Chapter 21. Conformation Searching

  1. David C. Young

Published Online: 25 APR 2002

DOI: 10.1002/0471220655.ch21

Book Title

Computational Chemistry: A Practical Guide for Applying Techniques to Real World Problems

Computational Chemistry: A Practical Guide for Applying Techniques to Real World Problems

Additional Information

How to Cite

Young, D. C. (2002) Conformation Searching, in Computational Chemistry: A Practical Guide for Applying Techniques to Real World Problems, John Wiley & Sons, Inc., New York, USA. doi: 10.1002/0471220655.ch21

Author Information

  1. Cytoclonal Pharmaceutics Inc.

Publication History

  1. Published Online: 25 APR 2002
  2. Published Print: 21 FEB 2001

ISBN Information

Print ISBN: 9780471333685

Online ISBN: 9780471220657

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CHAPTER TOOLS

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Keywords:

  • grid searches;
  • Monte Carlo searches;
  • simulated annealing;
  • genetic algorithms;
  • distance-geometry algorithms;
  • fragment approaches;
  • chain-growth;
  • rule-based systems;
  • homology modeling;
  • global minimum;
  • local minimum;
  • conformation space;
  • NMR;
  • NOE

Summary

Chapter 21 gives an overview of methods for conformation searching. Problems particular to handling ring systems are discussed. A list of recommendations for choosing a method is presented.

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