DOI: 10.1021/jp952760f. Structures and Energies of Hydrogen-Bonded DNA Base Pairs. A Nonempirical Study with Inclusion of Electron Correlation

Structures and Energies of Hydrogen-Bonded DNA Base Pairs. A Nonempirical Study with Inclusion of Electron Correlation

10.1021/jp952760f

Crossref journal-article

American Chemical Society (ACS)

The Journal of Physical Chemistry (316)

Bibliography

Å poner, J., Leszczynski, J., & Hobza, P. (1996). Structures and Energies of Hydrogen-Bonded DNA Base Pairs. A Nonempirical Study with Inclusion of Electron Correlation. The Journal of Physical Chemistry, 100(5), 1965â1974.

Authors 3

Jiří Šponer (first)
Jerzy Leszczynski (additional)
Pavel Hobza (additional)

References 74 Referenced 359

10.1080/07391102.1986.10508459 / J. Biomol. Struct. Dyn. by Poltev V. I. (1986)
10.1021/ja00239a003 / J. Am. Chem. Soc. by Hobza P. (1987)
{'key': 'jp952760fb00001/jp952760fb00001_3', 'first-page': '229', 'volume': '19', 'author': 'Claverie P.', 'year': '1981', 'journal-title': 'Int. J. Quantum Chem.'} / Int. J. Quantum Chem. by Claverie P. (1981)
10.1016/0022-5193(76)90172-7 / J. Theor. Biol. by Kudryatskaya Z. G. (1976)
10.1002/jcc.540090411 / J. Comput. Chem. by Aida M. (1988)
10.1021/j100110a015 / J. Phys. Chem. by Hrouda V. (1993)
10.1021/ja00107a023 / J. Am. Chem. Soc. by Hobza P. (1995)
10.1080/07391102.1995.10508797 / J. Biomol. Struct. Dyn. by Florián J. (1995)
10.1021/ja00085a033 / J. Am. Chem. Soc. by Gould I. R. (1994)
{'key': 'jp952760fb00001/jp952760fb00001_11', 'first-page': '373', 'volume': '10', 'author': 'Jursa J.', 'year': '1991', 'journal-title': 'Gen. Physiol. Biophys.'} / Gen. Physiol. Biophys. by Jursa J. (1991)
10.1007/BF01112981 / Theor. Chim. Acta by Dive D. (1993)
10.1002/jcc.540150907 / J. Comput. Chem. by Santamaria R. (1994)
10.1080/07391102.1994.10508746 / J. Biomol. Struct. Dyn. by Jiang S.-P. (1994)
10.1021/j100181a028 / J. Phys. Chem. by Colson A.-O. (1992)
10.1016/S0020-1693(00)86510-X / Inorg. Chim. Acta by Sagarik K. P. (1983)
10.1021/ja00008a002 / J. Am. Chem. Soc. by Pranata J. (1991)
10.1002/bip.360290410 / Biopolymers by Anwander E. H. S. (1990)
10.1002/bip.1979.360180510 / Biopolymers by Yanson I. K. (1979)
10.1021/ja00099a042 / J. Am. Chem. Soc. by Dey M. (1994)
10.1021/ja00892a016 / J. Am. Chem. Soc. by Tso P. O. P. (1963)
10.1021/ja01006a035 / J. Am. Chem. Soc. by Schweizer M. P. (1968)
10.1016/0022-2836(68)90281-7 / J. Mol. Biol. by Solie T. N. (1968)
10.1021/bi00859a041 / Biochemistry by van Holde K. E. (1967)
10.1021/bi00843a044 / J. Biochemistry by Farquhar E. L. (1968)
10.1021/bi00805a019 / J. Biochemistry by Nakano N. I. (1970)
10.1016/0005-2787(77)90056-9 / Biochim. Biophys. Acta by Imoto T. (1977)
10.1093/nar/8.13.3029 / Nucleic Acids Res. by Mayevsky A. A. (1980)
10.1021/ja00979a005 / J. Am. Chem. Soc. by Koygoku Y. (1967)
10.1139/v66-155 / Can. J. Chem. by Pitha J. (1966)
10.1016/S0022-2836(66)80222-X / J. Mol. Biol. by Katz L. (1966)
10.1016/0022-2836(67)90342-7 / J. Mol. Biol. by Miller J. H. (1967)
10.1016/0005-2787(77)90056-9 / Biochim. Biophys. Acta by Imoto T. (1977)
{'key': 'jp952760fb00005/jp952760fb00005_1', 'volume-title': 'The Role of van der Waals Systems in Physical Chemistry and in the Biodisciplines', 'author': 'Hobza P.', 'year': '1988'} / The Role of van der Waals Systems in Physical Chemistry and in the Biodisciplines by Hobza P. (1988)
10.1021/cr00088a004 / Chem. Rev. by Hobza P. (1988)
10.1021/cr00031a002 / Chem. Rev. by Hobza P. (1994)
{'key': 'jp952760fb00006/jp952760fb00006_1', 'volume-title': 'Quantum Chem. Quantum Biol. Symp.', 'author': 'Leszczynski J.', 'year': '1992'} / Quantum Chem. Quantum Biol. Symp. by Leszczynski J. (1992)
10.1016/0166-1280(94)80005-7 / J. Mol. Struct. (THEOCHEM) by Šponer J. (1994)
10.1021/j100063a019 / J. Phys. Chem. by Šponer J. (1994)
10.1021/ja00081a036 / J. Am. Chem. Soc. by Šponer J. (1994)
10.1103/PhysRev.46.618 / Phys. Rev. by Møller C. (1934)
