Energy landscape paving for X-ray structure determination of organic molecules

被引：4

作者：

Hsu, HP

Lin, SC

Hansmann, UHE ^{[1
]}

机构：

[1] Michigan Technol Univ, Dept Phys, Houghton, MI 49931 USA

[2] Acad Sinica, Ctr Comp, Taipei 115, Taiwan

[3] Acad Sinica, Inst Phys, Taipei, Taiwan

来源：

ACTA CRYSTALLOGRAPHICA A-FOUNDATION AND ADVANCES | 2002年 / 58卷

关键词：

D O I：

10.1107/S0108767302002891

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

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.

引用

收藏

页码：259 / 264

页数：6

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