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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
. 1996 Mar 5;93(5):1743–1746. doi: 10.1073/pnas.93.5.1743

Theoretical prediction of a crystal structure.

R J Wawak 1, K D Gibson 1, A Liwo 1, H A Scheraga 1
PMCID: PMC39851  PMID: 11607635

Abstract

The diffusion equation method of global minimization is applied to compute the crystal structure of S6, with no a priori knowledge about the system. The experimental lattice parameters and positions and orientations of the molecules in the unit cell are predicted correctly.

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Selected References

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

  1. Li Z., Scheraga H. A. Monte Carlo-minimization approach to the multiple-minima problem in protein folding. Proc Natl Acad Sci U S A. 1987 Oct;84(19):6611–6615. doi: 10.1073/pnas.84.19.6611. [DOI] [PMC free article] [PubMed] [Google Scholar]

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