DOI: 10.1021/ct700143s. Spontaneous Formation of KCl Aggregates in Biomolecular Simulations: A Force Field Issue?

Spontaneous Formation of KCl Aggregates in Biomolecular Simulations: A Force Field Issue?

10.1021/ct700143s

Crossref journal-article

American Chemical Society (ACS)

Journal of Chemical Theory and Computation (316)

Bibliography

Auffinger, P., Cheatham, T. E., & Vaiana, A. C. (2007). Spontaneous Formation of KCl Aggregates in Biomolecular Simulations: A Force Field Issue? Journal of Chemical Theory and Computation, 3(5), 1851â1859.

Authors 3

Pascal Auffinger (first)
Thomas E. Cheatham (additional)
Andrea C. Vaiana (additional)

References 66 Referenced 156

{'key': 'ct700143sb00001/ct700143sb00001_1', 'volume-title': 'Nucleic acid solvation:\u2009 From outside to insight. Curr. Opin. Struct. Biol', 'author': 'Auffinger P.', 'year': '2007'} / Nucleic acid solvation: From outside to insight. Curr. Opin. Struct. Biol by Auffinger P. (2007)
10.1021/j100384a009 / J. Phys. Chem. by Åqvist J (1990)
{'key': 'ct700143sb00003/ct700143sb00003_1', 'first-page': '3765', 'volume': '100', 'author': 'Smith D. E.', 'year': '1994', 'journal-title': 'J. Chem. Phys.'} / J. Chem. Phys. by Smith D. E. (1994)
10.1016/S0006-3495(95)80264-X / Biophys. J. by Roux B. (1995)
10.1021/jp964080y / J. Phys. Chem. A by Peng Z. (1997)
{'key': 'ct700143sb00006/ct700143sb00006_1', 'first-page': '1509', 'volume': '2', 'author': 'Jensen K. P.', 'year': '2006', 'journal-title': 'J. Chem. Theory Comput.'} / J. Chem. Theory Comput. by Jensen K. P. (2006)
10.1002/jcc.10417 / J. Comput. Chem. by Patra M. (2004)
10.1016/0009-2614(95)00065-C / Chem. Phys. Lett. by Auffinger P. (1995)
10.1021/ja034550j / J. Am. Chem. Soc. by Mazur A. K (2003)
10.1016/j.sbi.2004.05.001 / Curr. Opin. Struct. Biol. by Cheatham T. E (2004)
10.1021/ja0629460 / J. Am. Chem. Soc. by Savelyev A. (2006)
10.1016/j.biochi.2006.06.006 / Biochimie by Vaiana A. C. (2006)
10.1021/ja070207t / J. Am. Chem. Soc. by Savelyev A. (2007)
{'key': 'ct700143sb00014/ct700143sb00014_1', 'volume-title': 'Solubilities of Inorganic and Organic Compounds', 'author': 'Stephen H.', 'year': '1963'} / Solubilities of Inorganic and Organic Compounds by Stephen H. (1963)
10.1016/S0166-1280(01)00607-8 / J. Mol. Struct. by Vieira D. S. (2002)
10.1002/jcc.20148 / J. Comput. Chem. by Case D. A. (2005)
