DOI: 10.1021/jp952642s. Quantum-Classical Molecular Dynamics Simulations of Proton Transfer Processes in Molecular Complexes and in Enzymes

Quantum-Classical Molecular Dynamics Simulations of Proton Transfer Processes in Molecular Complexes and in Enzymes

10.1021/jp952642s

Crossref journal-article

American Chemical Society (ACS)

The Journal of Physical Chemistry (316)

Bibliography

BaÅa, P., Grochowski, P., Lesyng, B., & McCammon, J. A. (1996). Quantum-Classical Molecular Dynamics Simulations of Proton Transfer Processes in Molecular Complexes and in Enzymes. The Journal of Physical Chemistry, 100(7), 2535â2545.

Authors 4

P. Bała (first)
P. Grochowski (additional)
B. Lesyng (additional)
J. A. McCammon (additional)

References 69 Referenced 93

10.1017/S0305004100016108 / Proc. Cambridge Philos. Soc. by Dirac P. A. M. (1930)
10.1007/3-540-10579-4 / Geometry of the Time-Dependent Variational Principle in Quantum Mechanics by Kramer P. (1981)
10.1002/andp.19263840602 / Ann. Phys. by Schroedinger E. (1926)
10.1002/andp.19263861802 / Ann. Phys. by Schroedinger E. (1926)
10.1016/0021-9991(91)90137-A / J. Comput. Phys. by Leforestier C. (1991)
10.1063/1.462870 / J. Chem. Phys. by Truong T. N. (1992)
10.1146/annurev.pc.45.100194.001045 / Annu. Rev. of Phys. Chem. by Kosloff R. (1994)
{'key': 'jp952642sb00008/jp952642sb00008_1', 'volume-title': 'Quantum Chemistry', 'author': 'Levine I. N.', 'year': '1978', 'edition': '2'} / Quantum Chemistry by Levine I. N. (1978)
{'key': 'jp952642sb00009/jp952642sb00009_1', 'first-page': '236', 'volume-title': 'The Role of Computational Models and Theories in Biotechnology', 'author': 'Miller W.', 'year': '1992'} / The Role of Computational Models and Theories in Biotechnology by Miller W. (1992)
10.1016/0009-2614(92)85654-S / Chem. Phys. Lett. by Makri N. (1992)
10.1103/PhysRevA.50.2953 / Phys. Rev. A by Fernandez F. M. (1994)
10.1016/0009-2614(90)80111-P / Chem. Phys. Lett. by Jaroszewski L. (1990)
10.1016/0166-1280(93)87114-S / J. Mol. Struct. (THEOCHEM) by Jaroszewski L. (1993)
10.1039/FT9918700435 / J. Chem. Soc., Faraday Trans. by Liu X. (1991)
10.1063/1.462163 / J. Chem. Phys. by Aguado A. (1992)
10.1063/1.440525 / J. Chem. Phys. by Case D. A. (1980)
10.1063/1.459739 / J. Chem. Phys. by Hong G. (1991)
10.1002/qua.560420514 / Int. J. Quant. Chem. by Aida M. (1992)
10.1016/S0166-1280(96)80005-4 / J. Mol. Struct. (THEOCHEM) by Vasilyev V. V. (1994)
10.1021/ja00260a028 / J. Am. Chem. Soc. by Field M. J. (1987)
10.1002/jcc.540130212 / J. Comput. Chem. by Luzhkov V. (1992)
10.1002/jcc.540110605 / J. Comput. Chem. by Field M. J. (1990)
10.1063/1.462794 / J. Chem. Phys. by Field M. J. (1992)
10.1016/0301-0104(93)85136-V / Chem. Phys. by Lunell S. (1993)
{'key': 'jp952642sb00025/jp952642sb00025_1', 'first-page': '2023', 'volume': '38', 'author': 'Liu H.-Y.', 'year': '1993', 'journal-title': 'Chinese Sci. Bull.'} / Chinese Sci. Bull. by Liu H.-Y. (1993)
10.1103/PhysRevB.49.5662 / Phys. Rev. B by Skokov S. (1994)
10.1063/1.465381 / J. Chem. Phys. by Carmer C. S. (1993)
10.1002/qua.560420512 / Int. J. Quantum Chem. by Maluendes S. A. (1992)
10.1103/PhysRevB.44.4052 / Phys. Rev. B by Adams G. B. (1991)
10.1143/PTPS.103.93 / Prog. Theor. Phys., Suppl. by Oguchi T. (1991)
10.1088/0953-8984/4/30/006 / Condens. Matter by Blaudeck P. (1992)