10.1016/0166-1280(85)80058-0 / J. Mol. Struct. by Kroon-Batenburg L. M. J. (1985)
10.1016/0166-1280(86)80030-6 / J. Mol. Struct. (THEOCHEM) by Hobza P. (1986)
{'key': 'jp952760fb00009/jp952760fb00009_1', 'author': 'Šponer J.', 'journal-title': 'J. Comput. Chem., in press.'} / J. Comput. Chem., in press. by Šponer J.
The deformation energy was calculated assuming a planar structure for the dimer and monomers. However, at the HF/6-31G** level, the nonplanar guanine with pyramidal amino group is 0.35 kcal/mol more stable than the planar one. For C and A, this inversion barrier is negligible. Therefore, the deformation energy, as well asETand ΔH, could be corrected by +0.7 kcal/mol for all GG base pairs and by +0.35 kcal/mol for all GC, GA, and GT base pairs. However, part of this energy would be regained if theCssymmetry restriction is not imposed on the base pairs. That is why we decided to use planar monomers to calculate the deformation energy. The ZPE contribution was obtained from fully optimized geometries of monomers.
10.1080/00268977000101561 / Mol. Phys. by Boys S. F. (1970)
10.1021/cr00031a007 / Chem. Rev. by van Duijneveldt F. B. (1994)
10.1021/cr00031a001 / Chem. Rev. by Chalasinski G. (1994)
10.1063/1.464913 / J. Chem. Phys. by Becke A. D. (1994)
{'key': 'jp952760fb00013/jp952760fb00013_1', 'volume-title': 'Gaussian 92', 'author': 'Frisch M. J.', 'year': '1992'} / Gaussian 92 by Frisch M. J. (1992)
10.1073/pnas.55.4.904 / Proc. Natl. Acad. Sci. U.S.A. by Donohue J. (1966)
In many cases, the optimization of nonplanar base pairs requires generation of the analytic second derivatives,1iwhich is very tedious. It should also be noted that our correlated calculations on isolated nonplanar DNA bases6predict a larger nonplanarity (a significantly larger inversion barrier for the DNA base amino group pyramidalization) than we found at the HF/6-31G** level. Thus, more experience is necessary to select a level of calculations suitable for proper characterization of the nonplanarity of the base pairs. Further, anharmonicity of DNA base pairs should be properly taken into consideration.
10.1080/07391102.1994.10508073 / J. Biomol. Struct. Dyn. by Šponer J. (1994)
10.1021/ja00383a012 / J. Am. Chem. Soc. by Taylor R. (1982)
10.1016/0141-8130(82)90048-4 / Int. J. Biol. Macromol. by Jeffrey G. A. (1984)
10.1021/ja00003a034 / J. Am. Chem. Soc. by Willberg K. B. (1991)
10.1021/ja00064a016 / J. Am. Chem. Soc. by Steiner T. (1993)
10.1021/bi00182a002 / Biochemistry by Leonard G. A. (1994)
10.1021/j100017a026 / J. Phys. Chem. by Alkorta I. (1995)
10.1021/ar00010a002 / Acc. Chem. Res. by Desiraju G. C. (1991)
10.1021/j100109a016 / J. Chem. Phys. by Tsuzuki S. (1993)
10.1021/j100132a018 / J. Chem. Phys. by Turi L. (1993)
{'key': 'jp952760fb00017/jp952760fb00017_10', 'first-page': '29', 'volume': '59', 'author': 'Visheswhara S.', 'year': '1978', 'journal-title': 'Chem. Phys. Lett.'} / Chem. Phys. Lett. by Visheswhara S. (1978)
10.1021/ja00073a080 / J. Am. Chem. Soc. by Reetz M. T. (1993)
10.1080/07391102.1994.10508766 / J. Biomol. Struct. Dyn. by Šponer J. (1994)
10.1021/j100068a042 / J. Phys. Chem. by Hrouda V. (1994)
10.1021/j100065a023 / J. Phys. Chem. by Florián J. (1994)
10.1021/j100016a026 / J. Phys. Chem. by Florián J. (1995)
10.1021/j100091a023 / J. Phys. Chem. by Kim K. (1994)
10.1021/j100009a030 / J. Phys. Chem. by Combariza J. E. (1995)
10.1021/j100073a014 / J. Phys. Chem. by Estrin D. A. (1994)
{'key': 'jp952760fb00021/jp952760fb00021_2', 'author': 'Šponer J.', 'journal-title': 'Int. J. Quantum Chem., in press.'} / Int. J. Quantum Chem., in press. by Šponer J.
10.1016/0166-1280(94)03887-Q / J. Mol. Struct. (THEOCHEM) by Gould I. R. (1995)
10.1002/jcc.540161102 / J. Comput. Chem. by Hobza P. (1995)
{'key': 'jp952760fb00022/jp952760fb00022_2', 'author': 'Nowek A.', 'journal-title': 'J. Chem. Phys., submitted.'} / J. Chem. Phys., submitted. by Nowek A.

