Energy landscape paving for X-ray structure determination of organic molecules
Document Type
Article
Publication Date
1-1-2002
Abstract
The efficiency of a recently proposed novel global optimization method, energy landscape paving (ELP), is evaluated with regard to the problem of crystal structure determination from simulated X-ray diffraction data comprising integrated diffraction intensities. The new approach has been tested using the example of 9-(methylamino)-1H-phenalen-1-one 1,4-dioxan-2-y1 hydroperoxide solvate (C14H11NO · C4H8O4). The results indicate that, for this example, ELP outperforms standard techniques such as simulated annealing. © 2002 International Union of Crystallography.
Publication Title
Acta Crystallographica Section A: Foundations of Crystallography
Recommended Citation
Hsu, H.,
Lin, S.,
&
Hansmann, U.
(2002).
Energy landscape paving for X-ray structure determination of organic molecules.
Acta Crystallographica Section A: Foundations of Crystallography,
58(3), 259-264.
http://doi.org/10.1107/S0108767302002891
Retrieved from: https://digitalcommons.mtu.edu/michigantech-p/10167