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New Applications of Simulated Annealing in Crystallographic Refinement

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Direct Methods for Solving Macromolecular Structures

Part of the book series: NATO ASI Series ((ASIC,volume 507))

Abstract

Over the last decade, developments in molecular biology, X-ray diffraction instrumentation, and computational methods have allowed nearly exponential growth of macromolecular structural studies. The analysis of data from these studies generally requires sophisticated computational procedures culminating in refinement and structure validation. These procedures can be formulated as the chemically-constrained or restrained non-linear optimization of a target function, which usually measures the agreement between observed data and data computed from an atomic model. The ultimate goal is to optimize the simultaneous agreement of an atomic model with observed data and with a priori chemical information.

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Author information

Authors and Affiliations

  1. The Howard Hughes Medical Institute and Department of Molecular Biophysics and Biochemistry, Yale University, New Haven, CT, 06520, USA

    Axel T. Brünger

  2. Department of Molecular Biophysics and Biochemistry, Yale University, New Haven, CT, 06520, USA

    Paul D. Adams & Luke M. Rice

Authors
  1. Axel T. Brünger
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  2. Paul D. Adams
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  3. Luke M. Rice
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Editor information

Editors and Affiliations

  1. Departments of Chemistry and Computing and Information Science, Queen’s University, Kingston, Ontario, Canada

    Suzanne Fortier

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Brünger, A.T., Adams, P.D., Rice, L.M. (1998). New Applications of Simulated Annealing in Crystallographic Refinement. In: Fortier, S. (eds) Direct Methods for Solving Macromolecular Structures. NATO ASI Series, vol 507. Springer, Dordrecht. https://doi.org/10.1007/978-94-015-9093-8_14

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  • DOI: https://doi.org/10.1007/978-94-015-9093-8_14

  • Publisher Name: Springer, Dordrecht

  • Print ISBN: 978-90-481-4994-0

  • Online ISBN: 978-94-015-9093-8

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