10.1016/0009-2614(94)00540-0 / Chem. Phys. Lett. by Dongqing W. (1994)
10.1063/1.468256 / J. Chem. Phys. by Dongqing W. (1994)
10.1063/1.468330 / J. Chem. Phys. by Lynch D. L. (1994)
10.1103/PhysRevB.50.15369 / Phys. Rev. B by Alfonso D. R. (1994)
10.1103/PhysRevLett.55.2471 / Phys. Rev. Lett. by Car R. (1985)
10.1080/00268979000101451 / Mol. Phys. by Remler D. K. (1990)
10.1016/0010-4655(92)90003-H / Comput. Phys. Commun. by Clarke L. J. (1992)
10.1063/1.860013 / Phys. Fluids B (Plasma Phys.) by Theilhaber J. (1992)
{'key': 'jp952642sb00040/jp952642sb00040_1', 'volume-title': 'Quantum Chem. Symp.', 'author': 'Theilhaber J.', 'year': '1994'} / Quantum Chem. Symp. by Theilhaber J. (1994)
10.1063/1.458965 / J. Chem. Phys. by Alimi R. (1990)
10.1103/RevModPhys.66.917 / Rev. Modern Phys. by Deumens E. (1994)
10.1063/1.466055 / J. Chem. Phys. by Longo R. (1993)
10.1021/j100153a009 / J. Phys. Chem. by Berendsen H. J. C. (1993)
10.1080/00268979400100884 / Mol. Phys. by Mavri J. (1994)
10.1021/j100153a010 / J. Phys. Chem. by Marvi J. (1993)
10.1016/0022-2860(94)87015-2 / J. Mol. Struct. by Mavri J. (1994)
{'key': 'jp952642sb00048/jp952642sb00048_1', 'first-page': '326', 'volume-title': 'The Role of Computational Models and Theories in Biotechnology', 'author': 'Bala P.', 'year': '1992'} / The Role of Computational Models and Theories in Biotechnology by Bala P. (1992)
10.1016/0301-0104(93)E0415-R / Chem. Phys. by Bala P. (1994)
10.1016/0009-2614(94)87055-1 / Chem. Phys. Lett. by Bala P. (1994)
10.1002/jcc.540150507 / J. Comput. Chem. by Florian J. (1994)
{'key': 'jp952642sb00053/jp952642sb00053_1', 'volume-title': '“Developing Hybrid Quantum and Classical Mechanical Methods for the Simulation of Biopolymers in Solution', 'author': 'Grochowski P.', 'year': '1995'} / “Developing Hybrid Quantum and Classical Mechanical Methods for the Simulation of Biopolymers in Solution by Grochowski P. (1995)
{'key': 'jp952642sb00053/jp952642sb00053_2', 'author': 'Grochowski P.', 'journal-title': 'Int. J. Quant. Chem.'} / Int. J. Quant. Chem. by Grochowski P.
{'key': 'jp952642sb00054/jp952642sb00054_1', 'volume-title': 'Quantum Mechanical Simulations Methods for Studying Biological Systems', 'author': 'Bala P.', 'year': '1995'} / Quantum Mechanical Simulations Methods for Studying Biological Systems by Bala P. (1995)
10.1063/1.458965 / J. Chem. Phys. by Alimi R. (1990)
10.1126/science.2274785 / Science by Scott D. L. (1990)
10.1126/science.2274787 / Science by White S. P. (1990)
10.1126/science.2274788 / Science by Scott D. L. (1990)
10.1021/jm00094a003 / J. Med. Chem. by Bennion C. (1992)
10.1002/prot.340140107 / Proteins by Sessions R. B. (1992)
10.1021/bi00161a030 / Biochemistry by Rucker J. (1992)
10.1016/0045-2068(90)90026-2 / Bioorg. Chem. by Northrop D. B. (1990)
10.1126/science.2646716 / Science by Cha Y. (1989)
10.1021/j100370a004 / J. Phys. Chem. by Kim H. J. (1990)
{'key': 'jp952642sb00065/jp952642sb00065_1', 'volume-title': 'Laboratory of Physical Chemistry', 'author': 'Van Gunsteren W. F.', 'year': '1987'} / Laboratory of Physical Chemistry by Van Gunsteren W. F. (1987)
10.1016/0301-0104(93)80238-5 / Chem. Phys. by Bruehl M. (1993)
10.1016/0301-0104(93)85117-Q / Chem. Phys. by Borgis D. (1993)
10.1063/1.459733 / J. Chem. Phys. by Borgis D. (1991)
10.1016/0167-4838(93)90139-I / Biochim. Biophys. Acta by Jones S. T. (1993)

