DOI: 10.1021/jp010704a. Nature of the Surface Crossing Process in Bacteriorhodopsin: Computer Simulations of the Quantum Dynamics of the Primary Photochemical Event

Nature of the Surface Crossing Process in Bacteriorhodopsin: Computer Simulations of the Quantum Dynamics of the Primary Photochemical Event

10.1021/jp010704a

Crossref journal-article

American Chemical Society (ACS)

The Journal of Physical Chemistry B (316)

Authors 2

A. Warshel (first)
Z. T. Chu (additional)

References 83 Referenced 150

{'key': 'jp010704ab00001/jp010704ab00001_1', 'first-page': '327', 'volume': '1016', 'author': 'Birge R. R', 'year': '1990', 'journal-title': 'Biochim. Biophys. Acta'} / Biochim. Biophys. Acta by Birge R. R (1990)
10.1016/S0959-440X(00)00226-8 / Bacteriorhodopsin. Curr. Opin. Struct. Biol. by Lanyi J. K. (2000)
10.1126/science.3363359 / Science by Mathies R. A. (1988)
{'key': 'jp010704ab00004/jp010704ab00004_1', 'first-page': '290', 'volume': '30', 'author': 'Warshel A', 'year': '1979', 'journal-title': 'Photochem. Photobiol.'} / Photochem. Photobiol. by Warshel A (1979)
10.1021/ja00370a003 / J. Am. Chem. Soc. by Warshel A. (1982)
10.1038/260679a0 / Nature by Warshel A (1976)
10.1073/pnas.69.10.2802 / Proc. Natl. Acad. Sci. U.S.A. by Busch G. E. (1972)
10.1073/pnas.81.15.4790 / Proc. Natl. Acad. Sci. U.S.A. by Doukas A. G. (1984)
10.1021/j100181a040 / J. Phys. Chem. by Loppnow G. R. (1992)
10.1126/science.7939680 / Science by Wang Q. (1994)
{'key': 'jp010704ab00011/jp010704ab00011_1', 'first-page': '7', 'volume': '117', 'author': 'Nuss M. C.', 'year': '1985', 'journal-title': 'Chem. Phys. Lett.'} / Chem. Phys. Lett. by Nuss M. C. (1985)
10.1073/pnas.93.26.15124 / Proc. Natl. Acad. Sci. U.S.A. by Hasson K. C. (1996)
10.1016/0009-2614(88)87120-3 / Chem. Phys. Lett. by Dobler J. (1988)
10.1021/ja00527a008 / J. Am. Chem. Soc. by Birge R. R. (1980)
10.1021/ja00031a007 / J. Am. Chem. Soc. by Tallent J. R. (1992)
10.1021/ja953091m / J. Am. Chem. Soc. by Logunov I. (1996)
{'key': 'jp010704ab00017/jp010704ab00017_1', 'first-page': '460', 'volume': '70', 'author': 'Xu D.', 'year': '1996', 'journal-title': 'Biophys. J.'} / Biophys. J. by Xu D. (1996)
10.1039/a801310a / Faraday Discuss. by Ben-Nun M. (1998)
10.1016/0301-0104(91)87074-6 / Chem. Phys. by Warshel A. (1991)
10.1016/S0006-3495(81)84865-5 / Biophys. J. by Birge R. R. (1981)
10.1021/ja00514a052 / J. Am. Chem. Soc. by Weiss R. M. (1979)
{'key': 'jp010704ab00022/jp010704ab00022_1', 'first-page': '2398', 'volume': '100', 'author': 'Logunov S. L.', 'year': '1996', 'journal-title': 'J. Phys. Chem.'} / J. Phys. Chem. by Logunov S. L. (1996)
{'key': 'jp010704ab00023/jp010704ab00023_1', 'first-page': '10481', 'volume': '100', 'author': 'Song L.', 'year': '1996', 'journal-title': 'J. Phys. Chem.'} / J. Phys. Chem. by Song L. (1996)
10.1016/0014-5793(90)81390-A / FEBS Lett. by Titor J. (1990)
10.1351/pac197749030341 / Pure Appl. Chem. by Rosenfeld T. (1977)
10.1063/1.442956 / J. Chem. Phys. by Persico M. (1982)
{'key': 'jp010704ab00027/jp010704ab00027_1', 'first-page': '287', 'volume': '4', 'author': 'Michl J.', 'year': '1972', 'journal-title': 'Mol. Photochem.'} / Mol. Photochem. by Michl J. (1972)
10.1021/ja00062a042 / J. Am. Chem. Soc. by Olivucci M. (1993)
10.1039/a802270d / Faraday Discuss. by Garavelli M. (1998)
10.1002/anie.199505491 / Angew. Chem., Int. Ed. Engl. by Klessinger M (1995)
10.1021/ar970113w / Acc. Chem. Res. by Yarkony D. R. (1998)
10.1021/j150379a010 / J. Phys. Chem. by Teller E (1937)
{'key': 'jp010704ab00033/jp010704ab00033_1', 'first-page': '6901', 'volume': '119', 'author': 'Garavelli M.', 'year': '1997', 'journal-title': 'J. Am. Chem. Soc.'} / J. Am. Chem. Soc. by Garavelli M. (1997)
{'key': 'jp010704ab00034/jp010704ab00034_1', 'first-page': '1288', 'volume': '120', 'author': 'Garavelli M.', 'year': '1998', 'journal-title': 'J. Am. Chem. Soc.'} / J. Am. Chem. Soc. by Garavelli M. (1998)
10.1063/1.438810 / J. Chem. Phys. by Desouter-Lecomte M. (1979)
10.1016/S0022-2836(05)80271-2 / J. Mol. Biol. by Henderson R. (1990)
10.1038/38323 / Nature by Kimura Y. (1997)
10.1126/science.286.5438.255 / Science by Luecke H. (1999)
10.1006/jmbi.1999.3027 / J. Mol. Biol. by Luecke H. (1999)
10.1063/1.1677084 / J. Chem. Phys. by Miller W. H. (1972)
{'key': 'jp010704ab00041/jp010704ab00041_1', 'first-page': '572', 'volume': '56', 'author': 'Tully J. C.', 'year': '1971', 'journal-title': 'J. Phys. Chem.'} / J. Phys. Chem. by Tully J. C. (1971)
{'key': 'jp010704ab00042/jp010704ab00042_1', 'first-page': '11386', 'volume': '103', 'author': 'Jen C. F.', 'year': '1999', 'journal-title': 'J. Phys. Chem. A.'} / J. Phys. Chem. A. by Jen C. F. (1999)
10.1016/0009-2614(75)85157-8 / Chem. Phys. Lett. by Warshel A. (1975)
10.1021/j100209a016 / J. Phys. Chem. by Warshel A (1982)
