Fast and Accurate Predictions of Protein NMR Chemical Shifts from Interatomic Distances

被引：194

作者：

Kohlhoff, Kai J. ^{[1
]}

Robustelli, Paul ^{[1
]}

Cavalli, Andrea ^{[1
]}

Salvatella, Xavier ^{[1
]}

Vendruscolo, Michele ^{[1
]}

机构：

[1] Univ Cambridge, Dept Chem, Cambridge CB2 1EW, England

来源：

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY | 2009年 / 131卷 / 39期

关键词：

STRUCTURE GENERATION; DATABASE; N-15;

D O I：

10.1021/ja903772t

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

We present a method, CamShift, for the rapid and accurate prediction of NMR chemical shifts from protein structures. The calculations performed by CamShift are based on an approximate expression of the chemical shifts in terms of polynomial functions of interatomic distances. Since these functions are very fast to compute and readily differentiable, the CamShift approach can be utilized in standard protein structure calculation protocols.

引用

页码：13894 / +

页数：3

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