Dates

Type	When
Created	23 years, 1 month ago (July 26, 2002, 12:43 a.m.)
Deposited	3 years, 11 months ago (Sept. 22, 2021, 5:45 p.m.)
Indexed	1 year, 6 months ago (Feb. 11, 2024, 12:27 a.m.)
Issued	29 years, 7 months ago (Jan. 1, 1996)
Published	29 years, 7 months ago (Jan. 1, 1996)
Published Online	29 years, 6 months ago (Feb. 15, 1996)
Published Print	29 years, 7 months ago (Jan. 1, 1996)

Funders 0

None

BibTeX

@article{Ba_a_1996, title={Quantum-Classical Molecular Dynamics Simulations of Proton Transfer Processes in Molecular Complexes and in Enzymes}, volume={100}, ISSN={1541-5740}, url={http://dx.doi.org/10.1021/jp952642s}, DOI={10.1021/jp952642s}, number={7}, journal={The Journal of Physical Chemistry}, publisher={American Chemical Society (ACS)}, author={Bała, P. and Grochowski, P. and Lesyng, B. and McCammon, J. A.}, year={1996}, month=jan, pages={2535–2545} }

JSON

{
  "indexed": {
    "date-parts": [
      [
        2024,
        2,
        11
      ]
    ],
    "date-time": "2024-02-11T05:27:53Z",
    "timestamp": 1707629273545
  },
  "reference-count": 69,
  "publisher": "American Chemical Society (ACS)",
  "issue": "7",
  "content-domain": {
    "domain": [],
    "crossmark-restriction": false
  },
  "published-print": {
    "date-parts": [
      [
        1996,
        1,
        1
      ]
    ]
  },
  "DOI": "10.1021/jp952642s",
  "type": "journal-article",
  "created": {
    "date-parts": [
      [
        2002,
        7,
        26
      ]
    ],
    "date-time": "2002-07-26T04:43:17Z",
    "timestamp": 1027658597000
  },
  "page": "2535-2545",
  "source": "Crossref",
  "is-referenced-by-count": 93,
  "title": "Quantum-Classical Molecular Dynamics Simulations of Proton Transfer Processes in Molecular Complexes and in Enzymes",
  "prefix": "10.1021",
  "volume": "100",
  "author": [
    {
      "given": "P.",
      "family": "Ba\u0142a",
      "sequence": "first",
      "affiliation": [
        {
          "name": "Institute of Physics, N. Copernicus University, Grudzia\u0327dzka 5/7, 87-100 Toru\u0144, Poland; Department of Biophysics, Warsaw University, Zwirki i Wigury 93, 02-089 Warsaw, Poland; Interdisciplinary Centre for Mathematical and Computational Modelling, Warsaw University, Banacha 2, 02-097 Warsaw, Poland; and Department of Chemistry and Biochemistry, and Department of Pharmacology, University of California at San Diego, La Jolla, California 92093-0365"
        }
      ]
    },
    {
      "given": "P.",
      "family": "Grochowski",
      "sequence": "additional",
      "affiliation": [
        {
          "name": "Institute of Physics, N. Copernicus University, Grudzia\u0327dzka 5/7, 87-100 Toru\u0144, Poland; Department of Biophysics, Warsaw University, Zwirki i Wigury 93, 02-089 Warsaw, Poland; Interdisciplinary Centre for Mathematical and Computational Modelling, Warsaw University, Banacha 2, 02-097 Warsaw, Poland; and Department of Chemistry and Biochemistry, and Department of Pharmacology, University of California at San Diego, La Jolla, California 92093-0365"
        }
      ]
    },
    {
      "given": "B.",
      "family": "Lesyng",
      "sequence": "additional",
      "affiliation": [
        {
          "name": "Institute of Physics, N. Copernicus University, Grudzia\u0327dzka 5/7, 87-100 Toru\u0144, Poland; Department of Biophysics, Warsaw University, Zwirki i Wigury 93, 02-089 Warsaw, Poland; Interdisciplinary Centre for Mathematical and Computational Modelling, Warsaw University, Banacha 2, 02-097 Warsaw, Poland; and Department of Chemistry and Biochemistry, and Department of Pharmacology, University of California at San Diego, La Jolla, California 92093-0365"
        }
      ]
    },
    {
      "given": "J. A.",
      "family": "McCammon",
      "sequence": "additional",
      "affiliation": [
        {