10.1063/1.449981 / J. Chem. Phys. by Warshel A. (1986)
10.1016/0010-4655(91)90272-M / Comput. Phys. Comm. by Webster F. (1991)
10.1103/PhysRev.181.185 / Phys. Rev. by Pechukas P (1969)
10.1103/PhysRevLett.66.3172 / Phys. Rev. Lett. by Webster F. J. (1991)
10.1063/1.1673330 / J. Chem. Phys. by Gelbart W. M. (1970)
10.1063/1.1668703 / J. Chem. Phys. by Bixon M. (1968)
{'key': 'jp010704ab00051/jp010704ab00051_1', 'first-page': '447', 'volume': '46', 'author': 'Siebrand W', 'year': '1967', 'journal-title': 'J. Chem. Phys.'} / J. Chem. Phys. by Siebrand W (1967)
10.1063/1.1703324 / J. Chem. Phys. by Siebrand W (1967)
{'key': 'jp010704ab00053/jp010704ab00053_1', 'first-page': '257', 'volume': '2', 'author': 'Ito H.', 'year': '1964', 'journal-title': 'Theor. Chim. Acta'} / Theor. Chim. Acta by Ito H. (1964)
10.1021/ja00547a002 / J. Am. Chem. Soc. by Persico M (1980)
{'key': 'jp010704ab00055/jp010704ab00055_1', 'first-page': '1415', 'volume': '110', 'author': 'Dormans G. J. M.', 'year': '1988', 'journal-title': 'J. Am. Chem. Soc.'} / J. Am. Chem. Soc. by Dormans G. J. M. (1988)
10.1021/jp962015i / J. Phys. Chem. B by Kikuchi H. (1997)
10.1021/ja00406a002 / J. Am. Chem. Soc. by Warshel A. (1981)
10.1021/ja00825a001 / J. Am. Chem. Soc. by Warshel A. (1974)
{'key': 'jp010704ab00059/jp010704ab00059_1', 'first-page': '185', 'volume': '14', 'author': 'Lee F. S.', 'year': '1993', 'journal-title': 'J. Comput. Chem.'} / J. Comput. Chem. by Lee F. S. (1993)
10.1021/ja00012a018 / J. Am. Chem. Soc. by Luzhkov V. (1991)
{'key': 'jp010704ab00061/jp010704ab00061_1', 'volume-title': 'Quantum Chemistry Program Exchange', 'author': 'Warshel A.', 'year': '1974'} / Quantum Chemistry Program Exchange by Warshel A. (1974)
10.1021/ja00159a074 / J. Am. Chem. Soc. by Muller M. G. (1990)
10.1063/1.456845 / J. Chem. Phys. by King G. (1989)
{'key': 'jp010704ab00065/jp010704ab00065_1', 'first-page': '3107', 'volume': '97', 'author': 'Lee F. S.', 'year': '1992', 'journal-title': 'J. Chem. Phys.'} / J. Chem. Phys. by Lee F. S. (1992)
10.1016/S0959-440X(98)80041-9 / Curr. Opinion Struct. Biol. by Warshel A. (1998)
10.1021/jp0019254 / J. Phys. Chem. B by Nonella M (2000)
Ben Nun et al.18attempted to study the primary event in bR using a simple three-state model where the π electron energy was taken only as function of the φ13-14torsional angle. This model, which used somewhat arbitrary coupling terms, has not considered the coupling between the chromophore and the protein electrostatic potential. Talnet et al.15used 1-D surfaces and represented the protein by the Lys residue that forms the Schiff base and by an external point charge. The steric effects of the Lys residue would have relaxed in more realistic calculations and the effect of the counterion would have been drastically reduced by protein dielectric effect. This effect is introduced and treated consistently in our QM/MM treatment, which includes the protein−solvent electrostatic interactions and the proper microscopic dielectric effect.
10.1002/ijch.198500010 / Isr. J. Chem. by Baasov T. (1985)
10.1021/ja00311a050 / J. Am. Chem. Soc. by Baasov T. (1985)
{'key': 'jp010704ab00071/jp010704ab00071_1', 'volume-title': 'Quantum Mechanical Simulation Methods for Studying Biological Systems', 'author': 'Logunov I.', 'year': '1995'} / Quantum Mechanical Simulation Methods for Studying Biological Systems by Logunov I. (1995)
10.1021/ja00547a028 / J. Am Chem. Soc. by Nakanishi K. (1980)
10.1111/j.1751-1097.1979.tb07149.x / Photochem. Photobiol. by Warshel A. (1979)
10.1017/S0033583500005333 / Q. Rev. Biophys. by Warshel A. (1984)
10.1021/j100475a014 / J. Phys. Chem. by Warshel A (1979)
10.1063/1.448408 / J. Chem. Phys. by Warshel A. (1985)
{'key': 'jp010704ab00077/jp010704ab00077_1', 'first-page': '342', 'volume': '17', 'author': 'Wang M. C.', 'year': '1945', 'journal-title': 'Rev. Mod. Phys.'} / Rev. Mod. Phys. by Wang M. C. (1945)
10.1073/pnas.75.6.2558 / Proc. Natl. Acad. Sci. U.S.A. by Warshel A (1978)
{'key': 'jp010704ab00079/jp010704ab00079_1', 'first-page': '2105', 'volume': '92', 'author': 'Delaney J. K.', 'year': '1995', 'journal-title': 'Proc. Natl. Acad. Sci. U.S.A.'} / Proc. Natl. Acad. Sci. U.S.A. by Delaney J. K. (1995)
10.1021/jp960509+ / J. Phys. Chem. by Kochendoerfer G. G. (1996)
10.1021/jp9832847 / J. Phys. Chem. A by Haran G. (1999)
{'key': 'jp010704ab00082/jp010704ab00082_1', 'first-page': '8890', 'volume': '120', 'author': 'Song L.', 'year': '1998', 'journal-title': 'J. Am. Chem. Soc.'} / J. Am. Chem. Soc. by Song L. (1998)
10.1073/pnas.97.17.9379 / Proc. Natl. Acad. Sci. U.S.A. by Gonzalez-Luque R. (2000)
{'key': 'jp010704ab00084/jp010704ab00084_1', 'first-page': '18591', 'volume': '100', 'author': 'Logunov S.', 'year': '1996', 'journal-title': 'J. Phys. Chem.'} / J. Phys. Chem. by Logunov S. (1996)

