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A. Bibliography

  1. E. Alexov and M.R. Gunner, ``Incorporating Protein Conformational Flexibility into pH-titration Calculations: Results on T4 Lysozyme'', Biophys. J., Vol. 74, pp. 2075-2093, 1999.

  2. John W. Baker, ``Tautomerism'', D. Van Nostrand Company Inc. Publishers, 1934.

  3. M.J.S Dewar, E.G. Zoebisch, E.F. Healy and J.J.P. Stewart, ``AM1: A New General Purpose Quantum Mechanical Model'', Journal of the American Chemical Society (J.ACS), Vol. 107, pp. 3902-3909, 1985.

  4. José Elguero, Claude Marzin, Alan R. Katritzky and Paolo Linda, ``The Tautomerism of Heterocycles'', Supplement 1, Advances in Heterocyclic Chemistry, Academic Press, 1976.

  5. Peter Ertl, ``Simple Quantum Chemical Parameters as an Alternative to the Hammett Sigma Constants in QSAR Studies'', Quantitative Structure-Activity Relationships (QSAR), Vol. 16, pp. 377-382, 1997.

  6. J. Gasteiger and M. Marsili, ``A New Model for Calculating Atomic Charges in Molecules'', Tetrahedron Letters, pp. 3181-3184, 1978.

  7. J. Gasteiger and M. Marsili, ``Iterative Partial Equalization of Orbital Electronegativity - A Rapid Access to Atomic Charges'', Tetrahedron, Vol. 36, pp. 3219-3228, 1980.

  8. T.A. Halgren, ``Merck Molecular Force Field: II. MMFF94 van der Waals and Electrostatic Parameters for Intermolecular Interactions'', Journal of Computational Chemistry, Vol. 17, No. 5, pp. 520-552, 1996.

  9. Araz Jakalian, Bruce L. Bush, David B. Jack and Christopher I. Bayly, ``Fast, Efficient Generation of High-Quality Atomic Charges. AM1-BCC Model: I: Method'', Journal of Computational Chemistry, Vol. 21, pp. 132-146, 2000.

  10. Araz Jakalian, David B. Jack and Christopher I. Bayly, ``Fast, Efficient Generation of High-Quality Atomic Charges. AM1-BCC Model: II: Parameterization and Validation'', Journal of Computational Chemistry, Vol. 23, pp. 1623-1641, 2002.

  11. Alan R. Katritzky and A.F. Pozharskii, ``Handbook of Heterocyclic Chemistry'', Academic Press, $2^{\mbox{nd}}$ Edition, 2000.

  12. Roger Sayle and Jack Delany, ``Canonicalization and Enumeration of Tautomers'', in Innovative Computational Applications, Institute for International Research, Sir Francis Drake Hotel, San Francisco, 25-27 October 1999.

  13. A. Ting, R. McGuire, A.P. Johnson and S. Green, ``Expert System Assisted Pharmacophore Identification'', Journal of Chemical Information and Computer Science (JCICS), Vol. 40, No. 2, pp. 347-353, 2000.

  14. Sergey V. Trepalin, Andrey V. Skorenko, Konstantin V. Balakin, Anatoly F. Nasonov, Stanley A. Lang, Andrey A. Ivashchenko and Nikolay P. Savchuk, ``Advanced Exact Structure Searching in Large Databases of Chemical Compounds'', Journal of Chemical Information and Computer Science (JCICS), Vol. 43, No. 3, pp. 852-860, 2003.

  15. Yang, A.-S., M. R. Gunner, R. Sampogna, K. Sharp and B. Honig, ``On the Calculation of pKa's in Proteins'', Proteins, Vol. 15, pp. 252-265, 1993.

Previous Page Up One Level Next Page QuacPac
Quality Atomic Charges,
Proton Assignment and Canonicalization
Contents
Previous: 7.3 QuacPac 1.1.0 Up: QuacPac Quality Atomic Charges, Next: About this document ...
Documentation released on June 4, 2008.