Monte Carlo Simulation of DNMR spectra of coupled spin systems

被引：7
作者：
Szalay, Zsofia [1 ]
Rohonczy, Janos [1 ]
机构：
[1] Eotvos Lorand Univ, Inst Chem, Dept Inorgan Chem, H-1518 Budapest, Hungary
来源：
JOURNAL OF MAGNETIC RESONANCE | 2008年 / 191卷 / 01期
关键词：
DNMR; dynamic NMR; spectrum simulation; Monte Carlo method; lineshape analysis;
D O I：
10.1016/j.jmr.2007.12.002
中图分类号：
Q5 [生物化学];
学科分类号：
071010 ; 081704 ;
摘要：
A new program MC-DNMR is presented for the simulation of dynamic nuclear magnetic resonance spectra. The algorithm is a Monte Carlo type method based on the extension of single spin vector model to coupled spin systems. This extension is explained in detail and the theory is justified by examples. The main advantage of this program is the significantly smaller sizes of matrices than that in programs based on density matrix theory. So spectra of systems can be simulated that was impossible previously. (C) 2007 Elsevier Inc. All rights reserved.
引用
收藏
页码：56 / 65
页数：10
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