DOI: 10.1021/ct0500904. Evaluating the Accuracy of the Quasiharmonic Approximation

Evaluating the Accuracy of the Quasiharmonic Approximation

10.1021/ct0500904

Crossref journal-article

American Chemical Society (ACS)

Journal of Chemical Theory and Computation (316)

Bibliography

Chang, C.-E., Chen, W., & Gilson, M. K. (2005). Evaluating the Accuracy of the Quasiharmonic Approximation. Journal of Chemical Theory and Computation, 1(5), 1017â1028.

Authors 3

Chia-En Chang (first)
Wei Chen (additional)
Michael K. Gilson (additional)

References 72 Referenced 162

{'key': 'ct0500904b00001/ct0500904b00001_1', 'first-page': '283', 'volume': '8', 'author': 'Tembe B. L.', 'year': '1984', 'journal-title': 'Comput. Chem.'} / Comput. Chem. by Tembe B. L. (1984)
10.1146/annurev.pc.43.100192.002203 / Annu. Rev. Phys. Chem. by Straatsma T. P. (1992)
Miyamoto, S.; Kollman, P. A.Proteins: Struct., Funct., Genet.1993,16, 226−245. (10.1002/prot.340160303)
10.1021/ja00273a049 / J. Am. Chem. Soc. by Wong C. F. (1986)
10.1126/science.3576185 / Science by Bash P. A. (1987)
10.1146/annurev.bb.18.060189.002243 / Annu. Rev. Biophys. Biophys. Chem. by Beveridge D. L. (1989)
{'key': 'ct0500904b00007/ct0500904b00007_1', 'first-page': '320', 'volume': '1', 'author': 'Lybrand T.', 'year': '1990', 'journal-title': 'Rev. Comput. Chem.'} / Rev. Comput. Chem. by Lybrand T. (1990)
10.1021/cr00023a004 / Chem. Rev. by Kollman P. (1993)
10.1002/ijch.199400029 / Isr. J. Chem. by Warshel A. (1994)
10.1146/annurev.pharmtox.37.1.71 / Annu. Rev. Pharmacol. Toxicol. by Marrone T. J. (1997)
10.1021/ar010030m / Acc. Chem. Res. by Simonson T. (2002)
10.1126/science.1096361 / Science by Jorgensen W. L. (2004)
{'key': 'ct0500904b00013/ct0500904b00013_1', 'first-page': '14', 'volume': '14', 'author': 'Reddy M. R.', 'year': '1998', 'journal-title': 'J. Enzyme Inhib.'} / J. Enzyme Inhib. by Reddy M. R. (1998)
10.1002/jcc.540120218 / J. Comput. Chem. by Mitchell M. J. (1991)
{'key': 'ct0500904b00015/ct0500904b00015_1', 'first-page': '379', 'volume': '5', 'author': 'Balbes L. M.', 'year': '1994', 'journal-title': 'Rev. Comput. Chem.'} / Rev. Comput. Chem. by Balbes L. M. (1994)
{'key': 'ct0500904b00016/ct0500904b00016_1', 'first-page': '391', 'volume': '7', 'author': 'Aqvist J.', 'year': '1994', 'journal-title': 'J. Protein Eng.'} / J. Protein Eng. by Aqvist J. (1994)
Wang, W.; Wang, J.; Kollman, P. A.Proteins: Struct., Funct., Genet.1999,34, 395−402. (10.1002/(SICI)1097-0134(19990215)34:3<395::AID-PROT11>3.0.CO;2-4)
10.1021/jp011698l / J. Phys. Chem. B by Zhou R. (2001)
{'key': 'ct0500904b00019/ct0500904b00019_1', 'first-page': '9409', 'volume': '120', 'author': 'Srinivasan J.', 'year': '1998', 'journal-title': 'J. Am. Chem. Soc.'} / J. Am. Chem. Soc. by Srinivasan J. (1998)
10.1002/bip.10270 / Biopolymers by Gouda H. (2003)
10.1016/S0022-2836(03)00610-7 / J. Mol. Biol. by Gohlke H. (2003)
{'key': 'ct0500904b00022/ct0500904b00022_1', 'first-page': '13164', 'volume': '126', 'author': 'Chang C.-E.', 'year': '2004', 'journal-title': 'J. Am. Chem. Soc.'} / J. Am. Chem. Soc. by Chang C.-E. (2004)
{'key': 'ct0500904b00023/ct0500904b00023_1', 'first-page': '3049', 'volume': '87', 'author': 'Chen W.', 'year': '2004', 'journal-title': 'Biophys. J.'} / Biophys. J. by Chen W. (2004)
10.1002/jcc.540161209 / J. Comput. Chem. by Brooks B. R. (1995)
10.1063/1.1671864 / J. Chem. Phys. by Go N. (1969)
{'key': 'ct0500904b00026/ct0500904b00026_1', 'first-page': '542', 'volume': '9', 'author': 'Go N.', 'year': '1976', 'journal-title': 'Macromolecules'} / Macromolecules by Go N. (1976)
{'key': 'ct0500904b00027/ct0500904b00027_1', 'first-page': '566', 'volume': '126', 'author': 'Potter M. J.', 'year': '2002', 'journal-title': 'J. Phys. Chem. A'} / J. Phys. Chem. A by Potter M. J. (2002)
10.1021/jp026173n / J. Phys. Chem. B by Chang C.-E. (2003)
10.1103/PhysRev.47.552 / Phys. Rev. by Eckart C. (1935)
10.1063/1.1749834 / J. Chem. Phys. by Wilson E. B. (1936)
10.1063/1.1750455 / J. Chem. Phys. by Sayvetz A. (1939)
10.1021/jp972794i / J. Phys. Chem. A by Kolossvary I. (1997)
