Distance Geometry

    This chapter describes how the structure of molecules can be determined using metric matrix distance geometry. For further reading, see Crippen and Havel (1988), Kuszewski, Nilges, and Brünger (1992), and Tarjan (1983).

• Metric Matrix Distance Geometry
  • Syntax
  • Requirements
  • Output
• Implementation of Distance Geometry
  • Input Distances
  • Pseudoatoms
  • Bound Smoothing
  • Embedding
  • Scaling
  • Metrization
• Test for the Correct Enantiomer
• Regularization
• CPU and Memory Requirements