057', 'volume': '23', 'author': 'Price D. J.', 'year': '2002', 'journal-title': 'III J. Comput. Chem.'} / III J. Comput. Chem. by Price D. J. (2002)
10.1063/1.1587119 / J. Chem. Phys. by Shirts M. R. (2003)
{'key': 'ct700053ub00031/ct700053ub00031_1', 'first-page': '16538', 'volume': '109', 'author': 'Kim B.', 'year': '2005', 'journal-title': 'J. Phys. Chem. B'} / J. Phys. Chem. B by Kim B. (2005)
10.1063/1.1877132 / J. Chem. Phys. by Shirts M. R. (2005)
10.1021/jp0641029 / J. Phys. Chem. B by Hess B. (2006)
10.1063/1.1862245 / J. Chem. Phys. by Vega C. (2005)
10.1063/1.1680328 / J. Chem. Phys. by Clough S. A. (1973)
{'key': 'ct700053ub00036/ct700053ub00036_1', 'first-page': '9678', 'volume': '120', 'author': 'Horn H. W.', 'year': '2004', 'journal-title': 'J. Chem. Phys.'} / J. Chem. Phys. by Horn H. W. (2004)
10.1063/1.1931662 / J. Chem. Phys. by Abascal J. L. F. (2005)
10.1063/1.1940033 / J. Chem. Phys. by Paricaud P. (2005)
{'key': 'ct700053ub00039/ct700053ub00039_1', 'volume-title': 'Issue 6', 'author': 'Amos R. D.', 'year': '1995'} / Issue 6 by Amos R. D. (1995)
10.1016/0021-9991(77)90098-5 / J. Comp. Phys. by Ryckaert J. P. (1977)
{'key': 'ct700053ub00041/ct700053ub00041_1', 'first-page': '9548', 'volume': '121', 'author': 'Wan S.', 'year': '2004', 'journal-title': 'J. Chem. Phys.'} / J. Chem. Phys. by Wan S. (2004)
{'key': 'ct700053ub00042/ct700053ub00042_1', 'first-page': '6325', 'volume': '79', 'author': 'Brooks C. L.', 'year': '1983', 'journal-title': 'J. Chem. Phys.'} / J. Chem. Phys. by Brooks C. L. (1983)
10.1002/jcc.20284 / J. Comput. Chem. by Price D. J. (2005)
{'key': 'ct700053ub00044/ct700053ub00044_1', 'first-page': '1426', 'volume': '22', 'author': 'Zwanzig R. W.', 'year': '1954', 'journal-title': 'J. Chem. Phys.'} / J. Chem. Phys. by Zwanzig R. W. (1954)
10.1063/1.455539 / J. Chem. Phys. by Straatsma T. P. (1988)
10.1073/pnas.97.7.3171 / Proc. Natl. Acad. Sci. by Jelsch C. (2000)
10.1021/ct0502256 / J. Chem. Theory Comput. by van der Spoel D. (2006)
{'key': 'ct700053ub00048/ct700053ub00048_1', 'first-page': '10560', 'volume': '95', 'author': 'MacKerrell A. D.', 'year': '1991', 'journal-title': 'J. Phys. Chem.'} / J. Phys. Chem. by MacKerrell A. D. (1991)
10.1063/1.462433 / J. Phys. Chem. by Guo H. (1992)
10.1016/0166-1280(94)80096-0 / J. Mol. Struct. (Theochem) by Baudry J. (1994)
{'key': 'ct700053ub00051/ct700053ub00051_1', 'first-page': '3949', 'volume': '100', 'author': 'Han W.-G.', 'year': '1996', 'journal-title': 'J. Phys. Chem.'} / J. Phys. Chem. by Han W.-G. (1996)
10.1021/jp011042s / J. Phys. Chem. B by Buck M. (2001)
{'key': 'ct700053ub00053/ct700053ub00053_1', 'first-page': '9829', 'volume': '109', 'author': 'Mennucci B.', 'year': '2005', 'journal-title': 'J. Phys. Chem. B'} / J. Phys. Chem. B by Mennucci B. (2005)
{'key': 'ct700053ub00054/ct700053ub00054_1', 'first-page': '387', 'volume': '46', 'author': 'Kitano M.', 'year': '1973', 'journal-title': 'Bull. Chem. Soc. Jpn.'} / Bull. Chem. Soc. Jpn. by Kitano M. (1973)
{'key': 'ct700053ub00055/ct700053ub00055_1', 'first-page': '16081', 'volume': '110', 'author': 'Kelly C. P.', 'year': '2006', 'journal-title': 'J. Phys. Chem. B'} / J. Phys. Chem. B by Kelly C. P. (2006)
10.1063/1.2201698 / J. Chem. Phys. by Kastenholz M. A. (2006)
10.1021/ja00214a002 / J. Am. Chem. Soc. by Jorgensen W. L. (1988)
10.1021/jp066904+ / J. Phys. Chem. B by McLain S. E. (2006)
{'key': 'ct700053ub00059/ct700053ub00059_1', 'first-page': '948', 'volume': '284', 'author': 'Fellers R. S.', 'year': '1999', 'journal-title': 'J. Science'} / J. Science by Fellers R. S. (1999)
10.1021/bi00594a030 / Biochemistry by Wolfenden R. (1978)
10.1021/cr60306a003 / J. Chem. Rev. by Wilhelm E. (1977)
10.1139/v72-022 / Can. J. Chem. by Wauchope R. D. (1972)