10.1063/1.451296 / J. Chem. Phys. by Rojas O. L. (1986)
10.1073/pnas.82.15.5000 / Proc. Natl. Acad. Sci. U.S.A. by Ansari A. (1985)
10.1126/science.3798113 / Science by Elber R. (1987)
Kitao, A.; Hayward, S.; Go, N.Proteins: Struct., Funct., Genet.1998,33, 496−517. (10.1002/(SICI)1097-0134(19981201)33:4<496::AID-PROT4>3.0.CO;2-1)
10.1002/jcc.20198 / J. Comput. Chem. by Darian E. (2005)
10.1016/0009-2614(93)89366-P / Chem. Phys. Lett. by Schlitter J. (1993)
10.1063/1.1309534 / J. Chem. Phys. by Schafer H. (2000)
10.1063/1.1401821 / J. Chem. Phys. by Andricioaei I. (2001)
{'key': 'ct0500904b00041/ct0500904b00041_1', 'first-page': '24', 'volume': '88', 'author': 'Hsu S.-T. D.', 'year': '2005', 'journal-title': 'Biophys. J.'} / Biophys. J. by Hsu S.-T. D. (2005)
10.1021/ja017259h / J. Am. Chem. Soc. by Jusuf S. (2002)
10.1016/S0006-3495(03)74769-9 / Biophys. J. by Rinaldo D. (2003)
{'key': 'ct0500904b00044/ct0500904b00044_1', 'first-page': '10404', 'volume': '99', 'author': 'Luo H.', 'year': '2002', 'journal-title': 'PNAS'} / PNAS by Luo H. (2002)
{'key': 'ct0500904b00045/ct0500904b00045_1', 'first-page': '74', 'volume': '86', 'author': 'Swanson J. M. J.', 'year': '2004', 'journal-title': 'Biophys. J.'} / Biophys. J. by Swanson J. M. J. (2004)
{'key': 'ct0500904b00046/ct0500904b00046_1', 'volume-title': 'University of Illinois Press', 'author': 'Shannon C. E.', 'year': '1949'} / University of Illinois Press by Shannon C. E. (1949)
10.1103/PhysRev.106.620 / Phys. Rev. by Jaynes E. T. (1957)
10.1016/S0006-3495(97)78756-3 / Biophys. J. by Gilson M. K. (1997)
10.1529/biophysj.103.031682 / Biophys. J. by Mihailescu M. (2004)
{'key': 'ct0500904b00050/ct0500904b00050_1', 'volume-title': 'An Introduction to Statistical Thermodynamics', 'author': 'Hill T. L.', 'year': '1986'} / An Introduction to Statistical Thermodynamics by Hill T. L. (1986)
{'key': 'ct0500904b00051/ct0500904b00051_1', 'first-page': '1661', 'volume': '31', 'author': 'Herschbach D. R.', 'year': '1959', 'journal-title': 'J. Chem. Phys.'} / J. Chem. Phys. by Herschbach D. R. (1959)
10.1021/jp003489r / J. Chem. Phys. by Boresch S. (2001)
10.1007/BF01166099 / J. Math. Chem. by Kolossvary I. (1992)
{'key': 'ct0500904b00054/ct0500904b00054_1', 'first-page': '243', 'volume': '14', 'author': 'Pitzer K. S.', 'year': '1946', 'journal-title': 'J. Chem. Phys.'} / J. Chem. Phys. by Pitzer K. S. (1946)
10.1021/ma50003a019 / Macromolecules by Karplus M. (1981)
10.1021/ma00137a014 / Macromolecules by Levy R. M. (1984)
10.1021/j150663a010 / J. Phys. Chem. by Levy R. M. (1984)
{'key': 'ct0500904b00058/ct0500904b00058_1', 'first-page': '1998', 'volume': '24', 'author': 'Chang C.-E.', 'year': '2003', 'journal-title': 'J. Comput. Chem.'} / J. Comput. Chem. by Chang C.-E. (2003)
10.1021/ja952478m / J. Am. Chem. Soc. by Kolossvary I. (1996)
10.1002/(SICI)1096-987X(19991130)20:15<1671::AID-JCC7>3.0.CO;2-Y / J. Comput. Chem. by Kolossvary I. (1999)
10.1021/ja0160086 / J. Am. Chem. Soc. by Keserû G. M. (2001)
10.1021/ci049966a / J. Chem. Inf. Comput. Sci. by Chen W. (2004)
10.1021/ci990322q / J. Chem. Inf. Comput. Sci. by Ivanov J. (1999)
{'key': 'ct0500904b00064/ct0500904b00064_1', 'volume-title': 'version 22', 'author': 'Mm', 'year': '1992'} / version 22 by Mm (1992)
10.1021/ja00172a038 / J. Am. Chem. Soc. by Still W. C. (1990)
10.1016/0010-4655(91)90094-2 / Comput. Phys. Commun. by Davis M. E. (1991)
{'key': 'ct0500904b00068/ct0500904b00068_1', 'first-page': '193', 'volume': '78', 'author': 'Luo R.', 'year': '1999', 'journal-title': 'Biophys. Chem.'} / Biophys. Chem. by Luo R. (1999)
10.1146/annurev.bb.06.060177.001055 / Annu. Rev. Biophys. Bioeng. by Richards F. M. (1977)
10.1021/j100108a002 / J. Phys. Chem. by Honig B. (1993)
10.1080/08927028808080941 / Mol. Simul. by van Gunsteren W. F. (1988)
{'key': 'ct0500904b00072/ct0500904b00072_1', 'first-page': '1622', 'volume': '38', 'author': 'Goswami S.', 'year': '1997', 'journal-title': 'Tetrahedron Lett.'} / Tetrahedron Lett. by Goswami S. (1997)
10.1021/ma00140a030 / Macromolecules by Nola A. D. (1984)