Dates

Type	When
Created	23 years, 1 month ago (July 26, 2002, 12:41 a.m.)
Deposited	2 years, 5 months ago (March 15, 2023, 1:58 p.m.)
Indexed	1 month ago (July 31, 2025, 11:45 p.m.)
Issued	23 years, 11 months ago (Sept. 21, 2001)
Published	23 years, 11 months ago (Sept. 21, 2001)
Published Online	23 years, 11 months ago (Sept. 21, 2001)
Published Print	23 years, 11 months ago (Oct. 1, 2001)

Funders 0

None

BibTeX

@article{Warshel_2001, title={Nature of the Surface Crossing Process in Bacteriorhodopsin: Computer Simulations of the Quantum Dynamics of the Primary Photochemical Event}, volume={105}, ISSN={1520-5207}, url={http://dx.doi.org/10.1021/jp010704a}, DOI={10.1021/jp010704a}, number={40}, journal={The Journal of Physical Chemistry B}, publisher={American Chemical Society (ACS)}, author={Warshel, A. and Chu, Z. T.}, year={2001}, month=sep, pages={9857–9871} }

JSON

{
  "indexed": {
    "date-parts": [
      [
        2025,
        8,
        1
      ]
    ],
    "date-time": "2025-08-01T03:45:19Z",
    "timestamp": 1754019919617
  },
  "reference-count": 83,
  "publisher": "American Chemical Society (ACS)",
  "issue": "40",
  "content-domain": {
    "domain": [],
    "crossmark-restriction": false
  },
  "published-print": {
    "date-parts": [
      [
        2001,
        10,
        1
      ]
    ]
  },
  "DOI": "10.1021/jp010704a",
  "type": "journal-article",
  "created": {
    "date-parts": [
      [
        2002,
        7,
        26
      ]
    ],
    "date-time": "2002-07-26T04:41:49Z",
    "timestamp": 1027658509000
  },
  "page": "9857-9871",
  "source": "Crossref",
  "is-referenced-by-count": 150,
  "title": "Nature of the Surface Crossing Process in Bacteriorhodopsin:\u2009 Computer Simulations of the Quantum Dynamics of the Primary Photochemical Event",
  "prefix": "10.1021",
  "volume": "105",
  "author": [
    {
      "given": "A.",
      "family": "Warshel",
      "sequence": "first",
      "affiliation": [
        {
          "name": "Department of Chemistry, University of Southern California, University Park Campus, Los Angeles, California 90089-1062"
        }
      ]
    },
    {
      "given": "Z. T.",
      "family": "Chu",
      "sequence": "additional",
      "affiliation": [
        {
          "name": "Department of Chemistry, University of Southern California, University Park Campus, Los Angeles, California 90089-1062"
        }
      ]
    }
  ],
  "member": "316",
  "published-online": {
    "date-parts": [
      [
        2001,
        9,
        21
      ]
    ]
  },
  "reference": [
    {
      "key": "jp010704ab00001/jp010704ab00001_1",
      "first-page": "327",
      "volume": "1016",
      "author": "Birge R. R",
      "year": "1990",
      "journal-title": "Biochim. Biophys. Acta"
    },
    {
      "key": "jp010704ab00002/jp010704ab00002_1",
      "doi-asserted-by": "crossref",
      "first-page": "415",
      "DOI": "10.1016/S0959-440X(00)00226-8",
      "volume": "11",
      "author": "Lanyi J. K.",
      "year": "2000",
      "journal-title": "Bacteriorhodopsin. Curr. Opin. Struct. Biol."
    },
    {
      "key": "jp010704ab00003/jp010704ab00003_1",
      "doi-asserted-by": "crossref",
      "first-page": "779",
      "DOI": "10.1126/science.3363359",
      "volume": "240",
      "author": "Mathies R. A.",
      "year": "1988",
      "journal-title": "Science"
    },
    {
      "key": "jp010704ab00004/jp010704ab00004_1",
      "first-page": "290",
      "volume": "30",
      "author": "Warshel A",
      "year": "1979",
      "journal-title": "Photochem. Photobiol."
    },
    {
      "key": "jp010704ab00005/jp010704ab00005_1",
      "doi-asserted-by": "crossref",
      "first-page": "1469",
      "DOI": "10.1021/ja00370a003",
      "volume": "104",
      "author": "Warshel A.",
      "year": "1982",
      "journal-title": "J. Am. Chem. Soc."
    },
    {
      "key": "jp010704ab00006/jp010704ab00006_1",
      "doi-asserted-by": "crossref",
      "first-page": "683",
      "DOI": "10.1038/260679a0",
      "volume": "260",
      "author": "Warshel A",
      "year": "1976",
      "journal-title": "Nature"
    },
    {
      "key": "jp010704ab00007/jp010704ab00007_1",
      "doi-asserted-by": "crossref",
      "first-page": "2806",
      "DOI": "10.1073/pnas.69.10.2802",
      "volume": "69",
      "author": "Busch G. E.",
      "year": "1972",