          "name": "Institute of Physics, N. Copernicus University, Grudzia\u0327dzka 5/7, 87-100 Toru\u0144, Poland; Department of Biophysics, Warsaw University, Zwirki i Wigury 93, 02-089 Warsaw, Poland; Interdisciplinary Centre for Mathematical and Computational Modelling, Warsaw University, Banacha 2, 02-097 Warsaw, Poland; and Department of Chemistry and Biochemistry, and Department of Pharmacology, University of California at San Diego, La Jolla, California 92093-0365"
        }
      ]
    }
  ],
  "member": "316",
  "published-online": {
    "date-parts": [
      [
        1996,
        2,
        15
      ]
    ]
  },
  "reference": [
    {
      "key": "jp952642sb00001/jp952642sb00001_1",
      "doi-asserted-by": "crossref",
      "first-page": "376",
      "DOI": "10.1017/S0305004100016108",
      "volume": "26",
      "author": "Dirac P. A. M.",
      "year": "1930",
      "journal-title": "Proc. Cambridge Philos. Soc."
    },
    {
      "key": "jp952642sb00002/jp952642sb00002_1",
      "doi-asserted-by": "crossref",
      "DOI": "10.1007/3-540-10579-4",
      "volume-title": "Geometry of the Time-Dependent Variational Principle in Quantum Mechanics",
      "author": "Kramer P.",
      "year": "1981"
    },
    {
      "key": "jp952642sb00003/jp952642sb00003_1",
      "doi-asserted-by": "crossref",
      "first-page": "489",
      "DOI": "10.1002/andp.19263840602",
      "volume": "79",
      "author": "Schroedinger E.",
      "year": "1926",
      "journal-title": "Ann. Phys."
    },
    {
      "key": "jp952642sb00004/jp952642sb00004_1",
      "doi-asserted-by": "crossref",
      "first-page": "109",
      "DOI": "10.1002/andp.19263861802",
      "volume": "81",
      "author": "Schroedinger E.",
      "year": "1926",
      "journal-title": "Ann. Phys."
    },
    {
      "key": "jp952642sb00005/jp952642sb00005_1",
      "doi-asserted-by": "crossref",
      "first-page": "59",
      "DOI": "10.1016/0021-9991(91)90137-A",
      "volume": "94",
      "author": "Leforestier C.",
      "year": "1991",
      "journal-title": "J. Comput. Phys."
    },
    {
      "key": "jp952642sb00006/jp952642sb00006_1",
      "doi-asserted-by": "crossref",
      "first-page": "2077",
      "DOI": "10.1063/1.462870",
      "volume": "96",
      "author": "Truong T. N.",
      "year": "1992",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "jp952642sb00007/jp952642sb00007_1",
      "doi-asserted-by": "crossref",
      "first-page": "145",
      "DOI": "10.1146/annurev.pc.45.100194.001045",
      "volume": "45",
      "author": "Kosloff R.",
      "year": "1994",
      "journal-title": "Annu. Rev. of Phys. Chem."
    },
    {
      "key": "jp952642sb00008/jp952642sb00008_1",
      "volume-title": "Quantum Chemistry",
      "author": "Levine I. N.",
      "year": "1978",
      "edition": "2"
    },
    {
      "key": "jp952642sb00009/jp952642sb00009_1",
      "first-page": "236",
      "volume-title": "The Role of Computational Models and Theories in Biotechnology",
      "author": "Miller W.",
      "year": "1992"
    },
    {
      "key": "jp952642sb00010/jp952642sb00010_1",
      "doi-asserted-by": "crossref",
      "first-page": "435",
      "DOI": "10.1016/0009-2614(92)85654-S",
      "volume": "193",
      "author": "Makri N.",
      "year": "1992",
      "journal-title": "Chem. Phys. Lett."
    },
    {
      "key": "jp952642sb00011/jp952642sb00011_1",
      "doi-asserted-by": "crossref",
      "first-page": "2953",
      "DOI": "10.1103/PhysRevA.50.2953",
      "volume": "50",
      "author": "Fernandez F. M.",
      "year": "1994",
      "journal-title": "Phys. Rev. A"
    },
    {
      "key": "jp952642sb00012/jp952642sb00012_1",
      "doi-asserted-by": "crossref",
      "first-page": "282",
      "DOI": "10.1016/0009-2614(90)80111-P",
      "volume": "175",
      "author": "Jaroszewski L.",
      "year": "1990",
      "journal-title": "Chem. Phys. Lett."
    },
    {
      "key": "jp952642sb00013/jp952642sb00013_1",
      "doi-asserted-by": "crossref",
      "first-page": "57",
      "DOI": "10.1016/0166-1280(93)87114-S",
      "volume": "283",
      "author": "Jaroszewski L.",
      "year": "1993",
      "journal-title": "J. Mol. Struct. (THEOCHEM)"
    },
    {
      "key": "jp952642sb00014/jp952642sb00014_1",
