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Fundamentals of Molecular Modelling

  • Jan C. A. Boeyens

Abstract

Molecular modelling is an important growth industry in chemistry, practised by many young scientists, and more often because of the appeal of computers than a desire to understand the fundamentals of the subject. There is a danger that the cowboys of the keyboard could turn a serious pursuit into disrepute and a circus of pretty pictures, unless the balance is restored by noting the scientific importance of the basic principles. From another point of view molecular mechanics has established itself as the only reliable computational technique that allows of unbiased modelling of molecular properties, albeit without recourse to fundamental theory.

Keywords

Translational Symmetry Mosaic Block Deformation Density Crystallographic Result Unbiased Modelling 
These keywords were added by machine and not by the authors. This process is experimental and the keywords may be updated as the learning algorithm improves.

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References

  1. 1.
    N. L. Allinger in: “Theoretical and Computational Models for Organic Chemistry,” S.J. Formosinho, I.G. Csizmadia and L.G. Arnaut, eds., Nato ASI Series C339, Kluwer, Dordrecht (1991).Google Scholar
  2. 2.
    R.G. Woolley, I Am. Chem. Soc. 100:1073 (1978).CrossRefGoogle Scholar
  3. 3.
    J.K.M. Sanders, E.C. Constable, and B.K. Pearce, “Modern NMR Spectroscopy,” Oxford University Press, 2nd ed., Oxford (1993).Google Scholar
  4. 4.
    Compare: D.A.H. Taylor, Tetrahedron 43:2779 (1978).CrossRefGoogle Scholar
  5. 5.
    J.F. Ogilvie in: “Conceptual Trends in Quantum Chemistry,” E.S. Kryachko and J.L. Calais, eds., Kluwer, Dordrecht (1994), p. 171.CrossRefGoogle Scholar
  6. 6.
    W.G. Richards and D.L. Cooper, “Ab Initio Molecular Orbital Calculations for Chemists,” Clarendon Press, Oxford, 2nd ed. (1983).Google Scholar
  7. 7.
    J.E. Boggs in: “Theoretical Models of Chemical Bonding,” Z.B. Maksić, ed., Vol. 1:185 (1990).Google Scholar
  8. 8.
    A.Y. Meyer in: “Theoretical Models of Chemical Bonding,” Z.B. Maksić, ed., Vol. 1:214 (1990).Google Scholar
  9. 9.
    R. Taylor and EH. Allen in: “Structure Correlation,” H. Bürgi and J.D. Dunitz, eds., Volume 1, VCH Verlagsgesellschaft, Weinheim (1994).Google Scholar
  10. 10.
    A. Amann, S. Afr. J. Chem. 45:29 (1992).Google Scholar

Copyright information

© Springer Science+Business Media New York 1996

Authors and Affiliations

  • Jan C. A. Boeyens
    • 1
  1. 1.Centre for Molecular Design, Department of ChemistryUniversity of the WitwatersrandJohannesburgSouth Africa

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