Dates

Type	When
Created	19 years, 11 months ago (Sept. 13, 2005, 1 a.m.)
Deposited	3 years, 10 months ago (Oct. 3, 2021, 1:56 a.m.)
Indexed	1 week, 3 days ago (Aug. 19, 2025, 6:49 a.m.)
Issued	20 years ago (Aug. 16, 2005)
Published	20 years ago (Aug. 16, 2005)
Published Online	20 years ago (Aug. 16, 2005)
Published Print	19 years, 11 months ago (Sept. 1, 2005)

Funders 0

None

BibTeX

@article{Chang_2005, title={Evaluating the Accuracy of the Quasiharmonic Approximation}, volume={1}, ISSN={1549-9626}, url={http://dx.doi.org/10.1021/ct0500904}, DOI={10.1021/ct0500904}, number={5}, journal={Journal of Chemical Theory and Computation}, publisher={American Chemical Society (ACS)}, author={Chang, Chia-En and Chen, Wei and Gilson, Michael K.}, year={2005}, month=aug, pages={1017–1028} }

JSON

{
  "indexed": {
    "date-parts": [
      [
        2025,
        8,
        19
      ]
    ],
    "date-time": "2025-08-19T10:49:54Z",
    "timestamp": 1755600594261
  },
  "reference-count": 72,
  "publisher": "American Chemical Society (ACS)",
  "issue": "5",
  "content-domain": {
    "domain": [],
    "crossmark-restriction": false
  },
  "published-print": {
    "date-parts": [
      [
        2005,
        9,
        1
      ]
    ]
  },
  "DOI": "10.1021/ct0500904",
  "type": "journal-article",
  "created": {
    "date-parts": [
      [
        2005,
        9,
        13
      ]
    ],
    "date-time": "2005-09-13T05:00:40Z",
    "timestamp": 1126587640000
  },
  "page": "1017-1028",
  "source": "Crossref",
  "is-referenced-by-count": 162,
  "title": "Evaluating the Accuracy of the Quasiharmonic Approximation",
  "prefix": "10.1021",
  "volume": "1",
  "author": [
    {
      "given": "Chia-En",
      "family": "Chang",
      "sequence": "first",
      "affiliation": [
        {
          "name": "Department of Chemistry and Biochemistry, University of California at San Diego, La Jolla, California, and Center for Advanced Research in Biotechnology, 9600 Gudelsky Drive, Rockville, Maryland 20850"
        }
      ]
    },
    {
      "given": "Wei",
      "family": "Chen",
      "sequence": "additional",
      "affiliation": [
        {
          "name": "Department of Chemistry and Biochemistry, University of California at San Diego, La Jolla, California, and Center for Advanced Research in Biotechnology, 9600 Gudelsky Drive, Rockville, Maryland 20850"
        }
      ]
    },
    {
      "given": "Michael K.",
      "family": "Gilson",
      "sequence": "additional",
      "affiliation": [
        {
          "name": "Department of Chemistry and Biochemistry, University of California at San Diego, La Jolla, California, and Center for Advanced Research in Biotechnology, 9600 Gudelsky Drive, Rockville, Maryland 20850"
        }
      ]
    }
  ],
  "member": "316",
  "published-online": {
    "date-parts": [
      [
        2005,
        8,
        16
      ]
    ]
  },
  "reference": [
    {
      "key": "ct0500904b00001/ct0500904b00001_1",
      "first-page": "283",
      "volume": "8",
      "author": "Tembe B. L.",
      "year": "1984",
      "journal-title": "Comput. Chem."
    },
    {
      "key": "ct0500904b00002/ct0500904b00002_1",
      "doi-asserted-by": "crossref",
      "first-page": "435",
      "DOI": "10.1146/annurev.pc.43.100192.002203",
      "volume": "43",
      "author": "Straatsma T. P.",
      "year": "1992",
      "journal-title": "Annu. Rev. Phys. Chem."
    },
    {
      "key": "ct0500904b00003/ct0500904b00003_1",
      "doi-asserted-by": "crossref",
      "unstructured": "Miyamoto, S.; Kollman, P. A.Proteins:\u2009 Struct., Funct., Genet.1993,16, 226\u2212245.",
      "DOI": "10.1002/prot.340160303"
    },
    {
      "key": "ct0500904b00004/ct0500904b00004_1",