      "journal-title": "Proc. Natl. Acad. Sci. U.S.A."
    },
    {
      "key": "jp010704ab00008/jp010704ab00008_1",
      "doi-asserted-by": "crossref",
      "first-page": "4794",
      "DOI": "10.1073/pnas.81.15.4790",
      "volume": "81",
      "author": "Doukas A. G.",
      "year": "1984",
      "journal-title": "Proc. Natl. Acad. Sci. U.S.A."
    },
    {
      "key": "jp010704ab00009/jp010704ab00009_1",
      "doi-asserted-by": "crossref",
      "first-page": "745",
      "DOI": "10.1021/j100181a040",
      "volume": "96",
      "author": "Loppnow G. R.",
      "year": "1992",
      "journal-title": "J. Phys. Chem."
    },
    {
      "key": "jp010704ab00010/jp010704ab00010_1",
      "doi-asserted-by": "crossref",
      "first-page": "422",
      "DOI": "10.1126/science.7939680",
      "volume": "266",
      "author": "Wang Q.",
      "year": "1994",
      "journal-title": "Science"
    },
    {
      "key": "jp010704ab00011/jp010704ab00011_1",
      "first-page": "7",
      "volume": "117",
      "author": "Nuss M. C.",
      "year": "1985",
      "journal-title": "Chem. Phys. Lett."
    },
    {
      "key": "jp010704ab00012/jp010704ab00012_1",
      "doi-asserted-by": "crossref",
      "first-page": "15129",
      "DOI": "10.1073/pnas.93.26.15124",
      "volume": "93",
      "author": "Hasson K. C.",
      "year": "1996",
      "journal-title": "Proc. Natl. Acad. Sci. U.S.A."
    },
    {
      "key": "jp010704ab00013/jp010704ab00013_1",
      "doi-asserted-by": "crossref",
      "first-page": "220",
      "DOI": "10.1016/0009-2614(88)87120-3",
      "volume": "144",
      "author": "Dobler J.",
      "year": "1988",
      "journal-title": "Chem. Phys. Lett."
    },
    {
      "key": "jp010704ab00014/jp010704ab00014_1",
      "doi-asserted-by": "crossref",
      "first-page": "2205",
      "DOI": "10.1021/ja00527a008",
      "volume": "102",
      "author": "Birge R. R.",
      "year": "1980",
      "journal-title": "J. Am. Chem. Soc."
    },
    {
      "key": "jp010704ab00015/jp010704ab00015_1",
      "doi-asserted-by": "crossref",
      "first-page": "1592",
      "DOI": "10.1021/ja00031a007",
      "volume": "114",
      "author": "Tallent J. R.",
      "year": "1992",
      "journal-title": "J. Am. Chem. Soc."
    },
    {
      "key": "jp010704ab00016/jp010704ab00016_1",
      "doi-asserted-by": "crossref",
      "first-page": "9737",
      "DOI": "10.1021/ja953091m",
      "volume": "118",
      "author": "Logunov I.",
      "year": "1996",
      "journal-title": "J. Am. Chem. Soc."
    },
    {
      "key": "jp010704ab00017/jp010704ab00017_1",
      "first-page": "460",
      "volume": "70",
      "author": "Xu D.",
      "year": "1996",
      "journal-title": "Biophys. J."
    },
    {
      "key": "jp010704ab00018/jp010704ab00018_1",
      "doi-asserted-by": "crossref",
      "first-page": "462",
      "DOI": "10.1039/a801310a",
      "volume": "110",
      "author": "Ben-Nun M.",
      "year": "1998",
      "journal-title": "Faraday Discuss."
    },
    {
      "key": "jp010704ab00019/jp010704ab00019_1",
      "doi-asserted-by": "crossref",
      "first-page": "314",
      "DOI": "10.1016/0301-0104(91)87074-6",
      "volume": "158",
      "author": "Warshel A.",
      "year": "1991",
      "journal-title": "Chem. Phys."
    },
    {
      "issue": "3",
      "key": "jp010704ab00020/jp010704ab00020_1",
      "doi-asserted-by": "crossref",
      "first-page": "34",
      "DOI": "10.1016/S0006-3495(81)84865-5",
      "volume": "34",
      "author": "Birge R. R.",
      "year": "1981",
      "journal-title": "Biophys. J."
    },
    {
      "key": "jp010704ab00021/jp010704ab00021_1",
      "doi-asserted-by": "crossref",
      "first-page": "6133",
      "DOI": "10.1021/ja00514a052",
      "volume": "101",
      "author": "Weiss R. M.",
      "year": "1979",
      "journal-title": "J. Am. Chem. Soc."
    },
    {
      "key": "jp010704ab00022/jp010704ab00022_1",
      "first-page": "2398",
      "volume": "100",
      "author": "Logunov S. L.",
      "year": "1996",
      "journal-title": "J. Phys. Chem."
    },
    {
      "key": "jp010704ab00023/jp010704ab00023_1",
      "first-page": "10481",
      "volume": "100",
      "author": "Song L.",
      "year": "1996",
      "journal-title": "J. Phys. Chem."
    },
    {
      "key": "jp010704ab00024/jp010704ab00024_1",
