Calculating Slow Motional Magnetic Resonance Spectra
Calculating Slow Motional Magnetic Resonance Spectra
复制标题
计算慢动作磁共振波谱
DOI：
10.1007/978-1-4613-0743-3_1
复制
发表时间：
1989
影响因子：
2.7
通讯作者：
J. Freed
中科院分区：
文献类型：
--
作者：
David J. Schneider;J. Freed
在《自旋标记：理论与应用》的第一卷中，我们中的一位（J.H.F.）其中提出了解释慢运动区自旋标记ESR谱的详细理论（Freed，1976）。该评论的具体重点是对氮氧自旋标记光谱的解释，并包含许多这样的例子。在随后的13年里，出现了一些重要的事态发展。首先，也是最重要的是开发和实现了专门针对这些类型问题的解决方案而定制的强大的计算算法（摩罗和弗里德，1981年;瓦萨瓦达等人，1987年）。这些算法的使用往往会导致超过一个数量级的减少，在计算机时间的计算任何给定的频谱，以及在计算机内存需求的显着减少。伴随着计算方法的这些改进，计算机硬件的能力和可用性发生了革命。总的来说，这些硬件和软件的改进使得在小型实验室计算机上快速方便地进行光谱计算成为可能，而这些计算机以前需要大型主机计算机的资源。可用计算能力的提高也使得将更复杂的分子结构和动力学模型纳入线形计算程序成为可能。
In the first volume of Spin Labeling: Theory and Applicationsa chapter was written by one of us (J.H.F.) in which a detailed theory for the interpretation of ESR spectra of spin labels in the slow motional regime (Freed, 1976) was presented. The specific emphasis of that review was on the interpretation of nitroxide spin label spectra and contained many such examples. In the ensuing 13 years, there have been a number of important developments. First and foremost has been the development and implementation of powerful computational algorithms that have been specifically tailored for the solution of these types of problems (Moro and Freed, 1981; Vasavada et al., 1987). The use of these algorithms often leads to more than an order-of-magnitude reduction in computer time for the calculation of any given spectrum as well as a dramatic reduction in computer memory requirements. Concomitant with these improvements in computational methodology has been the revolution in the power and availability of computer hardware. Taken together, these improvements in hardware and software have made it possible to quickly and conveniently perform spectral calculations on small laboratory computers which formerly required the resources of a large mainframe computer. The increase in the available computing power has also made it feasible to incorporate more sophisticated models of molecular structure and dynamics into the line-shape calculation programs.