      "doi-asserted-by": "crossref",
      "first-page": "3832",
      "DOI": "10.1021/ja00273a049",
      "volume": "108",
      "author": "Wong C. F.",
      "year": "1986",
      "journal-title": "J. Am. Chem. Soc."
    },
    {
      "key": "ct0500904b00005/ct0500904b00005_1",
      "doi-asserted-by": "crossref",
      "first-page": "568",
      "DOI": "10.1126/science.3576185",
      "volume": "236",
      "author": "Bash P. A.",
      "year": "1987",
      "journal-title": "Science"
    },
    {
      "key": "ct0500904b00006/ct0500904b00006_1",
      "doi-asserted-by": "crossref",
      "first-page": "92",
      "DOI": "10.1146/annurev.bb.18.060189.002243",
      "volume": "18",
      "author": "Beveridge D. L.",
      "year": "1989",
      "journal-title": "Annu. Rev. Biophys. Biophys. Chem."
    },
    {
      "key": "ct0500904b00007/ct0500904b00007_1",
      "first-page": "320",
      "volume": "1",
      "author": "Lybrand T.",
      "year": "1990",
      "journal-title": "Rev. Comput. Chem."
    },
    {
      "key": "ct0500904b00008/ct0500904b00008_1",
      "doi-asserted-by": "crossref",
      "first-page": "2417",
      "DOI": "10.1021/cr00023a004",
      "volume": "93",
      "author": "Kollman P.",
      "year": "1993",
      "journal-title": "Chem. Rev."
    },
    {
      "key": "ct0500904b00009/ct0500904b00009_1",
      "doi-asserted-by": "crossref",
      "first-page": "256",
      "DOI": "10.1002/ijch.199400029",
      "volume": "34",
      "author": "Warshel A.",
      "year": "1994",
      "journal-title": "Isr. J. Chem."
    },
    {
      "key": "ct0500904b00010/ct0500904b00010_1",
      "doi-asserted-by": "crossref",
      "first-page": "90",
      "DOI": "10.1146/annurev.pharmtox.37.1.71",
      "volume": "37",
      "author": "Marrone T. J.",
      "year": "1997",
      "journal-title": "Annu. Rev. Pharmacol. Toxicol."
    },
    {
      "key": "ct0500904b00011/ct0500904b00011_1",
      "doi-asserted-by": "crossref",
      "first-page": "437",
      "DOI": "10.1021/ar010030m",
      "volume": "35",
      "author": "Simonson T.",
      "year": "2002",
      "journal-title": "Acc. Chem. Res."
    },
    {
      "key": "ct0500904b00012/ct0500904b00012_1",
      "doi-asserted-by": "crossref",
      "first-page": "1818",
      "DOI": "10.1126/science.1096361",
      "volume": "303",
      "author": "Jorgensen W. L.",
      "year": "2004",
      "journal-title": "Science"
    },
    {
      "key": "ct0500904b00013/ct0500904b00013_1",
      "first-page": "14",
      "volume": "14",
      "author": "Reddy M. R.",
      "year": "1998",
      "journal-title": "J. Enzyme Inhib."
    },
    {
      "key": "ct0500904b00014/ct0500904b00014_1",
      "doi-asserted-by": "crossref",
      "first-page": "275",
      "DOI": "10.1002/jcc.540120218",
      "volume": "12",
      "author": "Mitchell M. J.",
      "year": "1991",
      "journal-title": "J. Comput. Chem."
    },
    {
      "key": "ct0500904b00015/ct0500904b00015_1",
      "first-page": "379",
      "volume": "5",
      "author": "Balbes L. M.",
      "year": "1994",
      "journal-title": "Rev. Comput. Chem."
    },
    {
      "key": "ct0500904b00016/ct0500904b00016_1",
      "first-page": "391",
      "volume": "7",
      "author": "Aqvist J.",
      "year": "1994",
      "journal-title": "J. Protein Eng."
    },
    {
      "key": "ct0500904b00017/ct0500904b00017_1",
      "doi-asserted-by": "crossref",
      "unstructured": "Wang, W.; Wang, J.; Kollman, P. A.Proteins:\u2009 Struct., Funct., Genet.1999,34, 395\u2212402.",
      "DOI": "10.1002/(SICI)1097-0134(19990215)34:3<395::AID-PROT11>3.0.CO;2-4"
    },
    {
      "key": "ct0500904b00018/ct0500904b00018_1",
      "doi-asserted-by": "crossref",
      "first-page": "10397",