      "doi-asserted-by": "crossref",
      "first-page": "435",
      "DOI": "10.1039/FT9918700435",
      "volume": "87",
      "author": "Liu X.",
      "year": "1991",
      "journal-title": "J. Chem. Soc., Faraday Trans."
    },
    {
      "key": "jp952642sb00015/jp952642sb00015_1",
      "doi-asserted-by": "crossref",
      "first-page": "1265",
      "DOI": "10.1063/1.462163",
      "volume": "96",
      "author": "Aguado A.",
      "year": "1992",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "jp952642sb00016/jp952642sb00016_1",
      "doi-asserted-by": "crossref",
      "first-page": "3294",
      "DOI": "10.1063/1.440525",
      "volume": "73",
      "author": "Case D. A.",
      "year": "1980",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "jp952642sb00017/jp952642sb00017_1",
      "doi-asserted-by": "crossref",
      "first-page": "3679",
      "DOI": "10.1063/1.459739",
      "volume": "94",
      "author": "Hong G.",
      "year": "1991",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "jp952642sb00018/jp952642sb00018_1",
      "doi-asserted-by": "crossref",
      "first-page": "1353",
      "DOI": "10.1002/qua.560420514",
      "volume": "42",
      "author": "Aida M.",
      "year": "1992",
      "journal-title": "Int. J. Quant. Chem."
    },
    {
      "key": "jp952642sb00019/jp952642sb00019_1",
      "doi-asserted-by": "crossref",
      "first-page": "129",
      "DOI": "10.1016/S0166-1280(96)80005-4",
      "volume": "304",
      "author": "Vasilyev V. V.",
      "year": "1994",
      "journal-title": "J. Mol. Struct. (THEOCHEM)"
    },
    {
      "key": "jp952642sb00020/jp952642sb00020_1",
      "doi-asserted-by": "crossref",
      "first-page": "8092",
      "DOI": "10.1021/ja00260a028",
      "volume": "109",
      "author": "Field M. J.",
      "year": "1987",
      "journal-title": "J. Am. Chem. Soc."
    },
    {
      "key": "jp952642sb00021/jp952642sb00021_1",
      "doi-asserted-by": "crossref",
      "first-page": "199",
      "DOI": "10.1002/jcc.540130212",
      "volume": "13",
      "author": "Luzhkov V.",
      "year": "1992",
      "journal-title": "J. Comput. Chem."
    },
    {
      "key": "jp952642sb00022/jp952642sb00022_1",
      "doi-asserted-by": "crossref",
      "first-page": "700",
      "DOI": "10.1002/jcc.540110605",
      "volume": "11",
      "author": "Field M. J.",
      "year": "1990",
      "journal-title": "J. Comput. Chem."
    },
    {
      "key": "jp952642sb00023/jp952642sb00023_1",
      "doi-asserted-by": "crossref",
      "first-page": "4583",
      "DOI": "10.1063/1.462794",
      "volume": "96",
      "author": "Field M. J.",
      "year": "1992",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "jp952642sb00024/jp952642sb00024_1",
      "doi-asserted-by": "crossref",
      "first-page": "119",
      "DOI": "10.1016/0301-0104(93)85136-V",
      "volume": "171",
      "author": "Lunell S.",
      "year": "1993",
      "journal-title": "Chem. Phys."
    },
    {
      "key": "jp952642sb00025/jp952642sb00025_1",
      "first-page": "2023",
      "volume": "38",
      "author": "Liu H.-Y.",
      "year": "1993",
      "journal-title": "Chinese Sci. Bull."
    },
    {
      "key": "jp952642sb00026/jp952642sb00026_1",
      "doi-asserted-by": "crossref",
      "first-page": "5662",
      "DOI": "10.1103/PhysRevB.49.5662",
      "volume": "49",
      "author": "Skokov S.",
      "year": "1994",
      "journal-title": "Phys. Rev. B"
    },
    {
      "key": "jp952642sb00027/jp952642sb00027_1",
      "doi-asserted-by": "crossref",
      "first-page": "1356",
      "DOI": "10.1063/1.465381",
      "volume": "99",
      "author": "Carmer C. S.",
      "year": "1993",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "jp952642sb00028/jp952642sb00028_1",
      "doi-asserted-by": "crossref",
      "first-page": "1327",
      "DOI": "10.1002/qua.560420512",
      "volume": "42",
      "author": "Maluendes S. A.",
      "year": "1992",
      "journal-title": "Int. J. Quantum Chem."
    },
    {
