DOI: 10.1021/ja011384b. Hydride Transfer in Liver Alcohol Dehydrogenase: Quantum Dynamics, Kinetic Isotope Effects, and Role of Enzyme Motion

Hydride Transfer in Liver Alcohol Dehydrogenase: Quantum Dynamics, Kinetic Isotope Effects, and Role of Enzyme Motion

10.1021/ja011384b

Crossref journal-article

American Chemical Society (ACS)

Journal of the American Chemical Society (316)

Bibliography

Billeter, S. R., Webb, S. P., Agarwal, P. K., Iordanov, T., & Hammes-Schiffer, S. (2001). Hydride Transfer in Liver Alcohol Dehydrogenase:â Quantum Dynamics, Kinetic Isotope Effects, and Role of Enzyme Motion. Journal of the American Chemical Society, 123(45), 11262â11272.

Authors 5

Salomon R. Billeter (first)
Simon P. Webb (additional)
Pratul K. Agarwal (additional)
Tzvetelin Iordanov (additional)
Sharon Hammes-Schiffer (additional)

References 37 Referenced 174

10.1021/bi00072a003 / Biochemistry by Bahnson B. J. (1993)
{'key': 'ja011384bb00002/ja011384bb00002_1', 'first-page': '374', 'volume': '249', 'author': 'Bahnson B. J.', 'year': '1995', 'journal-title': 'Methods Enzymol.'} / Methods Enzymol. by Bahnson B. J. (1995)
10.1073/pnas.94.24.12797 / Proc. Natl. Acad. Sci. U.S.A. by Bahnson B. J. (1997)
10.1021/ja9824425 / J. Am. Chem. Soc. by Rucker J. (1999)
10.1021/ja001476l / J. Am. Chem. Soc. by Alhambra C. (2000)
10.1021/jp001635n / J. Phys. Chem. B by Webb S. P. (2000)
10.1006/bioo.1999.1139 / Bioorg. Chem. by Luo J. (1999)
10.1063/1.1356441 / J. Chem. Phys. by Billeter S. R. (2001)
{'key': 'ja011384bb00009/ja011384bb00009_1', 'volume-title': 'Computer Modeling of Chemical Reactions in Enzymes and Solutions', 'author': 'Warshel A.', 'year': '1991'} / Computer Modeling of Chemical Reactions in Enzymes and Solutions by Warshel A. (1991)
10.1063/1.1289528 / J. Chem. Phys. by Webb S. P. (2000)
{'key': 'ja011384bb00011/ja011384bb00011_1', 'volume-title': 'Biomolecular Simulation:\u2009 The GROMOS96 Manual and User Guide', 'author': 'van Gunsteren W. F.', 'year': '1996'} / Biomolecular Simulation: The GROMOS96 Manual and User Guide by van Gunsteren W. F. (1996)
10.1016/S0009-2614(01)00298-6 / Chem. Phys. Lett. by Iordanov T. (2001)
10.1103/PhysRev.40.749 / Phys. Rev. by Wigner E. (1932)
10.1146/annurev.pc.15.100164.001103 / Annu. Rev. Phys. Chem. by Marcus R. A. (1964)
10.1016/0301-0104(80)85267-0 / Chem. Phys. by Zusman L. D. (1980)
10.1021/j100209a016 / J. Phys. Chem. by Warshel A. (1982)
10.1063/1.459255 / J. Chem. Phys. by King G. (1990)
10.1021/jp984217f / J. Phys. Chem. A by Scott W. R. P. (1999)
{'key': 'ja011384bb00019/ja011384bb00019_1', 'volume-title': 'Computer Simulation of Biomolecular Systems:\u2009 Theoretical and Experimental Applications', 'volume': '2', 'author': 'van Gunsteren W. F.', 'year': '1993'} / Computer Simulation of Biomolecular Systems: Theoretical and Experimental Applications by van Gunsteren W. F. (1993)
10.1063/1.1749657 / J. Chem. Phys. by Kirkwood J. G. (1935)
10.1063/1.464727 / J. Chem. Phys. by Azzouz H. (1993)
10.1063/1.468678 / J. Chem. Phys. by Staib A. (1995)
10.1016/0021-9991(77)90098-5 / J. Comput. Phys. by Ryckaert J.-P. (1977)
10.1063/1.448118 / J. Chem. Phys. by Berendsen H. J. C. (1994)
{'key': 'ja011384bb00025/ja011384bb00025_1', 'volume-title': 'Algorithms for Chemical Computation', 'author': 'Bennett C. H.', 'year': '1997'} / Algorithms for Chemical Computation by Bennett C. H. (1997)
10.1063/1.1730846 / J. Chem. Phys. by Keck J. C. (1960)
10.1063/1.1679032 / J. Chem. Phys. by Anderson J. B. (1973)
10.1063/1.459170 / J. Chem. Phys. by Tully J. C. (1990)
10.1063/1.467455 / J. Chem. Phys. by Hammes-Schiffer S. (1994)
10.1021/jp983246n / J. Phys. Chem. A by Hammes-Schiffer S. (1998)
10.1063/1.470162 / J. Chem. Phys. by Hammes-Schiffer S. (1995)
{'key': 'ja011384bb00032/ja011384bb00032_1', 'volume-title': 'Computer Simulation of Liquids', 'author': 'Allen M. P.', 'year': '1989'} / Computer Simulation of Liquids by Allen M. P. (1989)
10.1016/0021-9991(83)90014-1 / J. Comput. Phys. by Andersen H. C. (1983)
10.1021/jo00060a017 / J. Org. Chem. by Wu Y.-D. (1993)
10.1007/978-3-662-22455-7 / Tables of Spectral Data for Structure Determination of Organic Compounds by Pretsch E. (1983)
10.1021/bi00183a028 / Biochemistry by Ramaswamy S. (1994)
10.1021/bi00092a031 / Biochemistry by Shearer G. L. (1993)