      "DOI": "10.1021/jp011698l",
      "volume": "105",
      "author": "Zhou R.",
      "year": "2001",
      "journal-title": "J. Phys. Chem. B"
    },
    {
      "key": "ct0500904b00019/ct0500904b00019_1",
      "first-page": "9409",
      "volume": "120",
      "author": "Srinivasan J.",
      "year": "1998",
      "journal-title": "J. Am. Chem. Soc."
    },
    {
      "key": "ct0500904b00020/ct0500904b00020_1",
      "doi-asserted-by": "crossref",
      "first-page": "34",
      "DOI": "10.1002/bip.10270",
      "volume": "68",
      "author": "Gouda H.",
      "year": "2003",
      "journal-title": "Biopolymers"
    },
    {
      "key": "ct0500904b00021/ct0500904b00021_1",
      "doi-asserted-by": "crossref",
      "first-page": "913",
      "DOI": "10.1016/S0022-2836(03)00610-7",
      "volume": "330",
      "author": "Gohlke H.",
      "year": "2003",
      "journal-title": "J. Mol. Biol."
    },
    {
      "key": "ct0500904b00022/ct0500904b00022_1",
      "first-page": "13164",
      "volume": "126",
      "author": "Chang C.-E.",
      "year": "2004",
      "journal-title": "J. Am. Chem. Soc."
    },
    {
      "key": "ct0500904b00023/ct0500904b00023_1",
      "first-page": "3049",
      "volume": "87",
      "author": "Chen W.",
      "year": "2004",
      "journal-title": "Biophys. J."
    },
    {
      "key": "ct0500904b00024/ct0500904b00024_1",
      "doi-asserted-by": "crossref",
      "first-page": "1542",
      "DOI": "10.1002/jcc.540161209",
      "volume": "16",
      "author": "Brooks B. R.",
      "year": "1995",
      "journal-title": "J. Comput. Chem."
    },
    {
      "key": "ct0500904b00025/ct0500904b00025_1",
      "doi-asserted-by": "crossref",
      "first-page": "4767",
      "DOI": "10.1063/1.1671864",
      "volume": "51",
      "author": "Go N.",
      "year": "1969",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "ct0500904b00026/ct0500904b00026_1",
      "first-page": "542",
      "volume": "9",
      "author": "Go N.",
      "year": "1976",
      "journal-title": "Macromolecules"
    },
    {
      "key": "ct0500904b00027/ct0500904b00027_1",
      "first-page": "566",
      "volume": "126",
      "author": "Potter M. J.",
      "year": "2002",
      "journal-title": "J. Phys. Chem. A"
    },
    {
      "key": "ct0500904b00028/ct0500904b00028_1",
      "doi-asserted-by": "crossref",
      "first-page": "1055",
      "DOI": "10.1021/jp026173n",
      "volume": "107",
      "author": "Chang C.-E.",
      "year": "2003",
      "journal-title": "J. Phys. Chem. B"
    },
    {
      "key": "ct0500904b00029/ct0500904b00029_1",
      "doi-asserted-by": "crossref",
      "first-page": "558",
      "DOI": "10.1103/PhysRev.47.552",
      "volume": "47",
      "author": "Eckart C.",
      "year": "1935",
      "journal-title": "Phys. Rev."
    },
    {
      "key": "ct0500904b00030/ct0500904b00030_1",
      "doi-asserted-by": "crossref",
      "first-page": "268",
      "DOI": "10.1063/1.1749834",
      "volume": "4",
      "author": "Wilson E. B.",
      "year": "1936",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "ct0500904b00031/ct0500904b00031_1",
      "doi-asserted-by": "crossref",
      "first-page": "389",
      "DOI": "10.1063/1.1750455",
      "volume": "7",
      "author": "Sayvetz A.",
      "year": "1939",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "ct0500904b00032/ct0500904b00032_1",
      "doi-asserted-by": "crossref",
      "first-page": "9905",
      "DOI": "10.1021/jp972794i",
      "volume": "101",
      "author": "Kolossvary I.",
      "year": "1997",
      "journal-title": "J. Phys. Chem. A"
    },
    {
      "key": "ct0500904b00033/ct0500904b00033_1",
      "doi-asserted-by": "crossref",
      "first-page": "1043",