Dates

Type	When
Created	23 years, 1 month ago (July 26, 2002, 12:43 a.m.)
Deposited	3 years, 11 months ago (Sept. 21, 2021, 12:26 a.m.)
Indexed	4 weeks ago (Aug. 2, 2025, 12:09 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. 1, 1996)
Published Print	29 years, 7 months ago (Jan. 1, 1996)

Funders 0

None

BibTeX

@article{_poner_1996, title={Structures and Energies of Hydrogen-Bonded DNA Base Pairs. A Nonempirical Study with Inclusion of Electron Correlation}, volume={100}, ISSN={1541-5740}, url={http://dx.doi.org/10.1021/jp952760f}, DOI={10.1021/jp952760f}, number={5}, journal={The Journal of Physical Chemistry}, publisher={American Chemical Society (ACS)}, author={Šponer, Jiří and Leszczynski, Jerzy and Hobza, Pavel}, year={1996}, month=jan, pages={1965–1974} }

JSON

{
  "indexed": {
    "date-parts": [
      [
        2025,
        8,
        2
      ]
    ],
    "date-time": "2025-08-02T04:09:59Z",
    "timestamp": 1754107799052
  },
  "reference-count": 74,
  "publisher": "American Chemical Society (ACS)",
  "issue": "5",
  "content-domain": {
    "domain": [],
    "crossmark-restriction": false
  },
  "published-print": {
    "date-parts": [
      [
        1996,
        1,
        1
      ]
    ]
  },
  "DOI": "10.1021/jp952760f",
  "type": "journal-article",
  "created": {
    "date-parts": [
      [
        2002,
        7,
        26
      ]
    ],
    "date-time": "2002-07-26T04:43:17Z",
    "timestamp": 1027658597000
  },
  "page": "1965-1974",
  "source": "Crossref",
  "is-referenced-by-count": 359,
  "title": "Structures and Energies of Hydrogen-Bonded DNA Base Pairs. A Nonempirical Study with Inclusion of Electron Correlation",
  "prefix": "10.1021",
  "volume": "100",
  "author": [
    {
      "given": "Ji\u0159\u00ed",
      "family": "\u0160poner",
      "sequence": "first",
      "affiliation": [
        {
          "name": "J. Heyrovsk\u00fd Institute of Physical Chemistry, Academy of Sciences of the Czech Republic, Dolej\u0161kova 3, 182 23 Prague 8, Czech Republic, Institute of Biophysics, Academy of Sciences of the Czech Republic, Kr\u00e1lovopolsk\u00e1 135, 612 65 Brno, Czech Republic, and Department of Chemistry, Jackson State University, Jackson, 39217 Mississippi"
        }
      ]
    },
    {
      "given": "Jerzy",
      "family": "Leszczynski",
      "sequence": "additional",
      "affiliation": [
        {
          "name": "J. Heyrovsk\u00fd Institute of Physical Chemistry, Academy of Sciences of the Czech Republic, Dolej\u0161kova 3, 182 23 Prague 8, Czech Republic, Institute of Biophysics, Academy of Sciences of the Czech Republic, Kr\u00e1lovopolsk\u00e1 135, 612 65 Brno, Czech Republic, and Department of Chemistry, Jackson State University, Jackson, 39217 Mississippi"
        }
      ]
    },
    {
      "given": "Pavel",
      "family": "Hobza",
      "sequence": "additional",
      "affiliation": [
        {
          "name": "J. Heyrovsk\u00fd Institute of Physical Chemistry, Academy of Sciences of the Czech Republic, Dolej\u0161kova 3, 182 23 Prague 8, Czech Republic, Institute of Biophysics, Academy of Sciences of the Czech Republic, Kr\u00e1lovopolsk\u00e1 135, 612 65 Brno, Czech Republic, and Department of Chemistry, Jackson State University, Jackson, 39217 Mississippi"
        }
      ]
    }
  ],
  "member": "316",
  "published-online": {
    "date-parts": [
      [
        1996,
        2,
        1
      ]
    ]
  },
  "reference": [
    {
      "key": "jp952760fb00001/jp952760fb00001_1",
      "doi-asserted-by": "crossref",
      "first-page": "739",
      "DOI": "10.1080/07391102.1986.10508459",
      "volume": "3",
      "author": "Poltev V. I.",
      "year": "1986",
      "journal-title": "J. Biomol. Struct. Dyn."
    },
    {
      "key": "jp952760fb00001/jp952760fb00001_2",
      "doi-asserted-by": "crossref",
      "first-page": "1302",
      "DOI": "10.1021/ja00239a003",
      "volume": "109",
      "author": "Hobza P.",
      "year": "1987",
      "journal-title": "J. Am. Chem. Soc."
    },
    {
      "key": "jp952760fb00001/jp952760fb00001_3",
      "first-page": "229",
      "volume": "19",
      "author": "Claverie P.",
      "year": "1981",
      "journal-title": "Int. J. Quantum Chem."
    },
    {
      "key": "jp952760fb00001/jp952760fb00001_4",
