DOI: 10.1021/ci900009f. Hydrogen Bonding and π-Stacking: How Reliable are Force Fields? A Critical Evaluation of Force Field Descriptions of Nonbonded Interactions

Hydrogen Bonding and π-Stacking: How Reliable are Force Fields? A Critical Evaluation of Force Field Descriptions of Nonbonded Interactions

10.1021/ci900009f

Crossref journal-article

American Chemical Society (ACS)

Journal of Chemical Information and Modeling (316)

Bibliography

Paton, R. S., & Goodman, J. M. (2009). Hydrogen Bonding and Ï-Stacking: How Reliable are Force Fields? A Critical Evaluation of Force Field Descriptions of Nonbonded Interactions. Journal of Chemical Information and Modeling, 49(4), 944â955.

Authors 2

Robert S. Paton (first)
Jonathan M. Goodman (additional)

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We omitted two interstrand base pair complexes (originally labelled GG0/3.36 GCis036 and AA20/3.05 TAis 2005) from our analysis, as the deposited structures contained different base pairs from those described in the tabulated benchmark data. We also swapped round two neighbouring structures (originally labelled CG0/3.19 G//Gis and CG0/3.19 C//Cis), since it was apparent their names had been swapped.
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Additional information: Interactive versions of Charts 1 and 2 are available on the web athttp://www-jmg.ch.cam.ac.uk/data/forcefield/which allow forJmolvisualisation of the complexes and comparison with ab initio geometries. All atom-typed geometries used in this investigation are available for download inMacroModel(*.dat) format at the same web address.

Dates

Type	When
Created	16 years, 5 months ago (March 23, 2009, 8:46 a.m.)
Deposited	1 year, 5 months ago (March 11, 2024, 8:49 p.m.)
Indexed	4 weeks, 2 days ago (July 30, 2025, 9:54 a.m.)
Issued	16 years, 5 months ago (March 23, 2009)
Published	16 years, 5 months ago (March 23, 2009)
Published Online	16 years, 5 months ago (March 23, 2009)
Published Print	16 years, 4 months ago (April 27, 2009)

Funders 0

None

BibTeX

@article{Paton_2009, title={Hydrogen Bonding and π-Stacking: How Reliable are Force Fields? A Critical Evaluation of Force Field Descriptions of Nonbonded Interactions}, volume={49}, ISSN={1549-960X}, url={http://dx.doi.org/10.1021/ci900009f}, DOI={10.1021/ci900009f}, number={4}, journal={Journal of Chemical Information and Modeling}, publisher={American Chemical Society (ACS)}, author={Paton, Robert S. and Goodman, Jonathan M.}, year={2009}, month=mar, pages={944–955} }

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      "unstructured": "We omitted two interstrand base pair complexes (originally labelled GG0/3.36 GCis036 and AA20/3.05 TAis 2005) from our analysis, as the deposited structures contained different base pairs from those described in the tabulated benchmark data. We also swapped round two neighbouring structures (originally labelled CG0/3.19 G//Gis and CG0/3.19 C//Cis), since it was apparent their names had been swapped."
    },
    {
      "key": "ref39/cit39",
      "unstructured": "Jmol: An open-source Java viewer for chemical structures in 3D.http://www.jmol.org(accessed Dec 02 2008)."
    },
    {
      "key": "ref40/cit40",
      "doi-asserted-by": "crossref",
      "first-page": "8233",
      "DOI": "10.1016/S0040-4039(03)00709-3",
      "volume": "44",
      "author": "Silva M. A.",
      "year": "2003",
      "journal-title": "Tetrahedron Lett."
    },
    {
      "key": "ref41/cit41",
      "unstructured": "Additional information: Interactive versions of Charts 1 and 2 are available on the web athttp://www-jmg.ch.cam.ac.uk/data/forcefield/which allow forJmolvisualisation of the complexes and comparison with ab initio geometries. All atom-typed geometries used in this investigation are available for download inMacroModel(*.dat) format at the same web address."
    }
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