Dates

Type	When
Created	23 years, 1 month ago (July 26, 2002, 12:39 a.m.)
Deposited	2 years, 4 months ago (March 30, 2023, 7:17 p.m.)
Indexed	4 months ago (April 24, 2025, 6:24 p.m.)
Issued	23 years, 10 months ago (Oct. 17, 2001)
Published	23 years, 10 months ago (Oct. 17, 2001)
Published Online	23 years, 10 months ago (Oct. 17, 2001)
Published Print	23 years, 9 months ago (Nov. 1, 2001)

Funders 0

None

BibTeX

@article{Billeter_2001, title={Hydride Transfer in Liver Alcohol Dehydrogenase: Quantum Dynamics, Kinetic Isotope Effects, and Role of Enzyme Motion}, volume={123}, ISSN={1520-5126}, url={http://dx.doi.org/10.1021/ja011384b}, DOI={10.1021/ja011384b}, number={45}, journal={Journal of the American Chemical Society}, publisher={American Chemical Society (ACS)}, author={Billeter, Salomon R. and Webb, Simon P. and Agarwal, Pratul K. and Iordanov, Tzvetelin and Hammes-Schiffer, Sharon}, year={2001}, month=oct, pages={11262–11272} }

JSON

{
  "indexed": {
    "date-parts": [
      [
        2025,
        4,
        24
      ]
    ],
    "date-time": "2025-04-24T22:24:01Z",
    "timestamp": 1745533441464
  },
  "reference-count": 37,
  "publisher": "American Chemical Society (ACS)",
  "issue": "45",
  "content-domain": {
    "domain": [],
    "crossmark-restriction": false
  },
  "published-print": {
    "date-parts": [
      [
        2001,
        11,
        1
      ]
    ]
  },
  "DOI": "10.1021/ja011384b",
  "type": "journal-article",
  "created": {
    "date-parts": [
      [
        2002,
        7,
        26
      ]
    ],
    "date-time": "2002-07-26T04:39:27Z",
    "timestamp": 1027658367000
  },
  "page": "11262-11272",
  "source": "Crossref",
  "is-referenced-by-count": 174,
  "title": "Hydride Transfer in Liver Alcohol Dehydrogenase:\u2009 Quantum Dynamics, Kinetic Isotope Effects, and Role of Enzyme Motion",
  "prefix": "10.1021",
  "volume": "123",
  "author": [
    {
      "given": "Salomon R.",
      "family": "Billeter",
      "sequence": "first",
      "affiliation": [
        {
          "name": "Contribution from the Department of Chemistry, 152 Davey Laboratory, Pennsylvania State University, University Park, Pennsylvania 16802"
        }
      ]
    },
    {
      "given": "Simon P.",
      "family": "Webb",
      "sequence": "additional",
      "affiliation": [
        {
          "name": "Contribution from the Department of Chemistry, 152 Davey Laboratory, Pennsylvania State University, University Park, Pennsylvania 16802"
        }
      ]
    },
    {
      "given": "Pratul K.",
      "family": "Agarwal",
      "sequence": "additional",
      "affiliation": [
        {
          "name": "Contribution from the Department of Chemistry, 152 Davey Laboratory, Pennsylvania State University, University Park, Pennsylvania 16802"
        }
      ]
    },
    {
      "given": "Tzvetelin",
      "family": "Iordanov",
      "sequence": "additional",
      "affiliation": [
        {
          "name": "Contribution from the Department of Chemistry, 152 Davey Laboratory, Pennsylvania State University, University Park, Pennsylvania 16802"
        }
      ]
    },
    {
      "given": "Sharon",
      "family": "Hammes-Schiffer",
      "sequence": "additional",
      "affiliation": [
        {
          "name": "Contribution from the Department of Chemistry, 152 Davey Laboratory, Pennsylvania State University, University Park, Pennsylvania 16802"
        }
      ]
    }
  ],
  "member": "316",
  "published-online": {
    "date-parts": [
      [
        2001,
        10,
        17
      ]
    ]
  },
  "reference": [
    {
      "key": "ja011384bb00001/ja011384bb00001_1",
      "doi-asserted-by": "crossref",
