From structure to chemical shift and vice-versa

被引：33

作者：

Hunter, CA ^{[1
]}

Packer, MJ

Zonta, C

机构：

[1] Univ Sheffield, Dept Chem, Ctr Chem Biol, Krebs Inst Biomol Sci, Sheffield S3 7HF, S Yorkshire, England

[2] Univ Venice, Dipartimento Chim, I-30123 Venice, Italy

来源：

PROGRESS IN NUCLEAR MAGNETIC RESONANCE SPECTROSCOPY | 2005年 / 47卷 / 1-2期

关键词：

D O I：

10.1016/j.pnmrs.2005.06.001

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

Computational methods to allow quantitative exploitation of proton chemical shift data in determination of the structure of proteins was developed. A program was developed that generates a large number of conformations, and for each structures the CIS values were estimated. A genetic algorithm was used in a continuous refinement of the 1 H chemical shifts inorder to find the structure that matches the CIS values. The results show that the structures of dimer motifs characterized in solution agrees with the structures of dimers found in the x-ray crystal structures.

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页码：27 / 39

页数：13

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