      "doi-asserted-by": "crossref",
      "first-page": "273",
      "DOI": "10.1016/0014-5793(90)81390-A",
      "volume": "263",
      "author": "Titor J.",
      "year": "1990",
      "journal-title": "FEBS Lett."
    },
    {
      "key": "jp010704ab00025/jp010704ab00025_1",
      "doi-asserted-by": "crossref",
      "first-page": "351",
      "DOI": "10.1351/pac197749030341",
      "volume": "49",
      "author": "Rosenfeld T.",
      "year": "1977",
      "journal-title": "Pure Appl. Chem."
    },
    {
      "key": "jp010704ab00026/jp010704ab00026_1",
      "doi-asserted-by": "crossref",
      "first-page": "6018",
      "DOI": "10.1063/1.442956",
      "volume": "76",
      "author": "Persico M.",
      "year": "1982",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "jp010704ab00027/jp010704ab00027_1",
      "first-page": "287",
      "volume": "4",
      "author": "Michl J.",
      "year": "1972",
      "journal-title": "Mol. Photochem."
    },
    {
      "key": "jp010704ab00028/jp010704ab00028_1",
      "doi-asserted-by": "crossref",
      "first-page": "3721",
      "DOI": "10.1021/ja00062a042",
      "volume": "115",
      "author": "Olivucci M.",
      "year": "1993",
      "journal-title": "J. Am. Chem. Soc."
    },
    {
      "key": "jp010704ab00029/jp010704ab00029_1",
      "doi-asserted-by": "crossref",
      "first-page": "70",
      "DOI": "10.1039/a802270d",
      "volume": "110",
      "author": "Garavelli M.",
      "year": "1998",
      "journal-title": "Faraday Discuss."
    },
    {
      "key": "jp010704ab00030/jp010704ab00030_1",
      "doi-asserted-by": "crossref",
      "first-page": "551",
      "DOI": "10.1002/anie.199505491",
      "volume": "34",
      "author": "Klessinger M",
      "year": "1995",
      "journal-title": "Angew. Chem., Int. Ed. Engl."
    },
    {
      "key": "jp010704ab00031/jp010704ab00031_1",
      "doi-asserted-by": "crossref",
      "first-page": "518",
      "DOI": "10.1021/ar970113w",
      "volume": "31",
      "author": "Yarkony D. R.",
      "year": "1998",
      "journal-title": "Acc. Chem. Res."
    },
    {
      "key": "jp010704ab00032/jp010704ab00032_1",
      "doi-asserted-by": "crossref",
      "first-page": "116",
      "DOI": "10.1021/j150379a010",
      "volume": "41",
      "author": "Teller E",
      "year": "1937",
      "journal-title": "J. Phys. Chem."
    },
    {
      "key": "jp010704ab00033/jp010704ab00033_1",
      "first-page": "6901",
      "volume": "119",
      "author": "Garavelli M.",
      "year": "1997",
      "journal-title": "J. Am. Chem. Soc."
    },
    {
      "key": "jp010704ab00034/jp010704ab00034_1",
      "first-page": "1288",
      "volume": "120",
      "author": "Garavelli M.",
      "year": "1998",
      "journal-title": "J. Am. Chem. Soc."
    },
    {
      "issue": "9",
      "key": "jp010704ab00035/jp010704ab00035_1",
      "doi-asserted-by": "crossref",
      "first-page": "3672",
      "DOI": "10.1063/1.438810",
      "volume": "71",
      "author": "Desouter-Lecomte M.",
      "year": "1979",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "jp010704ab00036/jp010704ab00036_1",
      "doi-asserted-by": "crossref",
      "first-page": "929",
      "DOI": "10.1016/S0022-2836(05)80271-2",
      "volume": "213",
      "author": "Henderson R.",
      "year": "1990",
      "journal-title": "J. Mol. Biol."
    },
    {
      "key": "jp010704ab00037/jp010704ab00037_1",
      "doi-asserted-by": "crossref",
      "first-page": "211",
      "DOI": "10.1038/38323",
      "volume": "389",
      "author": "Kimura Y.",
      "year": "1997",
      "journal-title": "Nature"
    },
    {
      "key": "jp010704ab00038/jp010704ab00038_1",
      "doi-asserted-by": "crossref",
      "first-page": "260",
      "DOI": "10.1126/science.286.5438.255",
      "volume": "286",
      "author": "Luecke H.",
      "year": "1999",
      "journal-title": "Science"
    },
    {
      "key": "jp010704ab00039/jp010704ab00039_1",
      "doi-asserted-by": "crossref",
      "first-page": "911",
      "DOI": "10.1006/jmbi.1999.3027",
      "volume": "291",
      "author": "Luecke H.",
      "year": "1999",
      "journal-title": "J. Mol. Biol."
    },
    {
      "key": "jp010704ab00040/jp010704ab00040_1",
      "doi-asserted-by": "crossref",
      "first-page": "5652",
      "DOI": "10.1063/1.1677084",
