Sampling Properties of Simulated Annealing and Distance Geometry

  • Michael Nilges
  • John Kuszewski
  • Axel T. Brünger
Chapter
Part of the NATO ASI Series book series (NSSA, volume 225)

Abstract

Properties of two different methods for calculating three-dimensional structures of macromolecules from nuclear magnetic resonance data, distance geometry, and simulated annealing, are studied. It is shown that a simulated annealing refinement of structures generated with distance geometry is sufficient to remove bias introduced in the distance geometry stage. A new efficient simulated annealing protocol which does not require initial structures from distance geometry is presented. The influence of distance selection on quality and distribution of structures generated with distance geometry is studied.

Keywords

Simulated Annealing Nuclear Magnetic Resonance Data Ramachandran Plot Distance Restraint Distance Geometry 
These keywords were added by machine and not by the authors. This process is experimental and the keywords may be updated as the learning algorithm improves.

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Copyright information

© Springer Science+Business Media New York 1991

Authors and Affiliations

  • Michael Nilges
    • 1
  • John Kuszewski
    • 1
  • Axel T. Brünger
    • 1
  1. 1.The Howard Hughes Medical Institute and Department of Molecular Biophysics and BiochemistryYale UniversityNew HavenUSA

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