      "doi-asserted-by": "crossref",
      "first-page": "303",
      "DOI": "10.1016/0022-5193(76)90172-7",
      "volume": "59",
      "author": "Kudryatskaya Z. G.",
      "year": "1976",
      "journal-title": "J. Theor. Biol."
    },
    {
      "key": "jp952760fb00001/jp952760fb00001_5",
      "doi-asserted-by": "crossref",
      "first-page": "362",
      "DOI": "10.1002/jcc.540090411",
      "volume": "9",
      "author": "Aida M.",
      "year": "1988",
      "journal-title": "J. Comput. Chem."
    },
    {
      "key": "jp952760fb00001/jp952760fb00001_6",
      "doi-asserted-by": "crossref",
      "first-page": "1542",
      "DOI": "10.1021/j100110a015",
      "volume": "97",
      "author": "Hrouda V.",
      "year": "1993",
      "journal-title": "J. Phys. Chem."
    },
    {
      "key": "jp952760fb00001/jp952760fb00001_7",
      "doi-asserted-by": "crossref",
      "first-page": "792",
      "DOI": "10.1021/ja00107a023",
      "volume": "117",
      "author": "Hobza P.",
      "year": "1995",
      "journal-title": "J. Am. Chem. Soc."
    },
    {
      "key": "jp952760fb00001/jp952760fb00001_8",
      "doi-asserted-by": "crossref",
      "first-page": "1055",
      "DOI": "10.1080/07391102.1995.10508797",
      "volume": "12",
      "author": "Flori\u00e1n J.",
      "year": "1995",
      "journal-title": "J. Biomol. Struct. Dyn."
    },
    {
      "key": "jp952760fb00001/jp952760fb00001_10",
      "doi-asserted-by": "crossref",
      "first-page": "2493",
      "DOI": "10.1021/ja00085a033",
      "volume": "116",
      "author": "Gould I. R.",
      "year": "1994",
      "journal-title": "J. Am. Chem. Soc."
    },
    {
      "key": "jp952760fb00001/jp952760fb00001_11",
      "first-page": "373",
      "volume": "10",
      "author": "Jursa J.",
      "year": "1991",
      "journal-title": "Gen. Physiol. Biophys."
    },
    {
      "key": "jp952760fb00001/jp952760fb00001_12",
      "doi-asserted-by": "crossref",
      "first-page": "409",
      "DOI": "10.1007/BF01112981",
      "volume": "85",
      "author": "Dive D.",
      "year": "1993",
      "journal-title": "Theor. Chim. Acta"
    },
    {
      "key": "jp952760fb00001/jp952760fb00001_13",
      "doi-asserted-by": "crossref",
      "first-page": "981",
      "DOI": "10.1002/jcc.540150907",
      "volume": "9",
      "author": "Santamaria R.",
      "year": "1994",
      "journal-title": "J. Comput. Chem."
    },
    {
      "key": "jp952760fb00001/jp952760fb00001_14",
      "doi-asserted-by": "crossref",
      "first-page": "367",
      "DOI": "10.1080/07391102.1994.10508746",
      "volume": "12",
      "author": "Jiang S.-P.",
      "year": "1994",
      "journal-title": "J. Biomol. Struct. Dyn."
    },
    {
      "key": "jp952760fb00001/jp952760fb00001_15",
      "doi-asserted-by": "crossref",
      "first-page": "661",
      "DOI": "10.1021/j100181a028",
      "volume": "96",
      "author": "Colson A.-O.",
      "year": "1992",
      "journal-title": "J. Phys. Chem."
    },
    {
      "key": "jp952760fb00001/jp952760fb00001_16",
      "doi-asserted-by": "crossref",
      "first-page": "177",
      "DOI": "10.1016/S0020-1693(00)86510-X",
      "volume": "78",
      "author": "Sagarik K. P.",
      "year": "1983",
      "journal-title": "Inorg. Chim. Acta"
    },
    {
      "key": "jp952760fb00001/jp952760fb00001_17",
      "doi-asserted-by": "crossref",
      "first-page": "2810",
      "DOI": "10.1021/ja00008a002",
      "volume": "113",
      "author": "Pranata J.",
      "year": "1991",
      "journal-title": "J. Am. Chem. Soc."
    },
    {
      "key": "jp952760fb00001/jp952760fb00001_18",
      "doi-asserted-by": "crossref",
      "first-page": "757",
      "DOI": "10.1002/bip.360290410",
      "volume": "29",
      "author": "Anwander E. H. S.",
      "year": "1990",
      "journal-title": "Biopolymers"
    },
    {
      "key": "jp952760fb00002/jp952760fb00002_1",
      "doi-asserted-by": "crossref",
      "first-page": "1149",
      "DOI": "10.1002/bip.1979.360180510",
      "volume": "18",
      "author": "Yanson I. K.",
      "year": "1979",
      "journal-title": "Biopolymers"
    },
    {
      "key": "jp952760fb00002/jp952760fb00002_2",
      "doi-asserted-by": "crossref",
      "first-page": "9211",
