DYNAMOF: a program for the dynamics analysis of relaxation data obtained at multiple magnetic fields

被引：7

作者：

Barthe, P ^{[1
]}

Ropars, V ^{[1
]}

Roumestand, C ^{[1
]}

机构：

[1] Fac Pharm Montpellier, Ctr Biochim & Struct, CNRS,UMR 5048, INSERM,U554,UMI, F-34093 Montpellier 05, France

来源：

COMPTES RENDUS CHIMIE | 2006年 / 9卷 / 3-4期

关键词：

heteronclear relaxation; dynamics analysis; Lipari-Szabo model; MATLAB;

D O I：

10.1016/j.crci.2005.06.023

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

This manuscript describes a MATLAB program devoted to the analysis of relaxation data obtained at different values of magnetic induction B, Using Reduced Spectral Density Mapping (based on the High-Frequency Approximation), J(0), J(omega(x)) and < J(omega(H)) > are calculated from heteronuclear (N-15 ou C-13) R-1, R-2 relaxation rates and heteronuclear NOE ratio values. In order to obtain the motion parameters (correlation times and order parameters), spectral densities are then fitted with the different variants of the Lipari-Szabo model. Then, the choice of the right model can be chosen through a statistical analysis (chi(2), F-test). As an application, the dynamics analysis of the N-15 relaxation data obtained at 9.4, 11.75 and 14.1 Tesla (corresponding to proton frequencies of 400, 500 and 600 MHz) on the protein P13(MTCP1) is given.

引用

页码：503 / 513

页数：11

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