      "DOI": "10.1063/1.451296",
      "volume": "85",
      "author": "Rojas O. L.",
      "year": "1986",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "ct0500904b00034/ct0500904b00034_1",
      "doi-asserted-by": "crossref",
      "first-page": "5004",
      "DOI": "10.1073/pnas.82.15.5000",
      "volume": "82",
      "author": "Ansari A.",
      "year": "1985",
      "journal-title": "Proc. Natl. Acad. Sci. U.S.A."
    },
    {
      "key": "ct0500904b00035/ct0500904b00035_1",
      "doi-asserted-by": "crossref",
      "first-page": "321",
      "DOI": "10.1126/science.3798113",
      "volume": "235",
      "author": "Elber R.",
      "year": "1987",
      "journal-title": "Science"
    },
    {
      "key": "ct0500904b00036/ct0500904b00036_1",
      "doi-asserted-by": "crossref",
      "unstructured": "Kitao, A.; Hayward, S.; Go, N.Proteins:\u2009 Struct., Funct., Genet.1998,33, 496\u2212517.",
      "DOI": "10.1002/(SICI)1097-0134(19981201)33:4<496::AID-PROT4>3.0.CO;2-1"
    },
    {
      "key": "ct0500904b00037/ct0500904b00037_1",
      "doi-asserted-by": "crossref",
      "first-page": "660",
      "DOI": "10.1002/jcc.20198",
      "volume": "26",
      "author": "Darian E.",
      "year": "2005",
      "journal-title": "J. Comput. Chem."
    },
    {
      "key": "ct0500904b00038/ct0500904b00038_1",
      "doi-asserted-by": "crossref",
      "first-page": "621",
      "DOI": "10.1016/0009-2614(93)89366-P",
      "volume": "215",
      "author": "Schlitter J.",
      "year": "1993",
      "journal-title": "Chem. Phys. Lett."
    },
    {
      "key": "ct0500904b00039/ct0500904b00039_1",
      "doi-asserted-by": "crossref",
      "first-page": "7817",
      "DOI": "10.1063/1.1309534",
      "volume": "113",
      "author": "Schafer H.",
      "year": "2000",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "ct0500904b00040/ct0500904b00040_1",
      "doi-asserted-by": "crossref",
      "first-page": "6292",
      "DOI": "10.1063/1.1401821",
      "volume": "115",
      "author": "Andricioaei I.",
      "year": "2001",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "ct0500904b00041/ct0500904b00041_1",
      "first-page": "24",
      "volume": "88",
      "author": "Hsu S.-T. D.",
      "year": "2005",
      "journal-title": "Biophys. J."
    },
    {
      "key": "ct0500904b00042/ct0500904b00042_1",
      "doi-asserted-by": "crossref",
      "first-page": "3491",
      "DOI": "10.1021/ja017259h",
      "volume": "124",
      "author": "Jusuf S.",
      "year": "2002",
      "journal-title": "J. Am. Chem. Soc."
    },
    {
      "key": "ct0500904b00043/ct0500904b00043_1",
      "doi-asserted-by": "crossref",
      "first-page": "3501",
      "DOI": "10.1016/S0006-3495(03)74769-9",
      "volume": "85",
      "author": "Rinaldo D.",
      "year": "2003",
      "journal-title": "Biophys. J."
    },
    {
      "key": "ct0500904b00044/ct0500904b00044_1",
      "first-page": "10404",
      "volume": "99",
      "author": "Luo H.",
      "year": "2002",
      "journal-title": "PNAS"
    },
    {
      "key": "ct0500904b00045/ct0500904b00045_1",
      "first-page": "74",
      "volume": "86",
      "author": "Swanson J. M. J.",
      "year": "2004",
      "journal-title": "Biophys. J."
    },
    {
      "key": "ct0500904b00046/ct0500904b00046_1",
      "volume-title": "University of Illinois Press",
      "author": "Shannon C. E.",
      "year": "1949"
    },
    {
      "key": "ct0500904b00047/ct0500904b00047_1",
      "doi-asserted-by": "crossref",
      "first-page": "630",
      "DOI": "10.1103/PhysRev.106.620",
      "volume": "106",
      "author": "Jaynes E. T.",
      "year": "1957",
      "journal-title": "Phys. Rev."
    },
    {
      "key": "ct0500904b00048/ct0500904b00048_1",