Dates

Type	When
Created	18 years, 3 months ago (May 25, 2007, 8 a.m.)
Deposited	2 years, 5 months ago (March 15, 2023, 1:21 a.m.)
Indexed	16 hours, 2 minutes ago (Aug. 29, 2025, 6:48 a.m.)
Issued	18 years, 3 months ago (May 25, 2007)
Published	18 years, 3 months ago (May 25, 2007)
Published Online	18 years, 3 months ago (May 25, 2007)
Published Print	18 years, 1 month ago (July 1, 2007)

Funders 0

None

BibTeX

@article{Nutt_2007, title={Molecular Dynamics Simulations of Proteins: Can the Explicit Water Model Be Varied?}, volume={3}, ISSN={1549-9626}, url={http://dx.doi.org/10.1021/ct700053u}, DOI={10.1021/ct700053u}, number={4}, journal={Journal of Chemical Theory and Computation}, publisher={American Chemical Society (ACS)}, author={Nutt, David R. and Smith, Jeremy C.}, year={2007}, month=may, pages={1550–1560} }

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      "key": "ct700053ub00006/ct700053ub00006_1",
      "first-page": "462",
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      "year": "1998",
      "journal-title": "J. Phys. Chem. A"
    },
    {
      "key": "ct700053ub00008/ct700053ub00008_1",
      "first-page": "807",
      "volume": "117",
      "author": "Nutt D. R.",
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      "first-page": "9168",
      "DOI": "10.1021/jp9716851",
      "volume": "101",
      "author": "Hodges M. P.",
      "year": "1997",
      "journal-title": "J. Phys. Chem. A"
    },
    {
      "key": "ct700053ub00010/ct700053ub00010_1",
      "first-page": "12096",
      "volume": "110",
      "author": "Engkvist O.",
      "year": "1999",
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    },
    {
      "key": "ct700053ub00011/ct700053ub00011_1",
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      "first-page": "4636",
      "DOI": "10.1021/la0255370",
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      "author": "Sadtchenko V.",
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      "key": "ct700053ub00012/ct700053ub00012_1",
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    },
    {
      "key": "ct700053ub00034/ct700053ub00034_1",
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      "first-page": "114507",
      "DOI": "10.1063/1.1862245",
      "volume": "122",
      "author": "Vega C.",
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    },
    {
      "key": "ct700053ub00035/ct700053ub00035_1",
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      "first-page": "2259",
      "DOI": "10.1063/1.1680328",
      "volume": "59",
      "author": "Clough S. A.",
      "year": "1973",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "ct700053ub00036/ct700053ub00036_1",
      "first-page": "9678",
      "volume": "120",
      "author": "Horn H. W.",
      "year": "2004",
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      "first-page": "234511",
      "DOI": "10.1063/1.1931662",
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      "author": "Abascal J. L. F.",
      "year": "2005",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "ct700053ub00038/ct700053ub00038_1",
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      "first-page": "244511",
      "DOI": "10.1063/1.1940033",
      "volume": "122",
      "author": "Paricaud P.",
      "year": "2005",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "ct700053ub00039/ct700053ub00039_1",
      "volume-title": "Issue 6",
      "author": "Amos R. D.",
      "year": "1995"
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      "key": "ct700053ub00040/ct700053ub00040_1",
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      "first-page": "341",
      "DOI": "10.1016/0021-9991(77)90098-5",
      "volume": "23",
      "author": "Ryckaert J. P.",
      "year": "1977",
      "journal-title": "J. Comp. Phys."
    },
    {
      "key": "ct700053ub00041/ct700053ub00041_1",
      "first-page": "9548",
      "volume": "121",
      "author": "Wan S.",
      "year": "2004",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "ct700053ub00042/ct700053ub00042_1",
      "first-page": "6325",
      "volume": "79",
      "author": "Brooks C. L.",
      "year": "1983",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "ct700053ub00043/ct700053ub00043_1",
      "doi-asserted-by": "crossref",
      "first-page": "1541",
      "DOI": "10.1002/jcc.20284",
      "volume": "26",
      "author": "Price D. J.",
      "year": "2005",
      "journal-title": "J. Comput. Chem."
    },
    {
      "key": "ct700053ub00044/ct700053ub00044_1",
      "first-page": "1426",
      "volume": "22",
      "author": "Zwanzig R. W.",
      "year": "1954",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "ct700053ub00045/ct700053ub00045_1",