{'key': 'ct700143sb00017/ct700143sb00017_1', 'first-page': '58', 'volume': '99', 'author': 'Dang L. X.', 'year': '1995', 'journal-title': 'J. Phys. Chem.'} / J. Phys. Chem. by Dang L. X. (1995)
10.1006/jmbi.2000.3894 / J. Mol. Biol. by Auffinger P. (2000)
10.1016/j.str.2004.02.015 / Structure by Auffinger P. (2004)
10.1006/jmbi.2000.4360 / J. Mol. Biol. by Auffinger P. (2001)
10.1016/j.jmb.2003.10.057 / J. Mol. Biol. by Auffinger P. (2004)
{'key': 'ct700143sb00022/ct700143sb00022_1', 'first-page': '6271', 'volume': '97', 'author': 'Berendsen H. J. C.', 'year': '1987', 'journal-title': 'J. Phys. Chem.'} / J. Phys. Chem. by Berendsen H. J. C. (1987)
10.1021/ja00124a002 / J. Am. Chem. Soc. by Cornell W. D. (1995)
{'key': 'ct700143sb00024/ct700143sb00024_1', 'first-page': '6960', 'volume': '117', 'author': 'Dang L. X', 'year': '1995', 'journal-title': 'J. Am. Chem. Soc.'} / J. Am. Chem. Soc. by Dang L. X (1995)
Case, D.; Darden, T. A.; Cheatham, T. E.; Simmerling, C. L.; Wang, J.; Duke, R. E.; Luo, R.; Merz, K. M.; Wang, B.; Pearlman, D. A.; Crowley, M.; Brozell, S.; Tsui, V.; Gohlke, H.; Mongan, J.; Hornak, V.; Cui, G.; Beroza, P.; Schafmeister, C.; Caldwell, J. W.; Ross, W. S.; Kollman, P. A.AMBER 8; University of California: San Francisco, CA, 2004.
10.1016/S0969-2126(99)80033-1 / Structure by Darden T. (1999)
10.1016/S0301-0104(01)00279-8 / Chem. Phys. by Degrève L. (2001)
10.1021/cr00090a003 / Chem. Rev. by Marcus Y (1988)
10.1007/s007060170016 / Monatsh. Chem. by Ohtaki H (2001)
10.1016/S0006-3495(99)77023-2 / Biophys. J. by Feig M. (1999)
10.1016/S1074-5521(03)00121-2 / Chem. Biol. by Auffinger P. (2003)
10.1006/jmbi.1997.1022 / J. Mol. Biol. by Auffinger P. (1997)
10.1080/0026897031000092256 / Mol. Phys. by Degrève L. (2003)
10.1021/jp026677l / J. Phys. Chem. B by Egorov A. V. (2003)
{'key': 'ct700143sb00035/ct700143sb00035_1', 'first-page': '217', 'volume': '111', 'author': 'Du H.', 'year': '2007', 'journal-title': 'J. Phys. Chem. B'} / J. Phys. Chem. B by Du H. (2007)
10.1063/1.479783 / J. Chem. Phys. by Degrève L. (1999)
10.1016/S0167-7322(00)00122-7 / J. Mol. Liquids by Degrève L. (2000)
10.1021/jp961317h / J. Phys. Chem. by Lyubartsev A. P. (1996)
10.1063/1.1314341 / J. Chem. Phys. by Koneshan S. (2000)
10.1063/1.1387447 / J. Chem. Phys. by Chowdhuri S. (2001)