      "doi-asserted-by": "crossref",
      "first-page": "1069",
      "DOI": "10.1016/S0006-3495(97)78756-3",
      "volume": "72",
      "author": "Gilson M. K.",
      "year": "1997",
      "journal-title": "Biophys. J."
    },
    {
      "key": "ct0500904b00049/ct0500904b00049_1",
      "doi-asserted-by": "crossref",
      "first-page": "26",
      "DOI": "10.1529/biophysj.103.031682",
      "volume": "87",
      "author": "Mihailescu M.",
      "year": "2004",
      "journal-title": "Biophys. J."
    },
    {
      "key": "ct0500904b00050/ct0500904b00050_1",
      "volume-title": "An Introduction to Statistical Thermodynamics",
      "author": "Hill T. L.",
      "year": "1986"
    },
    {
      "key": "ct0500904b00051/ct0500904b00051_1",
      "first-page": "1661",
      "volume": "31",
      "author": "Herschbach D. R.",
      "year": "1959",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "ct0500904b00052/ct0500904b00052_1",
      "doi-asserted-by": "crossref",
      "first-page": "5154",
      "DOI": "10.1021/jp003489r",
      "volume": "105",
      "author": "Boresch S.",
      "year": "2001",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "ct0500904b00053/ct0500904b00053_1",
      "doi-asserted-by": "crossref",
      "first-page": "367",
      "DOI": "10.1007/BF01166099",
      "volume": "9",
      "author": "Kolossvary I.",
      "year": "1992",
      "journal-title": "J. Math. Chem."
    },
    {
      "key": "ct0500904b00054/ct0500904b00054_1",
      "first-page": "243",
      "volume": "14",
      "author": "Pitzer K. S.",
      "year": "1946",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "ct0500904b00055/ct0500904b00055_1",
      "doi-asserted-by": "crossref",
      "first-page": "332",
      "DOI": "10.1021/ma50003a019",
      "volume": "14",
      "author": "Karplus M.",
      "year": "1981",
      "journal-title": "Macromolecules"
    },
    {
      "key": "ct0500904b00056/ct0500904b00056_1",
      "doi-asserted-by": "crossref",
      "first-page": "1374",
      "DOI": "10.1021/ma00137a014",
      "volume": "17",
      "author": "Levy R. M.",
      "year": "1984",
      "journal-title": "Macromolecules"
    },
    {
      "key": "ct0500904b00057/ct0500904b00057_1",
      "doi-asserted-by": "crossref",
      "first-page": "4238",
      "DOI": "10.1021/j150663a010",
      "volume": "88",
      "author": "Levy R. M.",
      "year": "1984",
      "journal-title": "J. Phys. Chem."
    },
    {
      "key": "ct0500904b00058/ct0500904b00058_1",
      "first-page": "1998",
      "volume": "24",
      "author": "Chang C.-E.",
      "year": "2003",
      "journal-title": "J. Comput. Chem."
    },
    {
      "key": "ct0500904b00059/ct0500904b00059_1",
      "doi-asserted-by": "crossref",
      "first-page": "5019",
      "DOI": "10.1021/ja952478m",
      "volume": "118",
      "author": "Kolossvary I.",
      "year": "1996",
      "journal-title": "J. Am. Chem. Soc."
    },
    {
      "key": "ct0500904b00060/ct0500904b00060_1",
      "doi-asserted-by": "crossref",
      "first-page": "1684",
      "DOI": "10.1002/(SICI)1096-987X(19991130)20:15<1671::AID-JCC7>3.0.CO;2-Y",
      "volume": "20",
      "author": "Kolossvary I.",
      "year": "1999",
      "journal-title": "J. Comput. Chem."
    },
    {
      "key": "ct0500904b00061/ct0500904b00061_1",
      "doi-asserted-by": "crossref",
      "first-page": "12709",
      "DOI": "10.1021/ja0160086",
      "volume": "123",
      "author": "Keser\u00fb G. M.",
      "year": "2001",
      "journal-title": "J. Am. Chem. Soc."
    },
    {
      "issue": "4",
      "key": "ct0500904b00062/ct0500904b00062_1",
      "doi-asserted-by": "crossref",
      "first-page": "1313",
      "DOI": "10.1021/ci049966a",
      "volume": "44",