      "doi-asserted-by": "crossref",
      "first-page": "5886",
      "DOI": "10.1063/1.455539",
      "volume": "89",
      "author": "Straatsma T. P.",
      "year": "1988",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "ct700053ub00046/ct700053ub00046_1",
      "doi-asserted-by": "crossref",
      "first-page": "3176",
      "DOI": "10.1073/pnas.97.7.3171",
      "volume": "97",
      "author": "Jelsch C.",
      "year": "2000",
      "journal-title": "Proc. Natl. Acad. Sci."
    },
    {
      "key": "ct700053ub00047/ct700053ub00047_1",
      "doi-asserted-by": "crossref",
      "first-page": "11",
      "DOI": "10.1021/ct0502256",
      "volume": "2",
      "author": "van der Spoel D.",
      "year": "2006",
      "journal-title": "J. Chem. Theory Comput."
    },
    {
      "key": "ct700053ub00048/ct700053ub00048_1",
      "first-page": "10560",
      "volume": "95",
      "author": "MacKerrell A. D.",
      "year": "1991",
      "journal-title": "J. Phys. Chem."
    },
    {
      "key": "ct700053ub00049/ct700053ub00049_1",
      "doi-asserted-by": "crossref",
      "first-page": "7287",
      "DOI": "10.1063/1.462433",
      "volume": "96",
      "author": "Guo H.",
      "year": "1992",
      "journal-title": "J. Phys. Chem."
    },
    {
      "key": "ct700053ub00050/ct700053ub00050_1",
      "doi-asserted-by": "crossref",
      "first-page": "113",
      "DOI": "10.1016/0166-1280(94)80096-0",
      "volume": "308",
      "author": "Baudry J.",
      "year": "1994",
      "journal-title": "J. Mol. Struct. (Theochem)"
    },
    {
      "key": "ct700053ub00051/ct700053ub00051_1",
      "first-page": "3949",
      "volume": "100",
      "author": "Han W.-G.",
      "year": "1996",
      "journal-title": "J. Phys. Chem."
    },
    {
      "key": "ct700053ub00052/ct700053ub00052_1",
      "doi-asserted-by": "crossref",
      "first-page": "11015",
      "DOI": "10.1021/jp011042s",
      "volume": "105",
      "author": "Buck M.",
      "year": "2001",
      "journal-title": "J. Phys. Chem. B"
    },
    {
      "key": "ct700053ub00053/ct700053ub00053_1",
      "first-page": "9829",
      "volume": "109",
      "author": "Mennucci B.",
      "year": "2005",
      "journal-title": "J. Phys. Chem. B"
    },
    {
      "key": "ct700053ub00054/ct700053ub00054_1",
      "first-page": "387",
      "volume": "46",
      "author": "Kitano M.",
      "year": "1973",
      "journal-title": "Bull. Chem. Soc. Jpn."
    },
    {
      "key": "ct700053ub00055/ct700053ub00055_1",
      "first-page": "16081",
      "volume": "110",
      "author": "Kelly C. P.",
      "year": "2006",
      "journal-title": "J. Phys. Chem. B"
    },
    {
      "key": "ct700053ub00056/ct700053ub00056_1",
      "doi-asserted-by": "crossref",
      "first-page": "224501",
      "DOI": "10.1063/1.2201698",
      "volume": "124",
      "author": "Kastenholz M. A.",
      "year": "2006",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "ct700053ub00057/ct700053ub00057_1",
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      "first-page": "1666",
      "DOI": "10.1021/ja00214a002",
      "volume": "110",
      "author": "Jorgensen W. L.",
      "year": "1988",
      "journal-title": "J. Am. Chem. Soc."
    },
    {
      "key": "ct700053ub00058/ct700053ub00058_1",
      "doi-asserted-by": "crossref",
      "first-page": "21258",
      "DOI": "10.1021/jp066904+",
      "volume": "110",
      "author": "McLain S. E.",
      "year": "2006",
      "journal-title": "J. Phys. Chem. B"
    },
    {
      "key": "ct700053ub00059/ct700053ub00059_1",
      "first-page": "948",
      "volume": "284",
      "author": "Fellers R. S.",
      "year": "1999",
      "journal-title": "J. Science"
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    {
      "key": "ct700053ub00060/ct700053ub00060_1",
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      "first-page": "204",
      "DOI": "10.1021/bi00594a030",
      "volume": "17",
      "author": "Wolfenden R.",
      "year": "1978",
      "journal-title": "Biochemistry"
    },
    {
      "key": "ct700053ub00061/ct700053ub00061_1",
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      "first-page": "262",
      "DOI": "10.1021/cr60306a003",
      "volume": "77",
      "author": "Wilhelm E.",
      "year": "1977",
      "journal-title": "J. Chem. Rev."
    },
    {
      "key": "ct700053ub00062/ct700053ub00062_1",
      "doi-asserted-by": "crossref",
      "first-page": "133",
      "DOI": "10.1139/v72-022",
      "volume": "50",
      "author": "Wauchope R. D.",
      "year": "1972",
      "journal-title": "Can. J. Chem."
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