      "volume": "56",
      "author": "Miller W. H.",
      "year": "1972",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "jp010704ab00041/jp010704ab00041_1",
      "first-page": "572",
      "volume": "56",
      "author": "Tully J. C.",
      "year": "1971",
      "journal-title": "J. Phys. Chem."
    },
    {
      "key": "jp010704ab00042/jp010704ab00042_1",
      "first-page": "11386",
      "volume": "103",
      "author": "Jen C. F.",
      "year": "1999",
      "journal-title": "J. Phys. Chem. A."
    },
    {
      "key": "jp010704ab00043/jp010704ab00043_1",
      "doi-asserted-by": "crossref",
      "first-page": "11",
      "DOI": "10.1016/0009-2614(75)85157-8",
      "volume": "32",
      "author": "Warshel A.",
      "year": "1975",
      "journal-title": "Chem. Phys. Lett."
    },
    {
      "issue": "12",
      "key": "jp010704ab00044/jp010704ab00044_1",
      "doi-asserted-by": "crossref",
      "first-page": "2224",
      "DOI": "10.1021/j100209a016",
      "volume": "86",
      "author": "Warshel A",
      "year": "1982",
      "journal-title": "J. Phys. Chem."
    },
    {
      "key": "jp010704ab00045/jp010704ab00045_1",
      "doi-asserted-by": "crossref",
      "first-page": "4957",
      "DOI": "10.1063/1.449981",
      "volume": "84",
      "author": "Warshel A.",
      "year": "1986",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "jp010704ab00046/jp010704ab00046_1",
      "doi-asserted-by": "crossref",
      "first-page": "522",
      "DOI": "10.1016/0010-4655(91)90272-M",
      "volume": "63",
      "author": "Webster F.",
      "year": "1991",
      "journal-title": "Comput. Phys. Comm."
    },
    {
      "key": "jp010704ab00047/jp010704ab00047_1",
      "doi-asserted-by": "crossref",
      "first-page": "185",
      "DOI": "10.1103/PhysRev.181.185",
      "volume": "181",
      "author": "Pechukas P",
      "year": "1969",
      "journal-title": "Phys. Rev."
    },
    {
      "key": "jp010704ab00048/jp010704ab00048_1",
      "doi-asserted-by": "crossref",
      "first-page": "3176",
      "DOI": "10.1103/PhysRevLett.66.3172",
      "volume": "66",
      "author": "Webster F. J.",
      "year": "1991",
      "journal-title": "Phys. Rev. Lett."
    },
    {
      "key": "jp010704ab00049/jp010704ab00049_1",
      "doi-asserted-by": "crossref",
      "first-page": "2473",
      "DOI": "10.1063/1.1673330",
      "volume": "52",
      "author": "Gelbart W. M.",
      "year": "1970",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "jp010704ab00050/jp010704ab00050_1",
      "doi-asserted-by": "crossref",
      "first-page": "726",
      "DOI": "10.1063/1.1668703",
      "volume": "48",
      "author": "Bixon M.",
      "year": "1968",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "jp010704ab00051/jp010704ab00051_1",
      "first-page": "447",
      "volume": "46",
      "author": "Siebrand W",
      "year": "1967",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "jp010704ab00052/jp010704ab00052_1",
      "doi-asserted-by": "crossref",
      "first-page": "2422",
      "DOI": "10.1063/1.1703324",
      "volume": "47",
      "author": "Siebrand W",
      "year": "1967",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "jp010704ab00053/jp010704ab00053_1",
      "first-page": "257",
      "volume": "2",
      "author": "Ito H.",
      "year": "1964",
      "journal-title": "Theor. Chim. Acta"
    },
    {
      "key": "jp010704ab00054/jp010704ab00054_1",
      "doi-asserted-by": "crossref",
      "first-page": "7545",
      "DOI": "10.1021/ja00547a002",
      "volume": "102",
      "author": "Persico M",
      "year": "1980",
      "journal-title": "J. Am. Chem. Soc."
    },
    {
      "key": "jp010704ab00055/jp010704ab00055_1",
      "first-page": "1415",
      "volume": "110",
      "author": "Dormans G. J. M.",
      "year": "1988",
      "journal-title": "J. Am. Chem. Soc."
    },
    {
      "key": "jp010704ab00056/jp010704ab00056_1",
      "doi-asserted-by": "crossref",
      "first-page": "6056",
      "DOI": "10.1021/jp962015i",
      "volume": "101",
      "author": "Kikuchi H.",
      "year": "1997",
      "journal-title": "J. Phys. Chem. B"
    },
    {
      "key": "jp010704ab00057/jp010704ab00057_1",
      "doi-asserted-by": "crossref",
      "first-page": "4664",
      "DOI": "10.1021/ja00406a002",
      "volume": "103",
      "author": "Warshel A.",