      "DOI": "10.1021/ja00099a042",
      "volume": "116",
      "author": "Dey M.",
      "year": "1994",
      "journal-title": "J. Am. Chem. Soc."
    },
    {
      "key": "jp952760fb00003/jp952760fb00003_1",
      "doi-asserted-by": "crossref",
      "first-page": "1289",
      "DOI": "10.1021/ja00892a016",
      "volume": "85",
      "author": "Tso P. O. P.",
      "year": "1963",
      "journal-title": "J. Am. Chem. Soc."
    },
    {
      "key": "jp952760fb00003/jp952760fb00003_2",
      "doi-asserted-by": "crossref",
      "first-page": "1042",
      "DOI": "10.1021/ja01006a035",
      "volume": "90",
      "author": "Schweizer M. P.",
      "year": "1968",
      "journal-title": "J. Am. Chem. Soc."
    },
    {
      "key": "jp952760fb00003/jp952760fb00003_3",
      "doi-asserted-by": "crossref",
      "first-page": "61",
      "DOI": "10.1016/0022-2836(68)90281-7",
      "volume": "33",
      "author": "Solie T. N.",
      "year": "1968",
      "journal-title": "J. Mol. Biol."
    },
    {
      "key": "jp952760fb00003/jp952760fb00003_4",
      "doi-asserted-by": "crossref",
      "first-page": "2189",
      "DOI": "10.1021/bi00859a041",
      "volume": "6",
      "author": "van Holde K. E.",
      "year": "1967",
      "journal-title": "Biochemistry"
    },
    {
      "key": "jp952760fb00003/jp952760fb00003_5",
      "doi-asserted-by": "crossref",
      "first-page": "1224",
      "DOI": "10.1021/bi00843a044",
      "volume": "7",
      "author": "Farquhar E. L.",
      "year": "1968",
      "journal-title": "J. Biochemistry"
    },
    {
      "key": "jp952760fb00003/jp952760fb00003_6",
      "doi-asserted-by": "crossref",
      "first-page": "577",
      "DOI": "10.1021/bi00805a019",
      "volume": "9",
      "author": "Nakano N. I.",
      "year": "1970",
      "journal-title": "J. Biochemistry"
    },
    {
      "key": "jp952760fb00003/jp952760fb00003_7",
      "doi-asserted-by": "crossref",
      "first-page": "409",
      "DOI": "10.1016/0005-2787(77)90056-9",
      "volume": "475",
      "author": "Imoto T.",
      "year": "1977",
      "journal-title": "Biochim. Biophys. Acta"
    },
    {
      "key": "jp952760fb00003/jp952760fb00003_8",
      "doi-asserted-by": "crossref",
      "first-page": "3029",
      "DOI": "10.1093/nar/8.13.3029",
      "volume": "8",
      "author": "Mayevsky A. A.",
      "year": "1980",
      "journal-title": "Nucleic Acids Res."
    },
    {
      "key": "jp952760fb00004/jp952760fb00004_1",
      "doi-asserted-by": "crossref",
      "first-page": "496",
      "DOI": "10.1021/ja00979a005",
      "volume": "89",
      "author": "Koygoku Y.",
      "year": "1967",
      "journal-title": "J. Am. Chem. Soc."
    },
    {
      "key": "jp952760fb00004/jp952760fb00004_2",
      "doi-asserted-by": "crossref",
      "first-page": "1045",
      "DOI": "10.1139/v66-155",
      "volume": "44",
      "author": "Pitha J.",
      "year": "1966",
      "journal-title": "Can. J. Chem."
    },
    {
      "key": "jp952760fb00004/jp952760fb00004_3",
      "doi-asserted-by": "crossref",
      "first-page": "220",
      "DOI": "10.1016/S0022-2836(66)80222-X",
      "volume": "15",
      "author": "Katz L.",
      "year": "1966",
      "journal-title": "J. Mol. Biol."
    },
    {
      "key": "jp952760fb00004/jp952760fb00004_4",
      "doi-asserted-by": "crossref",
      "first-page": "345",
      "DOI": "10.1016/0022-2836(67)90342-7",
      "volume": "24",
      "author": "Miller J. H.",
      "year": "1967",
      "journal-title": "J. Mol. Biol."
    },
    {
      "key": "jp952760fb00004/jp952760fb00004_5",
      "doi-asserted-by": "crossref",
      "first-page": "409",
      "DOI": "10.1016/0005-2787(77)90056-9",
      "volume": "475",
      "author": "Imoto T.",
      "year": "1977",
      "journal-title": "Biochim. Biophys. Acta"
    },
    {
      "key": "jp952760fb00005/jp952760fb00005_1",
      "volume-title": "The Role of van der Waals Systems in Physical Chemistry and in the Biodisciplines",
      "author": "Hobza P.",
      "year": "1988"
    },
    {
      "key": "jp952760fb00005/jp952760fb00005_2",
      "doi-asserted-by": "crossref",
      "first-page": "871",
      "DOI": "10.1021/cr00088a004",
      "volume": "88",
      "author": "Hobza P.",
      "year": "1988",
