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Computer Modelling of the Structures of Host-Guest Complexes

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Spectroscopic and Computational Studies of Supramolecular Systems

Part of the book series: Topics in Inclusion Science ((TISC,volume 4))

Abstract

In this chapter, methods are discussed for the computer modelling of the structures of host-guest complexes together with examples from our work on a range of systems including small organic molecules in calixarenes, alkali metals and transition metals in macrocycles, ureas in crown ethers, and metal complexes in zeolites. While these systems are varied, the modelling techniques used are often similar and insights gained in one area can often be used with profit in another. Indeed a vast amount of research has been carried out, led by the pharmaceutical industry, into the interaction of small molecules, drugs, at receptor sites in biological macromolecules. Many important methods have been developed that can be usefully applied to the smaller systems that are discussed here.

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Authors
  1. Michael G. B. Drew
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Editors and Affiliations

  1. Environmental Science Division, Institute of Environmental and Biological Sciences, Lancaster University, UK

    J. E. D. Davies

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© 1992 Springer Science+Business Media Dordrecht

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Drew, M.G.B. (1992). Computer Modelling of the Structures of Host-Guest Complexes. In: Davies, J.E.D. (eds) Spectroscopic and Computational Studies of Supramolecular Systems. Topics in Inclusion Science, vol 4. Springer, Dordrecht. https://doi.org/10.1007/978-94-015-7989-6_8

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  • DOI: https://doi.org/10.1007/978-94-015-7989-6_8

  • Publisher Name: Springer, Dordrecht

  • Print ISBN: 978-90-481-4203-3

  • Online ISBN: 978-94-015-7989-6

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