Theoretical prediction of a crystal structure.
- 5 March 1996
- journal article
- Published by Proceedings of the National Academy of Sciences in Proceedings of the National Academy of Sciences
- Vol. 93 (5) , 1743-1746
- https://doi.org/10.1073/pnas.93.5.1743
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.Keywords
This publication has 1 reference indexed in Scilit:
- Monte Carlo-minimization approach to the multiple-minima problem in protein folding.Proceedings of the National Academy of Sciences, 1987