      "key": "jp952642sb00029/jp952642sb00029_1",
      "doi-asserted-by": "crossref",
      "first-page": "4052",
      "DOI": "10.1103/PhysRevB.44.4052",
      "volume": "44",
      "author": "Adams G. B.",
      "year": "1991",
      "journal-title": "Phys. Rev. B"
    },
    {
      "key": "jp952642sb00030/jp952642sb00030_1",
      "doi-asserted-by": "crossref",
      "first-page": "93",
      "DOI": "10.1143/PTPS.103.93",
      "volume": "103",
      "author": "Oguchi T.",
      "year": "1991",
      "journal-title": "Prog. Theor. Phys., Suppl."
    },
    {
      "key": "jp952642sb00031/jp952642sb00031_1",
      "doi-asserted-by": "crossref",
      "first-page": "6389",
      "DOI": "10.1088/0953-8984/4/30/006",
      "volume": "4",
      "author": "Blaudeck P.",
      "year": "1992",
      "journal-title": "Condens. Matter"
    },
    {
      "key": "jp952642sb00032/jp952642sb00032_1",
      "doi-asserted-by": "crossref",
      "first-page": "291",
      "DOI": "10.1016/0009-2614(94)00540-0",
      "volume": "224",
      "author": "Dongqing W.",
      "year": "1994",
      "journal-title": "Chem. Phys. Lett."
    },
    {
      "key": "jp952642sb00033/jp952642sb00033_1",
      "doi-asserted-by": "crossref",
      "first-page": "7633",
      "DOI": "10.1063/1.468256",
      "volume": "101",
      "author": "Dongqing W.",
      "year": "1994",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "jp952642sb00034/jp952642sb00034_1",
      "doi-asserted-by": "crossref",
      "first-page": "7048",
      "DOI": "10.1063/1.468330",
      "volume": "101",
      "author": "Lynch D. L.",
      "year": "1994",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "jp952642sb00035/jp952642sb00035_1",
      "doi-asserted-by": "crossref",
      "first-page": "15369",
      "DOI": "10.1103/PhysRevB.50.15369",
      "volume": "50",
      "author": "Alfonso D. R.",
      "year": "1994",
      "journal-title": "Phys. Rev. B"
    },
    {
      "key": "jp952642sb00036/jp952642sb00036_1",
      "doi-asserted-by": "crossref",
      "first-page": "2471",
      "DOI": "10.1103/PhysRevLett.55.2471",
      "volume": "55",
      "author": "Car R.",
      "year": "1985",
      "journal-title": "Phys. Rev. Lett."
    },
    {
      "key": "jp952642sb00037/jp952642sb00037_1",
      "doi-asserted-by": "crossref",
      "first-page": "921",
      "DOI": "10.1080/00268979000101451",
      "volume": "70",
      "author": "Remler D. K.",
      "year": "1990",
      "journal-title": "Mol. Phys."
    },
    {
      "key": "jp952642sb00038/jp952642sb00038_1",
      "doi-asserted-by": "crossref",
      "first-page": "14",
      "DOI": "10.1016/0010-4655(92)90003-H",
      "volume": "72",
      "author": "Clarke L. J.",
      "year": "1992",
      "journal-title": "Comput. Phys. Commun."
    },
    {
      "key": "jp952642sb00039/jp952642sb00039_1",
      "doi-asserted-by": "crossref",
      "first-page": "2044",
      "DOI": "10.1063/1.860013",
      "volume": "4",
      "author": "Theilhaber J.",
      "year": "1992",
      "journal-title": "Phys. Fluids B (Plasma Phys.)"
    },
    {
      "key": "jp952642sb00040/jp952642sb00040_1",
      "volume-title": "Quantum Chem. Symp.",
      "author": "Theilhaber J.",
      "year": "1994"
    },
    {
      "key": "jp952642sb00041/jp952642sb00041_1",
      "doi-asserted-by": "crossref",
      "first-page": "6484",
      "DOI": "10.1063/1.458965",
      "volume": "93",
      "author": "Alimi R.",
      "year": "1990",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "jp952642sb00042/jp952642sb00042_1",
      "doi-asserted-by": "crossref",
      "first-page": "917",
      "DOI": "10.1103/RevModPhys.66.917",
      "volume": "66",
      "author": "Deumens E.",
      "year": "1994",
      "journal-title": "Rev. Modern Phys."
    },
    {
      "key": "jp952642sb00043/jp952642sb00043_1",
      "doi-asserted-by": "crossref",
      "first-page": "4554",
      "DOI": "10.1063/1.466055",
      "volume": "99",
      "author": "Longo R.",
      "year": "1993",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "jp952642sb00044/jp952642sb00044_1",
