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Molecular modelling

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Food Chemical Risk Analysis

Abstract

Molecular graphics systems originated from the requirement to produce visual images of the three-dimensional structures obtained from X-ray crystallographic determinations of organic, inorganic and biological chemicals, including macromolecules. The recent advances in computer technology have facilitated the development of fully integrated systems which can both display colour representations of molecular structures in many different formats, and enable these often striking images to be manipulated in real time. Furthermore, the powerful techniques of molecular modelling provide the means to construct and engineer even quite complex molecular structures according to the laws of physics and chemistry, such that their properties may be investigated. It is also possible to perform calculations which determine the distribution of electrons within a given molecule, such that its chemical reactivity can be assessed.

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  1. D. F. V. Lewis
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  1. TAS International, Chartwell House, 38 Church Street, Malvern, Worcestershire, London, WR14 2AZ, UK

    David R. Tennant

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Lewis, D.F.V. (1997). Molecular modelling. In: Tennant, D.R. (eds) Food Chemical Risk Analysis. Springer, Boston, MA. https://doi.org/10.1007/978-1-4613-1111-9_7

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  • DOI: https://doi.org/10.1007/978-1-4613-1111-9_7

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