10.1103/PhysRevE.65.041202 / Phys. Rev. E by Lyubartsev A. P. (2002)
10.1016/j.fluid.2004.01.013 / Fluid Phase Equilib. by Uchida H. (2004)
10.1021/jp0641583 / J. Phys. Chem. B by Bouazizi S. (2006)
{'key': 'ct700143sb00044/ct700143sb00044_1', 'first-page': '8920', 'volume': '110', 'author': 'Wick C. D.', 'year': '2006', 'journal-title': 'J. Phys. Chem. B'} / J. Phys. Chem. B by Wick C. D. (2006)
{'key': 'ct700143sb00045/ct700143sb00045_1', 'first-page': '6478', 'volume': '111', 'author': 'Chen A. A.', 'year': '2007', 'journal-title': 'J. Phys. Chem. B'} / J. Phys. Chem. B by Chen A. A. (2007)
{'key': 'ct700143sb00046/ct700143sb00046_1', 'first-page': '4720', 'volume': '103', 'author': 'Chang T.-M.', 'year': '1999', 'journal-title': 'J. Phys. Chem. B'} / J. Phys. Chem. B by Chang T.-M. (1999)
10.1021/ja037005r / J. Am. Chem. Soc. by Grossfield A. (2003)
10.1080/00268970410001711904 / Mol. Phys. by Cavallari M. (2004)
{'key': 'ct700143sb00049/ct700143sb00049_1', 'first-page': '23654', 'volume': '110', 'author': 'Dang L. X.', 'year': '2006', 'journal-title': 'J. Phys. Chem. B'} / J. Phys. Chem. B by Dang L. X. (2006)
10.1021/jp056043p / J. Phys. Chem. B by Lamoureux G. (2006)
10.1002/jcc.20291 / J. Comput. Chem. by Van Der Spoel D. (2005)
10.1021/ja00316a013 / J. Am. Chem. Soc. by Chandrasekhar J. (1984)
10.1021/ja00311a112 / J. Am. Chem. Soc. by Lybrand T. P. (1985)
10.1021/jp0635258 / J. Phys. Chem. B by Gavryushov S. (2006)
10.1073/pnas.0406435101 / Proc. Natl. Acad. Sci. U.S.A. by Ponomarev S. Y. (2004)
10.1093/nar/gkh765 / Nucleic Acids Res. by Varnai P. (2004)
{'key': 'ct700143sb00057/ct700143sb00057_1', 'first-page': '576', 'volume-title': 'Handbook of RNA Biochemistry', 'author': 'Auffinger P.', 'year': '2005'} / Handbook of RNA Biochemistry by Auffinger P. (2005)
10.1002/jcc.20156 / J. Comput. Chem. by Donnini S. (2005)
10.1529/biophysj.105.079368 / Biophys. J. by Krasovska M. V. (2006)
10.1103/PhysRevLett.92.040801 / Phys. Rev. Lett. by Zahn D (2004)
10.1038/441168a / Nature by Debenedetti P. G (2006)
10.1103/PhysRevE.72.012602 / Phys. Rev. E by Yang Y. (2005)
10.1063/1.2431363 / J. Chem. Phys. by Yang Y. (2007)
10.1021/ct6001708 / J. Chem. Theory Comput. by Murdock S. E. (2006)
10.1007/s00214-005-0054-4 / Theor. Chem. Acc. by Glezakou V. (2006)
10.1038/nature02943 / Nature by Noskov S. Y. (2004)

