EXACT VS APPROXIMATE METHODS FOR SIMULATION OF 3D NOE-NOE SPECTRA

被引：7

作者：

DONNE, DG ^{[1
]}

GOZANSKY, EK ^{[1
]}

GORENSTEIN, DG ^{[1
]}

机构：

[1] PURDUE UNIV,DEPT CHEM,W LAFAYETTE,IN 47907

来源：

JOURNAL OF MAGNETIC RESONANCE SERIES B | 1995年 / 106卷 / 02期

关键词：

D O I：

10.1006/jmrb.1995.1026

中图分类号：

O64 [物理化学（理论化学）、化学物理学]; O56 [分子物理学、原子物理学];

学科分类号：

070203 ; 070304 ; 081704 ; 1406 ;

摘要：

An exact full matrix analysis of 2D NOESY spectroscopy has been extended to 3D homonuclear NOE-NOE spectroscopy and applied to the simulation of NOE-NOE spectra of the Dickerson dodecamer d(CGCGAATTCGCG)(2) and a tandem GA mismatched decamer deoxynucleotide duplex d(CCAAGATTGG)(2). The exact method has been compared with the approximation method based on Taylor expansions, It has been found that the approximations using one or two terms in the Taylor expansion series are generally inadequate for simulations of 3D NOE-NOE volumes and fail at very short mixing times, depending on the motional properties of the biomolecule in question. Specifically, the first-order approximation fails at tau(c) tau(m) greater than or equal to 1.8 x 10(-10) s(2) for both the dodecamer and the decamer if an RR-IS error in the volumes of <50% is desired. (C) 1995 Academic Press, Inc.

引用

页码：156 / 163

页数：8

共 29 条

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