      "doi-asserted-by": "crossref",
      "first-page": "13464",
      "DOI": "10.1021/j100153a009",
      "volume": "97",
      "author": "Berendsen H. J. C.",
      "year": "1993",
      "journal-title": "J. Phys. Chem."
    },
    {
      "key": "jp952642sb00045/jp952642sb00045_1",
      "doi-asserted-by": "crossref",
      "first-page": "1249",
      "DOI": "10.1080/00268979400100884",
      "volume": "82",
      "author": "Mavri J.",
      "year": "1994",
      "journal-title": "Mol. Phys."
    },
    {
      "key": "jp952642sb00046/jp952642sb00046_1",
      "doi-asserted-by": "crossref",
      "first-page": "13469",
      "DOI": "10.1021/j100153a010",
      "volume": "97",
      "author": "Marvi J.",
      "year": "1993",
      "journal-title": "J. Phys. Chem."
    },
    {
      "key": "jp952642sb00047/jp952642sb00047_1",
      "doi-asserted-by": "crossref",
      "first-page": "1",
      "DOI": "10.1016/0022-2860(94)87015-2",
      "volume": "322",
      "author": "Mavri J.",
      "year": "1994",
      "journal-title": "J. Mol. Struct."
    },
    {
      "key": "jp952642sb00048/jp952642sb00048_1",
      "first-page": "326",
      "volume-title": "The Role of Computational Models and Theories in Biotechnology",
      "author": "Bala P.",
      "year": "1992"
    },
    {
      "key": "jp952642sb00049/jp952642sb00049_1",
      "doi-asserted-by": "crossref",
      "first-page": "271",
      "DOI": "10.1016/0301-0104(93)E0415-R",
      "volume": "180",
      "author": "Bala P.",
      "year": "1994",
      "journal-title": "Chem. Phys."
    },
    {
      "key": "jp952642sb00050/jp952642sb00050_1",
      "doi-asserted-by": "crossref",
      "first-page": "259",
      "DOI": "10.1016/0009-2614(94)87055-1",
      "volume": "219",
      "author": "Bala P.",
      "year": "1994",
      "journal-title": "Chem. Phys. Lett."
    },
    {
      "key": "jp952642sb00052/jp952642sb00052_1",
      "doi-asserted-by": "crossref",
      "first-page": "553",
      "DOI": "10.1002/jcc.540150507",
      "volume": "15",
      "author": "Florian J.",
      "year": "1994",
      "journal-title": "J. Comput. Chem."
    },
    {
      "key": "jp952642sb00053/jp952642sb00053_1",
      "volume-title": "\u201cDeveloping Hybrid Quantum and Classical Mechanical Methods for the Simulation of Biopolymers in Solution",
      "author": "Grochowski P.",
      "year": "1995"
    },
    {
      "key": "jp952642sb00053/jp952642sb00053_2",
      "author": "Grochowski P.",
      "journal-title": "Int. J. Quant. Chem."
    },
    {
      "key": "jp952642sb00054/jp952642sb00054_1",
      "volume-title": "Quantum Mechanical Simulations Methods for Studying Biological Systems",
      "author": "Bala P.",
      "year": "1995"
    },
    {
      "key": "jp952642sb00055/jp952642sb00055_1",
      "doi-asserted-by": "crossref",
      "first-page": "6484",
      "DOI": "10.1063/1.458965",
      "volume": "93",
      "author": "Alimi R.",
      "year": "1990",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "jp952642sb00056/jp952642sb00056_1",
      "doi-asserted-by": "crossref",
      "first-page": "1541",
      "DOI": "10.1126/science.2274785",
      "volume": "250",
      "author": "Scott D. L.",
      "year": "1990",
      "journal-title": "Science"
    },
    {
      "key": "jp952642sb00057/jp952642sb00057_1",
      "doi-asserted-by": "crossref",
      "first-page": "1560",
      "DOI": "10.1126/science.2274787",
      "volume": "250",
      "author": "White S. P.",
      "year": "1990",
      "journal-title": "Science"
    },
    {
      "key": "jp952642sb00058/jp952642sb00058_1",
      "doi-asserted-by": "crossref",
      "first-page": "1563",
      "DOI": "10.1126/science.2274788",
      "volume": "250",
      "author": "Scott D. L.",
      "year": "1990",
      "journal-title": "Science"
    },
    {
      "key": "jp952642sb00059/jp952642sb00059_1",
      "doi-asserted-by": "crossref",
      "first-page": "2939",
      "DOI": "10.1021/jm00094a003",
      "volume": "35",