Dates

Type	When
Created	18 years ago (Aug. 18, 2007, 9 a.m.)
Deposited	2 years, 5 months ago (March 14, 2023, 11:56 p.m.)
Indexed	1 month, 3 weeks ago (July 11, 2025, 6:48 a.m.)
Issued	18 years ago (Aug. 18, 2007)
Published	18 years ago (Aug. 18, 2007)
Published Online	18 years ago (Aug. 18, 2007)
Published Print	18 years ago (Sept. 1, 2007)

Funders 0

None

BibTeX

@article{Auffinger_2007, title={Spontaneous Formation of KCl Aggregates in Biomolecular Simulations: A Force Field Issue?}, volume={3}, ISSN={1549-9626}, url={http://dx.doi.org/10.1021/ct700143s}, DOI={10.1021/ct700143s}, number={5}, journal={Journal of Chemical Theory and Computation}, publisher={American Chemical Society (ACS)}, author={Auffinger, Pascal and Cheatham, Thomas E. and Vaiana, Andrea C.}, year={2007}, month=aug, pages={1851–1859} }

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      "first-page": "7859",
      "DOI": "10.1021/ja034550j",
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      "author": "Mazur A. K",
      "year": "2003",
      "journal-title": "J. Am. Chem. Soc."
    },
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      "DOI": "10.1021/ja0629460",
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      "author": "Savelyev A.",
      "year": "2006",
      "journal-title": "J. Am. Chem. Soc."
    },
    {
      "key": "ct700143sb00012/ct700143sb00012_1",
      "doi-asserted-by": "crossref",
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      "author": "Case D. A.",
      "year": "2005",
      "journal-title": "J. Comput. Chem."
    },
    {
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      "author": "Dang L. X.",
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    },
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      "key": "ct700143sb00018/ct700143sb00018_1",
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      "first-page": "205",
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      "volume": "265",
      "author": "Degr\u00e8ve L.",
      "year": "2001",
      "journal-title": "Chem. Phys."
    },
    {
      "key": "ct700143sb00028/ct700143sb00028_1",
      "doi-asserted-by": "crossref",
      "first-page": "1498",
      "DOI": "10.1021/cr00090a003",
      "volume": "88",
      "author": "Marcus Y",
      "year": "1988",
      "journal-title": "Chem. Rev."
    },
    {
      "key": "ct700143sb00029/ct700143sb00029_1",
      "doi-asserted-by": "crossref",
      "first-page": "1268",
      "DOI": "10.1007/s007060170016",
      "volume": "132",
      "author": "Ohtaki H",
      "year": "2001",
      "journal-title": "Monatsh. Chem."
    },
    {
      "key": "ct700143sb00030/ct700143sb00030_1",
      "doi-asserted-by": "crossref",
      "first-page": "1781",
      "DOI": "10.1016/S0006-3495(99)77023-2",
      "volume": "77",
      "author": "Feig M.",
      "year": "1999",
      "journal-title": "Biophys. J."
    },
    {
      "key": "ct700143sb00031/ct700143sb00031_1",
      "doi-asserted-by": "crossref",
      "first-page": "561",
      "DOI": "10.1016/S1074-5521(03)00121-2",
      "volume": "10",
      "author": "Auffinger P.",
      "year": "2003",
      "journal-title": "Chem. Biol."
    },
    {
      "key": "ct700143sb00032/ct700143sb00032_1",
      "doi-asserted-by": "crossref",
      "first-page": "341",
      "DOI": "10.1006/jmbi.1997.1022",
      "volume": "269",
      "author": "Auffinger P.",
      "year": "1997",
      "journal-title": "J. Mol. Biol."
    },
    {
      "key": "ct700143sb00033/ct700143sb00033_1",
      "doi-asserted-by": "crossref",
      "first-page": "1453",
      "DOI": "10.1080/0026897031000092256",
      "volume": "101",
      "author": "Degr\u00e8ve L.",
      "year": "2003",
      "journal-title": "Mol. Phys."
    },
    {
      "key": "ct700143sb00034/ct700143sb00034_1",
      "doi-asserted-by": "crossref",
      "first-page": "3242",
      "DOI": "10.1021/jp026677l",
      "volume": "107",
      "author": "Egorov A. V.",
      "year": "2003",
      "journal-title": "J. Phys. Chem. B"
    },
    {
      "key": "ct700143sb00035/ct700143sb00035_1",
      "first-page": "217",
      "volume": "111",
      "author": "Du H.",
      "year": "2007",