      "author": "Chen W.",
      "year": "2004",
      "journal-title": "J. Chem. Inf. Comput. Sci."
    },
    {
      "key": "ct0500904b00063/ct0500904b00063_1",
      "doi-asserted-by": "crossref",
      "first-page": "737",
      "DOI": "10.1021/ci990322q",
      "volume": "39",
      "author": "Ivanov J.",
      "year": "1999",
      "journal-title": "J. Chem. Inf. Comput. Sci."
    },
    {
      "key": "ct0500904b00064/ct0500904b00064_1",
      "volume-title": "version 22",
      "author": "Mm",
      "year": "1992"
    },
    {
      "key": "ct0500904b00066/ct0500904b00066_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": "ct0500904b00067/ct0500904b00067_1",
      "doi-asserted-by": "crossref",
      "first-page": "197",
      "DOI": "10.1016/0010-4655(91)90094-2",
      "volume": "62",
      "author": "Davis M. E.",
      "year": "1991",
      "journal-title": "Comput. Phys. Commun."
    },
    {
      "key": "ct0500904b00068/ct0500904b00068_1",
      "first-page": "193",
      "volume": "78",
      "author": "Luo R.",
      "year": "1999",
      "journal-title": "Biophys. Chem."
    },
    {
      "key": "ct0500904b00069/ct0500904b00069_1",
      "doi-asserted-by": "crossref",
      "first-page": "176",
      "DOI": "10.1146/annurev.bb.06.060177.001055",
      "volume": "6",
      "author": "Richards F. M.",
      "year": "1977",
      "journal-title": "Annu. Rev. Biophys. Bioeng."
    },
    {
      "key": "ct0500904b00070/ct0500904b00070_1",
      "doi-asserted-by": "crossref",
      "first-page": "1109",
      "DOI": "10.1021/j100108a002",
      "volume": "97",
      "author": "Honig B.",
      "year": "1993",
      "journal-title": "J. Phys. Chem."
    },
    {
      "key": "ct0500904b00071/ct0500904b00071_1",
      "doi-asserted-by": "crossref",
      "first-page": "185",
      "DOI": "10.1080/08927028808080941",
      "volume": "1",
      "author": "van Gunsteren W. F.",
      "year": "1988",
      "journal-title": "Mol. Simul."
    },
    {
      "key": "ct0500904b00072/ct0500904b00072_1",
      "first-page": "1622",
      "volume": "38",
      "author": "Goswami S.",
      "year": "1997",
      "journal-title": "Tetrahedron Lett."
    },
    {
      "key": "ct0500904b00073/ct0500904b00073_1",
      "doi-asserted-by": "crossref",
      "first-page": "2050",
      "DOI": "10.1021/ma00140a030",
      "volume": "17",
      "author": "Nola A. D.",
      "year": "1984",
      "journal-title": "Macromolecules"
    }
  ],
  "container-title": "Journal of Chemical Theory and Computation",
  "original-title": [],
  "language": "en",
  "link": [
    {
      "URL": "https://pubs.acs.org/doi/pdf/10.1021/ct0500904",
      "content-type": "unspecified",
      "content-version": "vor",
      "intended-application": "similarity-checking"
    }
  ],
  "deposited": {
    "date-parts": [
      [
        2021,
        10,
        3
      ]
    ],
    "date-time": "2021-10-03T05:56:26Z",
    "timestamp": 1633240586000
  },
  "score": 1,
  "resource": {
    "primary": {
      "URL": "https://pubs.acs.org/doi/10.1021/ct0500904"
    }
  },
  "subtitle": [],
  "short-title": [],
  "issued": {
    "date-parts": [
      [
        2005,
        8,
        16
      ]
    ]
  },
  "references-count": 72,
  "journal-issue": {
    "issue": "5",
    "published-print": {
      "date-parts": [
        [
          2005,
          9,
          1
        ]
      ]
    }
  },
  "alternative-id": [
    "10.1021/ct0500904"
  ],
  "URL": "http://dx.doi.org/10.1021/ct0500904",
  "relation": {},
  "ISSN": [
    "1549-9618",
    "1549-9626"
  ],
  "subject": [],
  "container-title-short": "J. Chem. Theory Comput.",
  "published": {
    "date-parts": [
      [
        2005,
        8,
        16
      ]
    ]
  }
}