      "journal-title": "Chem. Rev."
    },
    {
      "key": "jp952760fb00005/jp952760fb00005_3",
      "doi-asserted-by": "crossref",
      "first-page": "1601",
      "DOI": "10.1021/cr00031a002",
      "volume": "94",
      "author": "Hobza P.",
      "year": "1994",
      "journal-title": "Chem. Rev."
    },
    {
      "key": "jp952760fb00006/jp952760fb00006_1",
      "volume-title": "Quantum Chem. Quantum Biol. Symp.",
      "author": "Leszczynski J.",
      "year": "1992"
    },
    {
      "key": "jp952760fb00006/jp952760fb00006_2",
      "doi-asserted-by": "crossref",
      "first-page": "35",
      "DOI": "10.1016/0166-1280(94)80005-7",
      "volume": "304",
      "author": "\u0160poner J.",
      "year": "1994",
      "journal-title": "J. Mol. Struct. (THEOCHEM)"
    },
    {
      "key": "jp952760fb00006/jp952760fb00006_3",
      "doi-asserted-by": "crossref",
      "first-page": "3161",
      "DOI": "10.1021/j100063a019",
      "volume": "98",
      "author": "\u0160poner J.",
      "year": "1994",
      "journal-title": "J. Phys. Chem."
    },
    {
      "key": "jp952760fb00006/jp952760fb00006_4",
      "doi-asserted-by": "crossref",
      "first-page": "709",
      "DOI": "10.1021/ja00081a036",
      "volume": "116",
      "author": "\u0160poner J.",
      "year": "1994",
      "journal-title": "J. Am. Chem. Soc."
    },
    {
      "key": "jp952760fb00007/jp952760fb00007_1",
      "doi-asserted-by": "crossref",
      "first-page": "618",
      "DOI": "10.1103/PhysRev.46.618",
      "volume": "46",
      "author": "M\u00f8ller C.",
      "year": "1934",
      "journal-title": "Phys. Rev."
    },
    {
      "key": "jp952760fb00008/jp952760fb00008_1",
      "doi-asserted-by": "crossref",
      "first-page": "185",
      "DOI": "10.1016/0166-1280(85)80058-0",
      "volume": "121",
      "author": "Kroon-Batenburg L. M. J.",
      "year": "1985",
      "journal-title": "J. Mol. Struct."
    },
    {
      "key": "jp952760fb00008/jp952760fb00008_2",
      "doi-asserted-by": "crossref",
      "first-page": "387",
      "DOI": "10.1016/0166-1280(86)80030-6",
      "volume": "138",
      "author": "Hobza P.",
      "year": "1986",
      "journal-title": "J. Mol. Struct. (THEOCHEM)"
    },
    {
      "key": "jp952760fb00009/jp952760fb00009_1",
      "author": "\u0160poner J.",
      "journal-title": "J. Comput. Chem., in press."
    },
    {
      "key": "jp952760fb00010/jp952760fb00010_1",
      "unstructured": "The deformation energy was calculated assuming a planar structure for the dimer and monomers. However, at the HF/6-31G** level, the nonplanar guanine with pyramidal amino group is 0.35 kcal/mol more stable than the planar one. For C and A, this inversion barrier is negligible. Therefore, the deformation energy, as well asETand \u0394H, could be corrected by +0.7 kcal/mol for all GG base pairs and by +0.35 kcal/mol for all GC, GA, and GT base pairs. However, part of this energy would be regained if theCssymmetry restriction is not imposed on the base pairs. That is why we decided to use planar monomers to calculate the deformation energy. The ZPE contribution was obtained from fully optimized geometries of monomers."
    },
    {
      "key": "jp952760fb00011/jp952760fb00011_1",
      "doi-asserted-by": "crossref",
      "first-page": "553",
      "DOI": "10.1080/00268977000101561",
      "volume": "19",
      "author": "Boys S. F.",
      "year": "1970",
      "journal-title": "Mol. Phys."
    },
    {
      "key": "jp952760fb00011/jp952760fb00011_2",
      "doi-asserted-by": "crossref",
      "first-page": "1873",
      "DOI": "10.1021/cr00031a007",
      "volume": "94",
      "author": "van Duijneveldt F. B.",
      "year": "1994",
      "journal-title": "Chem. Rev."
    },
    {
      "key": "jp952760fb00011/jp952760fb00011_3",
      "doi-asserted-by": "crossref",
      "first-page": "1723",
      "DOI": "10.1021/cr00031a001",
      "volume": "94",
      "author": "Chalasinski G.",
      "year": "1994",
      "journal-title": "Chem. Rev."
    },
    {
      "key": "jp952760fb00012/jp952760fb00012_1",
      "doi-asserted-by": "crossref",
      "first-page": "5648",
      "DOI": "10.1063/1.464913",
      "volume": "98",
      "author": "Becke A. D.",