      "journal-title": "J. Phys. Chem. B"
    },
    {
      "key": "ct700143sb00036/ct700143sb00036_1",
      "doi-asserted-by": "crossref",
      "first-page": "5156",
      "DOI": "10.1063/1.479783",
      "volume": "111",
      "author": "Degr\u00e8ve L.",
      "year": "1999",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "ct700143sb00037/ct700143sb00037_1",
      "doi-asserted-by": "crossref",
      "first-page": "232",
      "DOI": "10.1016/S0167-7322(00)00122-7",
      "volume": "87",
      "author": "Degr\u00e8ve L.",
      "year": "2000",
      "journal-title": "J. Mol. Liquids"
    },
    {
      "key": "ct700143sb00038/ct700143sb00038_1",
      "doi-asserted-by": "crossref",
      "first-page": "16418",
      "DOI": "10.1021/jp961317h",
      "volume": "100",
      "author": "Lyubartsev A. P.",
      "year": "1996",
      "journal-title": "J. Phys. Chem."
    },
    {
      "key": "ct700143sb00039/ct700143sb00039_1",
      "doi-asserted-by": "crossref",
      "first-page": "8137",
      "DOI": "10.1063/1.1314341",
      "volume": "113",
      "author": "Koneshan S.",
      "year": "2000",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "ct700143sb00040/ct700143sb00040_1",
      "doi-asserted-by": "crossref",
      "first-page": "3741",
      "DOI": "10.1063/1.1387447",
      "volume": "115",
      "author": "Chowdhuri S.",
      "year": "2001",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "ct700143sb00041/ct700143sb00041_1",
      "doi-asserted-by": "crossref",
      "first-page": "041202",
      "DOI": "10.1103/PhysRevE.65.041202",
      "volume": "65",
      "author": "Lyubartsev A. P.",
      "year": "2002",
      "journal-title": "Phys. Rev. E"
    },
    {
      "key": "ct700143sb00042/ct700143sb00042_1",
      "doi-asserted-by": "crossref",
      "first-page": "54",
      "DOI": "10.1016/j.fluid.2004.01.013",
      "volume": "219",
      "author": "Uchida H.",
      "year": "2004",
      "journal-title": "Fluid Phase Equilib."
    },
    {
      "key": "ct700143sb00043/ct700143sb00043_1",
      "doi-asserted-by": "crossref",
      "first-page": "23523",
      "DOI": "10.1021/jp0641583",
      "volume": "110",
      "author": "Bouazizi S.",
      "year": "2006",
      "journal-title": "J. Phys. Chem. B"
    },
    {
      "key": "ct700143sb00044/ct700143sb00044_1",
      "first-page": "8920",
      "volume": "110",
      "author": "Wick C. D.",
      "year": "2006",
      "journal-title": "J. Phys. Chem. B"
    },
    {
      "key": "ct700143sb00045/ct700143sb00045_1",
      "first-page": "6478",
      "volume": "111",
      "author": "Chen A. A.",
      "year": "2007",
      "journal-title": "J. Phys. Chem. B"
    },
    {
      "key": "ct700143sb00046/ct700143sb00046_1",
      "first-page": "4720",
      "volume": "103",
      "author": "Chang T.-M.",
      "year": "1999",
      "journal-title": "J. Phys. Chem. B"
    },
    {
      "key": "ct700143sb00047/ct700143sb00047_1",
      "doi-asserted-by": "crossref",
      "first-page": "15682",
      "DOI": "10.1021/ja037005r",
      "volume": "125",
      "author": "Grossfield A.",
      "year": "2003",
      "journal-title": "J. Am. Chem. Soc."
    },
    {
      "key": "ct700143sb00048/ct700143sb00048_1",
      "doi-asserted-by": "crossref",
      "first-page": "966",
      "DOI": "10.1080/00268970410001711904",
      "volume": "102",
      "author": "Cavallari M.",
      "year": "2004",
      "journal-title": "Mol. Phys."
    },
    {
      "key": "ct700143sb00049/ct700143sb00049_1",
      "first-page": "23654",
      "volume": "110",
      "author": "Dang L. X.",
      "year": "2006",
      "journal-title": "J. Phys. Chem. B"
    },
    {
      "key": "ct700143sb00050/ct700143sb00050_1",
      "doi-asserted-by": "crossref",
      "first-page": "3322",
      "DOI": "10.1021/jp056043p",
      "volume": "110",
      "author": "Lamoureux G.",
      "year": "2006",
      "journal-title": "J. Phys. Chem. B"
    },
    {
      "key": "ct700143sb00051/ct700143sb00051_1",
      "doi-asserted-by": "crossref",
      "first-page": "1718",
      "DOI": "10.1002/jcc.20291",
      "volume": "26",
      "author": "Van Der Spoel D.",
      "year": "2005",