      "first-page": "5503",
      "DOI": "10.1021/bi00072a003",
      "volume": "32",
      "author": "Bahnson B. J.",
      "year": "1993",
      "journal-title": "Biochemistry"
    },
    {
      "key": "ja011384bb00002/ja011384bb00002_1",
      "first-page": "374",
      "volume": "249",
      "author": "Bahnson B. J.",
      "year": "1995",
      "journal-title": "Methods Enzymol."
    },
    {
      "key": "ja011384bb00003/ja011384bb00003_1",
      "doi-asserted-by": "crossref",
      "first-page": "12797",
      "DOI": "10.1073/pnas.94.24.12797",
      "volume": "94",
      "author": "Bahnson B. J.",
      "year": "1997",
      "journal-title": "Proc. Natl. Acad. Sci. U.S.A."
    },
    {
      "key": "ja011384bb00004/ja011384bb00004_1",
      "doi-asserted-by": "crossref",
      "first-page": "1997",
      "DOI": "10.1021/ja9824425",
      "volume": "121",
      "author": "Rucker J.",
      "year": "1999",
      "journal-title": "J. Am. Chem. Soc."
    },
    {
      "key": "ja011384bb00005/ja011384bb00005_1",
      "doi-asserted-by": "crossref",
      "first-page": "8197",
      "DOI": "10.1021/ja001476l",
      "volume": "122",
      "author": "Alhambra C.",
      "year": "2000",
      "journal-title": "J. Am. Chem. Soc."
    },
    {
      "key": "ja011384bb00006/ja011384bb00006_1",
      "doi-asserted-by": "crossref",
      "first-page": "8884",
      "DOI": "10.1021/jp001635n",
      "volume": "104",
      "author": "Webb S. P.",
      "year": "2000",
      "journal-title": "J. Phys. Chem. B"
    },
    {
      "key": "ja011384bb00007/ja011384bb00007_1",
      "doi-asserted-by": "crossref",
      "first-page": "289",
      "DOI": "10.1006/bioo.1999.1139",
      "volume": "27",
      "author": "Luo J.",
      "year": "1999",
      "journal-title": "Bioorg. Chem."
    },
    {
      "key": "ja011384bb00008/ja011384bb00008_1",
      "doi-asserted-by": "crossref",
      "first-page": "6925",
      "DOI": "10.1063/1.1356441",
      "volume": "114",
      "author": "Billeter S. R.",
      "year": "2001",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "ja011384bb00009/ja011384bb00009_1",
      "volume-title": "Computer Modeling of Chemical Reactions in Enzymes and Solutions",
      "author": "Warshel A.",
      "year": "1991"
    },
    {
      "key": "ja011384bb00010/ja011384bb00010_1",
      "doi-asserted-by": "crossref",
      "first-page": "5214",
      "DOI": "10.1063/1.1289528",
      "volume": "113",
      "author": "Webb S. P.",
      "year": "2000",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "ja011384bb00011/ja011384bb00011_1",
      "volume-title": "Biomolecular Simulation:\u2009 The GROMOS96 Manual and User Guide",
      "author": "van Gunsteren W. F.",
      "year": "1996"
    },
    {
      "key": "ja011384bb00012/ja011384bb00012_1",
      "doi-asserted-by": "crossref",
      "first-page": "389",
      "DOI": "10.1016/S0009-2614(01)00298-6",
      "volume": "338",
      "author": "Iordanov T.",
      "year": "2001",
      "journal-title": "Chem. Phys. Lett."
    },
    {
      "key": "ja011384bb00013/ja011384bb00013_1",
      "doi-asserted-by": "crossref",
      "first-page": "749",
      "DOI": "10.1103/PhysRev.40.749",
      "volume": "40",
      "author": "Wigner E.",
      "year": "1932",
      "journal-title": "Phys. Rev."
    },
    {
      "key": "ja011384bb00014/ja011384bb00014_1",
      "doi-asserted-by": "crossref",
      "first-page": "155",
      "DOI": "10.1146/annurev.pc.15.100164.001103",
      "volume": "15",
      "author": "Marcus R. A.",
      "year": "1964",
      "journal-title": "Annu. Rev. Phys. Chem."
    },
    {
      "key": "ja011384bb00015/ja011384bb00015_1",
