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Proceedings of the National Academy of Sciences of the United States of America logoLink to Proceedings of the National Academy of Sciences of the United States of America
. 1986 May;83(9):2782–2786. doi: 10.1073/pnas.83.9.2782

An approach to the multiple-minima problem by relaxing dimensionality.

E O Purisima, H A Scheraga
PMCID: PMC323390  PMID: 3458240

Abstract

A method is presented for starting from a very-low-energy high-dimensional conformation and obtaining a low-energy three-dimensional structure by gradual contraction of the dimensionality. The contraction in dimensionality is achieved by use of Cayley-Menger determinants, of which a simplified form is derived here. Preliminary results are presented for a virtual-bond pentapeptide and for full-atom representations of several terminally blocked amino acids.

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Selected References

These references are in PubMed. This may not be the complete list of references from this article.

  1. Braun W., Bösch C., Brown L. R., Go N., Wüthrich K. Combined use of proton-proton Overhauser enhancements and a distance geometry algorithm for determination of polypeptide conformations. Application to micelle-bound glucagon. Biochim Biophys Acta. 1981 Feb 27;667(2):377–396. doi: 10.1016/0005-2795(81)90205-1. [DOI] [PubMed] [Google Scholar]
  2. Paine G. H., Scheraga H. A. Prediction of the native conformation of a polypeptide by a statistical-mechanical procedure. I. Backbone structure of enkephalin. Biopolymers. 1985 Aug;24(8):1391–1436. doi: 10.1002/bip.360240802. [DOI] [PubMed] [Google Scholar]
  3. Sippl M. J., Scheraga H. A. Cayley-Menger coordinates. Proc Natl Acad Sci U S A. 1986 Apr;83(8):2283–2287. doi: 10.1073/pnas.83.8.2283. [DOI] [PMC free article] [PubMed] [Google Scholar]
  4. Sippl M. J., Scheraga H. A. Solution of the embedding problem and decomposition of symmetric matrices. Proc Natl Acad Sci U S A. 1985 Apr;82(8):2197–2201. doi: 10.1073/pnas.82.8.2197. [DOI] [PMC free article] [PubMed] [Google Scholar]
  5. Vásquez M., Scheraga H. A. Use of buildup and energy-minimization procedures to compute low-energy structures of the backbone of enkephalin. Biopolymers. 1985 Aug;24(8):1437–1447. doi: 10.1002/bip.360240803. [DOI] [PubMed] [Google Scholar]

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