      "author": "Bennion C.",
      "year": "1992",
      "journal-title": "J. Med. Chem."
    },
    {
      "key": "jp952642sb00060/jp952642sb00060_1",
      "doi-asserted-by": "crossref",
      "first-page": "45",
      "DOI": "10.1002/prot.340140107",
      "volume": "14",
      "author": "Sessions R. B.",
      "year": "1992",
      "journal-title": "Proteins"
    },
    {
      "key": "jp952642sb00061/jp952642sb00061_1",
      "doi-asserted-by": "crossref",
      "first-page": "11489",
      "DOI": "10.1021/bi00161a030",
      "volume": "31",
      "author": "Rucker J.",
      "year": "1992",
      "journal-title": "Biochemistry"
    },
    {
      "key": "jp952642sb00062/jp952642sb00062_1",
      "doi-asserted-by": "crossref",
      "first-page": "435",
      "DOI": "10.1016/0045-2068(90)90026-2",
      "volume": "18",
      "author": "Northrop D. B.",
      "year": "1990",
      "journal-title": "Bioorg. Chem."
    },
    {
      "key": "jp952642sb00063/jp952642sb00063_1",
      "doi-asserted-by": "crossref",
      "first-page": "1325",
      "DOI": "10.1126/science.2646716",
      "volume": "243",
      "author": "Cha Y.",
      "year": "1989",
      "journal-title": "Science"
    },
    {
      "key": "jp952642sb00064/jp952642sb00064_1",
      "doi-asserted-by": "crossref",
      "first-page": "2736",
      "DOI": "10.1021/j100370a004",
      "volume": "94",
      "author": "Kim H. J.",
      "year": "1990",
      "journal-title": "J. Phys. Chem."
    },
    {
      "key": "jp952642sb00065/jp952642sb00065_1",
      "volume-title": "Laboratory of Physical Chemistry",
      "author": "Van Gunsteren W. F.",
      "year": "1987"
    },
    {
      "key": "jp952642sb00067/jp952642sb00067_1",
      "doi-asserted-by": "crossref",
      "first-page": "205",
      "DOI": "10.1016/0301-0104(93)80238-5",
      "volume": "175",
      "author": "Bruehl M.",
      "year": "1993",
      "journal-title": "Chem. Phys."
    },
    {
      "key": "jp952642sb00068/jp952642sb00068_1",
      "doi-asserted-by": "crossref",
      "first-page": "315",
      "DOI": "10.1016/0301-0104(93)85117-Q",
      "volume": "170",
      "author": "Borgis D.",
      "year": "1993",
      "journal-title": "Chem. Phys."
    },
    {
      "key": "jp952642sb00069/jp952642sb00069_1",
      "doi-asserted-by": "crossref",
      "first-page": "361",
      "DOI": "10.1063/1.459733",
      "volume": "94",
      "author": "Borgis D.",
      "year": "1991",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "jp952642sb00070/jp952642sb00070_1",
      "doi-asserted-by": "crossref",
      "first-page": "135",
      "DOI": "10.1016/0167-4838(93)90139-I",
      "volume": "1162",
      "author": "Jones S. T.",
      "year": "1993",
      "journal-title": "Biochim. Biophys. Acta"
    }
  ],
  "container-title": "The Journal of Physical Chemistry",
  "original-title": [],
  "language": "en",
  "link": [
    {
      "URL": "https://pubs.acs.org/doi/pdf/10.1021/jp952642s",
      "content-type": "unspecified",
      "content-version": "vor",
      "intended-application": "similarity-checking"
    }
  ],
  "deposited": {
    "date-parts": [
      [
        2021,
        9,
        22
      ]
    ],
    "date-time": "2021-09-22T21:45:43Z",
    "timestamp": 1632347143000
  },
  "score": 1,
  "resource": {
    "primary": {
      "URL": "https://pubs.acs.org/doi/10.1021/jp952642s"
    }
  },
  "subtitle": [],
  "short-title": [],
  "issued": {
    "date-parts": [
      [
        1996,
        1,
        1
      ]
    ]
  },
  "references-count": 69,
  "journal-issue": {
    "issue": "7",
    "published-print": {
      "date-parts": [
        [
          1996,
          1,
          1
        ]
      ]
    }
  },
  "alternative-id": [
    "10.1021/jp952642s"
  ],
  "URL": "http://dx.doi.org/10.1021/jp952642s",
  "relation": {},
  "ISSN": [
    "0022-3654",
    "1541-5740"
  ],
  "subject": [],
  "container-title-short": "J. Phys. Chem.",
  "published": {
    "date-parts": [
      [
        1996,
        1,
        1
      ]
    ]
  }
}