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The theory and practice of distance geometry

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Abstract

The mathematics of distance geometry constitutes the basis of a group of algorithms for revealing the structural consequences of diverse forms of information about a macromolecule's conformation. These algorithms are of proven utility in the analysis of experimental conformational data. This paper presents the basic theorems of distance geometry in Euclidean space and gives formal proofs of the correctness and, where possible, of the complexity of these algorithms. The implications of distance geometry for the energy minimization of macromolecules are also discussed.

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Authors and Affiliations

  1. Group in Biophysics, University of California, 94720, Berkeley, CA, U.S.A.

    Timothy F. Havel

  2. Department of Pharmaceutical Chemistry, University of California, 94143, San Francisco, CA, U.S.A.

    Irwin D. Kuntz

  3. Dept. of Chemistry, Texas A & M University, 77843, College Station, TX, U.S.A.

    Gordon M. Crippen

Authors
  1. Timothy F. Havel
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  2. Irwin D. Kuntz
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  3. Gordon M. Crippen
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Havel, T.F., Kuntz, I.D. & Crippen, G.M. The theory and practice of distance geometry. Bltn Mathcal Biology 45, 665–720 (1983). https://doi.org/10.1007/BF02460044

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  • DOI: https://doi.org/10.1007/BF02460044

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