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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- 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]
- 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]
- 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]
- 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]
- 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]