      "year": "1981",
      "journal-title": "J. Am. Chem. Soc."
    },
    {
      "key": "jp010704ab00058/jp010704ab00058_1",
      "doi-asserted-by": "crossref",
      "first-page": "5677",
      "DOI": "10.1021/ja00825a001",
      "volume": "96",
      "author": "Warshel A.",
      "year": "1974",
      "journal-title": "J. Am. Chem. Soc."
    },
    {
      "key": "jp010704ab00059/jp010704ab00059_1",
      "first-page": "185",
      "volume": "14",
      "author": "Lee F. S.",
      "year": "1993",
      "journal-title": "J. Comput. Chem."
    },
    {
      "key": "jp010704ab00060/jp010704ab00060_1",
      "doi-asserted-by": "crossref",
      "first-page": "4499",
      "DOI": "10.1021/ja00012a018",
      "volume": "113",
      "author": "Luzhkov V.",
      "year": "1991",
      "journal-title": "J. Am. Chem. Soc."
    },
    {
      "key": "jp010704ab00061/jp010704ab00061_1",
      "volume-title": "Quantum Chemistry Program Exchange",
      "author": "Warshel A.",
      "year": "1974"
    },
    {
      "key": "jp010704ab00062/jp010704ab00062_1",
      "doi-asserted-by": "crossref",
      "first-page": "1274",
      "DOI": "10.1021/ja00159a074",
      "volume": "112",
      "author": "Muller M. G.",
      "year": "1990",
      "journal-title": "J. Am. Chem. Soc."
    },
    {
      "issue": "6",
      "key": "jp010704ab00064/jp010704ab00064_1",
      "doi-asserted-by": "crossref",
      "first-page": "3661",
      "DOI": "10.1063/1.456845",
      "volume": "91",
      "author": "King G.",
      "year": "1989",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "jp010704ab00065/jp010704ab00065_1",
      "first-page": "3107",
      "volume": "97",
      "author": "Lee F. S.",
      "year": "1992",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "jp010704ab00066/jp010704ab00066_1",
      "doi-asserted-by": "crossref",
      "first-page": "217",
      "DOI": "10.1016/S0959-440X(98)80041-9",
      "volume": "8",
      "author": "Warshel A.",
      "year": "1998",
      "journal-title": "Curr. Opinion Struct. Biol."
    },
    {
      "key": "jp010704ab00067/jp010704ab00067_1",
      "doi-asserted-by": "crossref",
      "first-page": "11388",
      "DOI": "10.1021/jp0019254",
      "volume": "104",
      "author": "Nonella M",
      "year": "2000",
      "journal-title": "J. Phys. Chem. B"
    },
    {
      "key": "jp010704ab00068/jp010704ab00068_1",
      "unstructured": "Ben Nun et al.18attempted to study the primary event in bR using a simple three-state model where the \u03c0 electron energy was taken only as function of the \u03c613-14torsional angle. This model, which used somewhat arbitrary coupling terms, has not considered the coupling between the chromophore and the protein electrostatic potential. Talnet et al.15used 1-D surfaces and represented the protein by the Lys residue that forms the Schiff base and by an external point charge. The steric effects of the Lys residue would have relaxed in more realistic calculations and the effect of the counterion would have been drastically reduced by protein dielectric effect. This effect is introduced and treated consistently in our QM/MM treatment, which includes the protein\u2212solvent electrostatic interactions and the proper microscopic dielectric effect."
    },
    {
      "key": "jp010704ab00069/jp010704ab00069_1",
      "doi-asserted-by": "crossref",
      "first-page": "55",
      "DOI": "10.1002/ijch.198500010",
      "volume": "25",
      "author": "Baasov T.",
      "year": "1985",
      "journal-title": "Isr. J. Chem."
    },
    {
      "key": "jp010704ab00070/jp010704ab00070_1",
      "doi-asserted-by": "crossref",
      "first-page": "7533",
      "DOI": "10.1021/ja00311a050",
      "volume": "107",
      "author": "Baasov T.",
      "year": "1985",
      "journal-title": "J. Am. Chem. Soc."
    },
    {
      "key": "jp010704ab00071/jp010704ab00071_1",
      "volume-title": "Quantum Mechanical Simulation Methods for Studying Biological Systems",
      "author": "Logunov I.",
      "year": "1995"
    },
    {
      "key": "jp010704ab00072/jp010704ab00072_1",
      "doi-asserted-by": "crossref",
      "first-page": "7947",
      "DOI": "10.1021/ja00547a028",
      "volume": "102",
      "author": "Nakanishi K.",
      "year": "1980",
      "journal-title": "J. Am Chem. Soc."
    },
    {