      "doi-asserted-by": "crossref",
      "first-page": "295",
      "DOI": "10.1016/0301-0104(80)85267-0",
      "volume": "49",
      "author": "Zusman L. D.",
      "year": "1980",
      "journal-title": "Chem. Phys."
    },
    {
      "key": "ja011384bb00016/ja011384bb00016_1",
      "doi-asserted-by": "crossref",
      "first-page": "2218",
      "DOI": "10.1021/j100209a016",
      "volume": "86",
      "author": "Warshel A.",
      "year": "1982",
      "journal-title": "J. Phys. Chem."
    },
    {
      "key": "ja011384bb00017/ja011384bb00017_1",
      "doi-asserted-by": "crossref",
      "first-page": "8682",
      "DOI": "10.1063/1.459255",
      "volume": "93",
      "author": "King G.",
      "year": "1990",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "ja011384bb00018/ja011384bb00018_1",
      "doi-asserted-by": "crossref",
      "first-page": "3596",
      "DOI": "10.1021/jp984217f",
      "volume": "103",
      "author": "Scott W. R. P.",
      "year": "1999",
      "journal-title": "J. Phys. Chem. A"
    },
    {
      "key": "ja011384bb00019/ja011384bb00019_1",
      "volume-title": "Computer Simulation of Biomolecular Systems:\u2009 Theoretical and Experimental Applications",
      "volume": "2",
      "author": "van Gunsteren W. F.",
      "year": "1993"
    },
    {
      "key": "ja011384bb00020/ja011384bb00020_1",
      "doi-asserted-by": "crossref",
      "first-page": "300",
      "DOI": "10.1063/1.1749657",
      "volume": "3",
      "author": "Kirkwood J. G.",
      "year": "1935",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "ja011384bb00021/ja011384bb00021_1",
      "doi-asserted-by": "crossref",
      "first-page": "7361",
      "DOI": "10.1063/1.464727",
      "volume": "98",
      "author": "Azzouz H.",
      "year": "1993",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "ja011384bb00022/ja011384bb00022_1",
      "doi-asserted-by": "crossref",
      "first-page": "2487",
      "DOI": "10.1063/1.468678",
      "volume": "102",
      "author": "Staib A.",
      "year": "1995",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "ja011384bb00023/ja011384bb00023_1",
      "doi-asserted-by": "crossref",
      "first-page": "327",
      "DOI": "10.1016/0021-9991(77)90098-5",
      "volume": "23",
      "author": "Ryckaert J.-P.",
      "year": "1977",
      "journal-title": "J. Comput. Phys."
    },
    {
      "key": "ja011384bb00024/ja011384bb00024_1",
      "doi-asserted-by": "crossref",
      "first-page": "3684",
      "DOI": "10.1063/1.448118",
      "volume": "81",
      "author": "Berendsen H. J. C.",
      "year": "1994",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "ja011384bb00025/ja011384bb00025_1",
      "volume-title": "Algorithms for Chemical Computation",
      "author": "Bennett C. H.",
      "year": "1997"
    },
    {
      "key": "ja011384bb00026/ja011384bb00026_1",
      "doi-asserted-by": "crossref",
      "first-page": "1035",
      "DOI": "10.1063/1.1730846",
      "volume": "32",
      "author": "Keck J. C.",
      "year": "1960",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "ja011384bb00027/ja011384bb00027_1",
      "doi-asserted-by": "crossref",
      "first-page": "4684",
      "DOI": "10.1063/1.1679032",
      "volume": "58",
      "author": "Anderson J. B.",
      "year": "1973",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "ja011384bb00028/ja011384bb00028_1",
      "doi-asserted-by": "crossref",
      "first-page": "1061",
      "DOI": "10.1063/1.459170",
      "volume": "93",
      "author": "Tully J. C.",
      "year": "1990",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "ja011384bb00029/ja011384bb00029_1",