      "year": "1994",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "jp952760fb00013/jp952760fb00013_1",
      "volume-title": "Gaussian 92",
      "author": "Frisch M. J.",
      "year": "1992"
    },
    {
      "key": "jp952760fb00014/jp952760fb00014_1",
      "doi-asserted-by": "crossref",
      "first-page": "904",
      "DOI": "10.1073/pnas.55.4.904",
      "volume": "55",
      "author": "Donohue J.",
      "year": "1966",
      "journal-title": "Proc. Natl. Acad. Sci. U.S.A."
    },
    {
      "key": "jp952760fb00015/jp952760fb00015_1",
      "unstructured": "In many cases, the optimization of nonplanar base pairs requires generation of the analytic second derivatives,1iwhich is very tedious. It should also be noted that our correlated calculations on isolated nonplanar DNA bases6predict a larger nonplanarity (a significantly larger inversion barrier for the DNA base amino group pyramidalization) than we found at the HF/6-31G** level. Thus, more experience is necessary to select a level of calculations suitable for proper characterization of the nonplanarity of the base pairs. Further, anharmonicity of DNA base pairs should be properly taken into consideration."
    },
    {
      "key": "jp952760fb00016/jp952760fb00016_1",
      "doi-asserted-by": "crossref",
      "first-page": "1357",
      "DOI": "10.1080/07391102.1994.10508073",
      "volume": "11",
      "author": "\u0160poner J.",
      "year": "1994",
      "journal-title": "J. Biomol. Struct. Dyn."
    },
    {
      "key": "jp952760fb00017/jp952760fb00017_1",
      "doi-asserted-by": "crossref",
      "first-page": "5063",
      "DOI": "10.1021/ja00383a012",
      "volume": "104",
      "author": "Taylor R.",
      "year": "1982",
      "journal-title": "J. Am. Chem. Soc."
    },
    {
      "key": "jp952760fb00017/jp952760fb00017_2",
      "doi-asserted-by": "crossref",
      "first-page": "173",
      "DOI": "10.1016/0141-8130(82)90048-4",
      "volume": "4",
      "author": "Jeffrey G. A.",
      "year": "1984",
      "journal-title": "Int. J. Biol. Macromol."
    },
    {
      "key": "jp952760fb00017/jp952760fb00017_3",
      "doi-asserted-by": "crossref",
      "first-page": "971",
      "DOI": "10.1021/ja00003a034",
      "volume": "113",
      "author": "Willberg K. B.",
      "year": "1991",
      "journal-title": "J. Am. Chem. Soc."
    },
    {
      "key": "jp952760fb00017/jp952760fb00017_4",
      "doi-asserted-by": "crossref",
      "first-page": "4540",
      "DOI": "10.1021/ja00064a016",
      "volume": "115",
      "author": "Steiner T.",
      "year": "1993",
      "journal-title": "J. Am. Chem. Soc."
    },
    {
      "key": "jp952760fb00017/jp952760fb00017_5",
      "doi-asserted-by": "crossref",
      "first-page": "4755",
      "DOI": "10.1021/bi00182a002",
      "volume": "33",
      "author": "Leonard G. A.",
      "year": "1994",
      "journal-title": "Biochemistry"
    },
    {
      "key": "jp952760fb00017/jp952760fb00017_6",
      "doi-asserted-by": "crossref",
      "first-page": "6457",
      "DOI": "10.1021/j100017a026",
      "volume": "99",
      "author": "Alkorta I.",
      "year": "1995",
      "journal-title": "J. Phys. Chem."
    },
    {
      "key": "jp952760fb00017/jp952760fb00017_7",
      "doi-asserted-by": "crossref",
      "first-page": "290",
      "DOI": "10.1021/ar00010a002",
      "volume": "24",
      "author": "Desiraju G. C.",
      "year": "1991",
      "journal-title": "Acc. Chem. Res."
    },
    {
      "key": "jp952760fb00017/jp952760fb00017_8",
      "doi-asserted-by": "crossref",
      "first-page": "7899",
      "DOI": "10.1021/j100109a016",
      "volume": "97",
      "author": "Tsuzuki S.",
      "year": "1993",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "jp952760fb00017/jp952760fb00017_9",
      "doi-asserted-by": "crossref",
      "first-page": "7899",
      "DOI": "10.1021/j100132a018",
      "volume": "97",
      "author": "Turi L.",
      "year": "1993",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "jp952760fb00017/jp952760fb00017_10",
      "first-page": "29",
      "volume": "59",
      "author": "Visheswhara S.",
      "year": "1978",
      "journal-title": "Chem. Phys. Lett."
    },
    {
      "key": "jp952760fb00017/jp952760fb00017_11",
      "doi-asserted-by": "crossref",
      "first-page": "9339",