      "journal-title": "J. Comput. Chem."
    },
    {
      "key": "ct700143sb00052/ct700143sb00052_1",
      "doi-asserted-by": "crossref",
      "first-page": "910",
      "DOI": "10.1021/ja00316a013",
      "volume": "106",
      "author": "Chandrasekhar J.",
      "year": "1984",
      "journal-title": "J. Am. Chem. Soc."
    },
    {
      "key": "ct700143sb00053/ct700143sb00053_1",
      "doi-asserted-by": "crossref",
      "first-page": "7794",
      "DOI": "10.1021/ja00311a112",
      "volume": "107",
      "author": "Lybrand T. P.",
      "year": "1985",
      "journal-title": "J. Am. Chem. Soc."
    },
    {
      "key": "ct700143sb00054/ct700143sb00054_1",
      "doi-asserted-by": "crossref",
      "first-page": "10887",
      "DOI": "10.1021/jp0635258",
      "volume": "110",
      "author": "Gavryushov S.",
      "year": "2006",
      "journal-title": "J. Phys. Chem. B"
    },
    {
      "key": "ct700143sb00055/ct700143sb00055_1",
      "doi-asserted-by": "crossref",
      "first-page": "14775",
      "DOI": "10.1073/pnas.0406435101",
      "volume": "101",
      "author": "Ponomarev S. Y.",
      "year": "2004",
      "journal-title": "Proc. Natl. Acad. Sci. U.S.A."
    },
    {
      "key": "ct700143sb00056/ct700143sb00056_1",
      "doi-asserted-by": "crossref",
      "first-page": "4280",
      "DOI": "10.1093/nar/gkh765",
      "volume": "32",
      "author": "Varnai P.",
      "year": "2004",
      "journal-title": "Nucleic Acids Res."
    },
    {
      "key": "ct700143sb00057/ct700143sb00057_1",
      "first-page": "576",
      "volume-title": "Handbook of RNA Biochemistry",
      "author": "Auffinger P.",
      "year": "2005"
    },
    {
      "key": "ct700143sb00058/ct700143sb00058_1",
      "doi-asserted-by": "crossref",
      "first-page": "122",
      "DOI": "10.1002/jcc.20156",
      "volume": "26",
      "author": "Donnini S.",
      "year": "2005",
      "journal-title": "J. Comput. Chem."
    },
    {
      "key": "ct700143sb00059/ct700143sb00059_1",
      "doi-asserted-by": "crossref",
      "first-page": "638",
      "DOI": "10.1529/biophysj.105.079368",
      "volume": "91",
      "author": "Krasovska M. V.",
      "year": "2006",
      "journal-title": "Biophys. J."
    },
    {
      "key": "ct700143sb00060/ct700143sb00060_1",
      "doi-asserted-by": "crossref",
      "first-page": "040801",
      "DOI": "10.1103/PhysRevLett.92.040801",
      "volume": "92",
      "author": "Zahn D",
      "year": "2004",
      "journal-title": "Phys. Rev. Lett."
    },
    {
      "key": "ct700143sb00061/ct700143sb00061_1",
      "doi-asserted-by": "crossref",
      "first-page": "169",
      "DOI": "10.1038/441168a",
      "volume": "441",
      "author": "Debenedetti P. G",
      "year": "2006",
      "journal-title": "Nature"
    },
    {
      "key": "ct700143sb00062/ct700143sb00062_1",
      "doi-asserted-by": "crossref",
      "first-page": "012602",
      "DOI": "10.1103/PhysRevE.72.012602",
      "volume": "72",
      "author": "Yang Y.",
      "year": "2005",
      "journal-title": "Phys. Rev. E"
    },
    {
      "key": "ct700143sb00063/ct700143sb00063_1",
      "doi-asserted-by": "crossref",
      "first-page": "044708",
      "DOI": "10.1063/1.2431363",
      "volume": "126",
      "author": "Yang Y.",
      "year": "2007",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "ct700143sb00064/ct700143sb00064_1",
      "doi-asserted-by": "crossref",
      "first-page": "1481",
      "DOI": "10.1021/ct6001708",
      "volume": "2",
      "author": "Murdock S. E.",
      "year": "2006",
      "journal-title": "J. Chem. Theory Comput."
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      "first-page": "99",
      "DOI": "10.1007/s00214-005-0054-4",
      "volume": "115",
      "author": "Glezakou V.",
      "year": "2006",
      "journal-title": "Theor. Chem. Acc."
    },
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      "key": "ct700143sb00066/ct700143sb00066_1",
      "doi-asserted-by": "crossref",
      "first-page": "4",
      "DOI": "10.1038/nature02943",
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      "author": "Noskov S. Y.",
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