      "doi-asserted-by": "crossref",
      "first-page": "4657",
      "DOI": "10.1063/1.467455",
      "volume": "101",
      "author": "Hammes-Schiffer S.",
      "year": "1994",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "ja011384bb00030/ja011384bb00030_1",
      "doi-asserted-by": "crossref",
      "first-page": "10443",
      "DOI": "10.1021/jp983246n",
      "volume": "102",
      "author": "Hammes-Schiffer S.",
      "year": "1998",
      "journal-title": "J. Phys. Chem. A"
    },
    {
      "key": "ja011384bb00031/ja011384bb00031_1",
      "doi-asserted-by": "crossref",
      "first-page": "8528",
      "DOI": "10.1063/1.470162",
      "volume": "103",
      "author": "Hammes-Schiffer S.",
      "year": "1995",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "ja011384bb00032/ja011384bb00032_1",
      "volume-title": "Computer Simulation of Liquids",
      "author": "Allen M. P.",
      "year": "1989"
    },
    {
      "key": "ja011384bb00033/ja011384bb00033_1",
      "doi-asserted-by": "crossref",
      "first-page": "24",
      "DOI": "10.1016/0021-9991(83)90014-1",
      "volume": "52",
      "author": "Andersen H. C.",
      "year": "1983",
      "journal-title": "J. Comput. Phys."
    },
    {
      "key": "ja011384bb00035/ja011384bb00035_1",
      "doi-asserted-by": "crossref",
      "first-page": "2043",
      "DOI": "10.1021/jo00060a017",
      "volume": "58",
      "author": "Wu Y.-D.",
      "year": "1993",
      "journal-title": "J. Org. Chem."
    },
    {
      "key": "ja011384bb00036/ja011384bb00036_1",
      "doi-asserted-by": "crossref",
      "DOI": "10.1007/978-3-662-22455-7",
      "volume-title": "Tables of Spectral Data for Structure Determination of Organic Compounds",
      "author": "Pretsch E.",
      "year": "1983",
      "edition": "2"
    },
    {
      "key": "ja011384bb00038/ja011384bb00038_1",
      "doi-asserted-by": "crossref",
      "first-page": "5230",
      "DOI": "10.1021/bi00183a028",
      "volume": "33",
      "author": "Ramaswamy S.",
      "year": "1994",
      "journal-title": "Biochemistry"
    },
    {
      "key": "ja011384bb00039/ja011384bb00039_1",
      "doi-asserted-by": "crossref",
      "first-page": "11186",
      "DOI": "10.1021/bi00092a031",
      "volume": "32",
      "author": "Shearer G. L.",
      "year": "1993",
      "journal-title": "Biochemistry"
    }
  ],
  "container-title": "Journal of the American Chemical Society",
  "original-title": [],
  "language": "en",
  "link": [
    {
      "URL": "https://pubs.acs.org/doi/pdf/10.1021/ja011384b",
      "content-type": "unspecified",
      "content-version": "vor",
      "intended-application": "similarity-checking"
    }
  ],
  "deposited": {
    "date-parts": [
      [
        2023,
        3,
        30
      ]
    ],
    "date-time": "2023-03-30T23:17:47Z",
    "timestamp": 1680218267000
  },
  "score": 1,
  "resource": {
    "primary": {
      "URL": "https://pubs.acs.org/doi/10.1021/ja011384b"
    }
  },
  "subtitle": [],
  "short-title": [],
  "issued": {
    "date-parts": [
      [
        2001,
        10,
        17
      ]
    ]
  },
  "references-count": 37,
  "journal-issue": {
    "issue": "45",
    "published-print": {
      "date-parts": [
        [
          2001,
          11,
          1
        ]
      ]
    }
  },
  "alternative-id": [
    "10.1021/ja011384b"
  ],
  "URL": "http://dx.doi.org/10.1021/ja011384b",
  "relation": {},
  "ISSN": [
    "0002-7863",
    "1520-5126"
  ],
  "subject": [],
  "container-title-short": "J. Am. Chem. Soc.",
  "published": {
    "date-parts": [
      [
        2001,
        10,
        17
      ]
    ]
  }
}