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Rapid Conformational Investigations of Organic Molecules

  • Rodney M. J. Cotterill
  • Eric Platt
  • Barry Robson
Conference paper

Abstract

The configurational hyperspace for some simple organic molecules has been investigated by potential energy contour tracing. This method, which offers an advantage over normal molecular dynamics by a factor in the hundreds to thousands, is ideally suited for rapidly checking whether the molecule is in a locally bound region of hyperspace. It can thus be used to check whether the molecule is in the vicinity of an energy minimum. In the case of alanine dipeptide, the method has revealed that the global minimum functions like an attractor for the hyperspace trajectory.

Keywords

Molecular Dynamic Pancreatic Polypeptide Stereo Pair Alanine Dipeptide Constant Potential Energy 
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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Reference

  1. Cotterill RMJ, Madsen, JU (1990) Potential energy contour tracing: An efficient way of exploring configuration hyperspace. In: Characterising Complex Systems, H. Bohr, ed. World Scientific Singapore, 177–191.Google Scholar

Copyright information

© Springer-Verlag Berlin Heidelberg 1993

Authors and Affiliations

  • Rodney M. J. Cotterill
    • 1
  • Eric Platt
    • 2
  • Barry Robson
    • 2
  1. 1.Division of Molecular BiophysicsThe Technical University of DenmarkLyngbyDenmark
  2. 2.Proteus Molecular Design Ltd.Marple, StockportEngland

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