      "key": "jp010704ab00073/jp010704ab00073_1",
      "doi-asserted-by": "crossref",
      "first-page": "291",
      "DOI": "10.1111/j.1751-1097.1979.tb07149.x",
      "volume": "30",
      "author": "Warshel A.",
      "year": "1979",
      "journal-title": "Photochem. Photobiol."
    },
    {
      "key": "jp010704ab00074/jp010704ab00074_1",
      "doi-asserted-by": "crossref",
      "first-page": "421",
      "DOI": "10.1017/S0033583500005333",
      "volume": "17",
      "author": "Warshel A.",
      "year": "1984",
      "journal-title": "Q. Rev. Biophys."
    },
    {
      "key": "jp010704ab00075/jp010704ab00075_1",
      "doi-asserted-by": "crossref",
      "first-page": "1650",
      "DOI": "10.1021/j100475a014",
      "volume": "83",
      "author": "Warshel A",
      "year": "1979",
      "journal-title": "J. Phys. Chem."
    },
    {
      "key": "jp010704ab00076/jp010704ab00076_1",
      "doi-asserted-by": "crossref",
      "first-page": "1756",
      "DOI": "10.1063/1.448408",
      "volume": "82",
      "author": "Warshel A.",
      "year": "1985",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "jp010704ab00077/jp010704ab00077_1",
      "first-page": "342",
      "volume": "17",
      "author": "Wang M. C.",
      "year": "1945",
      "journal-title": "Rev. Mod. Phys."
    },
    {
      "key": "jp010704ab00078/jp010704ab00078_1",
      "doi-asserted-by": "crossref",
      "first-page": "2558",
      "DOI": "10.1073/pnas.75.6.2558",
      "volume": "75",
      "author": "Warshel A",
      "year": "1978",
      "journal-title": "Proc. Natl. Acad. Sci. U.S.A."
    },
    {
      "key": "jp010704ab00079/jp010704ab00079_1",
      "first-page": "2105",
      "volume": "92",
      "author": "Delaney J. K.",
      "year": "1995",
      "journal-title": "Proc. Natl. Acad. Sci. U.S.A."
    },
    {
      "key": "jp010704ab00080/jp010704ab00080_1",
      "doi-asserted-by": "crossref",
      "first-page": "14532",
      "DOI": "10.1021/jp960509+",
      "volume": "100",
      "author": "Kochendoerfer G. G.",
      "year": "1996",
      "journal-title": "J. Phys. Chem."
    },
    {
      "key": "jp010704ab00081/jp010704ab00081_1",
      "doi-asserted-by": "crossref",
      "first-page": "2207",
      "DOI": "10.1021/jp9832847",
      "volume": "103",
      "author": "Haran G.",
      "year": "1999",
      "journal-title": "J. Phys. Chem. A"
    },
    {
      "key": "jp010704ab00082/jp010704ab00082_1",
      "first-page": "8890",
      "volume": "120",
      "author": "Song L.",
      "year": "1998",
      "journal-title": "J. Am. Chem. Soc."
    },
    {
      "key": "jp010704ab00083/jp010704ab00083_1",
      "doi-asserted-by": "crossref",
      "first-page": "9384",
      "DOI": "10.1073/pnas.97.17.9379",
      "volume": "97",
      "author": "Gonzalez-Luque R.",
      "year": "2000",
      "journal-title": "Proc. Natl. Acad. Sci. U.S.A."
    },
    {
      "key": "jp010704ab00084/jp010704ab00084_1",
      "first-page": "18591",
      "volume": "100",
      "author": "Logunov S.",
      "year": "1996",
      "journal-title": "J. Phys. Chem."
    }
  ],
  "container-title": "The Journal of Physical Chemistry B",
  "original-title": [],
  "language": "en",
  "link": [
    {
      "URL": "https://pubs.acs.org/doi/pdf/10.1021/jp010704a",
      "content-type": "unspecified",
      "content-version": "vor",
      "intended-application": "similarity-checking"
    }
  ],
  "deposited": {
    "date-parts": [
      [
        2023,
        3,
        15
      ]
    ],
    "date-time": "2023-03-15T17:58:04Z",
    "timestamp": 1678903084000
  },
  "score": 1,
  "resource": {
    "primary": {
      "URL": "https://pubs.acs.org/doi/10.1021/jp010704a"
    }
  },
  "subtitle": [],
  "short-title": [],
  "issued": {
    "date-parts": [
      [
        2001,
        9,
        21
      ]
    ]
  },
  "references-count": 83,
  "journal-issue": {
    "issue": "40",
    "published-print": {
      "date-parts": [
        [
          2001,
          10,
          1
        ]
      ]
    }
  },
  "alternative-id": [
    "10.1021/jp010704a"
  ],
  "URL": "http://dx.doi.org/10.1021/jp010704a",
  "relation": {},
  "ISSN": [
    "1520-6106",
    "1520-5207"
  ],
  "subject": [],
  "container-title-short": "J. Phys. Chem. B",
  "published": {
    "date-parts": [
      [
        2001,
        9,
        21
      ]
    ]
  }
}