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Applications of Free Energy Calculations

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Molecular Dynamics

Part of the book series: Topics in Molecular and Structural Biology ((TMSB))

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Abstract

One of the most exciting developments in the field of computer simulation has come from techniques which allow estimates of free energies (Beveridge and Dicapua, 1989a, b; van Gunsteren, 1989). Most previous simulations of macromolecules have only involved calculation of the average potential energy of the system. As it is the free energy which controls the equilibrium behaviour of a system of particles, this is an important development which has opened up a range of new applications which are relevant to designing rational strategies for the development of new drugs and for protein engineering experiments.

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Authors
  1. Mark A. Williams
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  2. Mansoor A. S. Saqi
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  3. Julia M. Goodfellow
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Editor information

Editors and Affiliations

  1. Dept of Crystallography, Birkbeck College, London, UK

    Julia M. Goodfellow

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© 1991 Macmillan Publishers Limited

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Williams, M.A., Saqi, M.A.S., Goodfellow, J.M. (1991). Applications of Free Energy Calculations. In: Goodfellow, J.M. (eds) Molecular Dynamics. Topics in Molecular and Structural Biology. Palgrave, London. https://doi.org/10.1007/978-1-349-11044-5_6

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  • DOI: https://doi.org/10.1007/978-1-349-11044-5_6

  • Publisher Name: Palgrave, London

  • Print ISBN: 978-1-349-11046-9

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