      "DOI": "10.1021/ja00073a080",
      "volume": "115",
      "author": "Reetz M. T.",
      "year": "1993",
      "journal-title": "J. Am. Chem. Soc."
    },
    {
      "key": "jp952760fb00018/jp952760fb00018_1",
      "doi-asserted-by": "crossref",
      "first-page": "671",
      "DOI": "10.1080/07391102.1994.10508766",
      "volume": "12",
      "author": "\u0160poner J.",
      "year": "1994",
      "journal-title": "J. Biomol. Struct. Dyn."
    },
    {
      "key": "jp952760fb00019/jp952760fb00019_1",
      "doi-asserted-by": "crossref",
      "first-page": "4742",
      "DOI": "10.1021/j100068a042",
      "volume": "98",
      "author": "Hrouda V.",
      "year": "1994",
      "journal-title": "J. Phys. Chem."
    },
    {
      "key": "jp952760fb00020/jp952760fb00020_1",
      "doi-asserted-by": "crossref",
      "first-page": "3681",
      "DOI": "10.1021/j100065a023",
      "volume": "98",
      "author": "Flori\u00e1n J.",
      "year": "1994",
      "journal-title": "J. Phys. Chem."
    },
    {
      "key": "jp952760fb00020/jp952760fb00020_2",
      "doi-asserted-by": "crossref",
      "first-page": "5899",
      "DOI": "10.1021/j100016a026",
      "volume": "99",
      "author": "Flori\u00e1n J.",
      "year": "1995",
      "journal-title": "J. Phys. Chem."
    },
    {
      "key": "jp952760fb00020/jp952760fb00020_3",
      "doi-asserted-by": "crossref",
      "first-page": "10084",
      "DOI": "10.1021/j100091a023",
      "volume": "98",
      "author": "Kim K.",
      "year": "1994",
      "journal-title": "J. Phys. Chem."
    },
    {
      "key": "jp952760fb00020/jp952760fb00020_4",
      "doi-asserted-by": "crossref",
      "first-page": "2717",
      "DOI": "10.1021/j100009a030",
      "volume": "99",
      "author": "Combariza J. E.",
      "year": "1995",
      "journal-title": "J. Phys. Chem."
    },
    {
      "key": "jp952760fb00021/jp952760fb00021_1",
      "doi-asserted-by": "crossref",
      "first-page": "5653",
      "DOI": "10.1021/j100073a014",
      "volume": "98",
      "author": "Estrin D. A.",
      "year": "1994",
      "journal-title": "J. Phys. Chem."
    },
    {
      "key": "jp952760fb00021/jp952760fb00021_2",
      "author": "\u0160poner J.",
      "journal-title": "Int. J. Quantum Chem., in press."
    },
    {
      "key": "jp952760fb00021/jp952760fb00021_3",
      "doi-asserted-by": "crossref",
      "first-page": "147",
      "DOI": "10.1016/0166-1280(94)03887-Q",
      "volume": "331",
      "author": "Gould I. R.",
      "year": "1995",
      "journal-title": "J. Mol. Struct. (THEOCHEM)"
    },
    {
      "key": "jp952760fb00022/jp952760fb00022_1",
      "doi-asserted-by": "crossref",
      "first-page": "1315",
      "DOI": "10.1002/jcc.540161102",
      "volume": "16",
      "author": "Hobza P.",
      "year": "1995",
      "journal-title": "J. Comput. Chem."
    },
    {
      "key": "jp952760fb00022/jp952760fb00022_2",
      "author": "Nowek A.",
      "journal-title": "J. Chem. Phys., submitted."
    }
  ],
  "container-title": "The Journal of Physical Chemistry",
  "original-title": [],
  "language": "en",
  "link": [
    {
      "URL": "https://pubs.acs.org/doi/pdf/10.1021/jp952760f",
      "content-type": "unspecified",
      "content-version": "vor",
      "intended-application": "similarity-checking"
    }
  ],
  "deposited": {
    "date-parts": [
      [
        2021,
        9,
        21
      ]
    ],
    "date-time": "2021-09-21T04:26:51Z",
    "timestamp": 1632198411000
  },
  "score": 1,
  "resource": {
    "primary": {
      "URL": "https://pubs.acs.org/doi/10.1021/jp952760f"
    }
  },
  "subtitle": [],
  "short-title": [],
  "issued": {
    "date-parts": [
      [
        1996,
        1,
        1
      ]
    ]
  },
  "references-count": 74,
  "journal-issue": {
    "issue": "5",
    "published-print": {
      "date-parts": [
        [
          1996,
          1,
          1
        ]
      ]
    }
  },
  "alternative-id": [
    "10.1021/jp952760f"
  ],
  "URL": "http://dx.doi.org/10.1021/jp952760f",
  "relation": {},
  "ISSN": [
    "0022-3654",
    "1541-5740"
  ],
  "subject": [],
  "container-title-short": "J. Phys. Chem.",
  "published": {
    "date-parts": [
      [
        1996,
        1,
        1
      ]
    ]
  }
}