NEW METHODS OF SIMULATING AND FITTING DQC AND DEER DATA

这个子项目是许多研究子项目中利用 资源由NIH/NCRR资助的中心拨款提供。子项目和 调查员(PI)可能从NIH的另一个来源获得了主要资金， 并因此可以在其他清晰的条目中表示。列出的机构是 该中心不一定是调查人员的机构。 我们与Sushil Misra博士合作开发了一个用于严格模拟DQC的程序，该程序通过MPI成功地并行化，该软件现在可以计算6脉冲DQC脉冲序列的一维和二维DQC。独立地，我们一直在寻求其他有效模拟偶极信号的方法，以及根据几年来正在开发的方法来拟合偶极实验的数据。这些程序是用Fortran 90以模块化形式编写的，并进行了部分调试。主程序是严格的，用来模拟14N和15N氮氧化物任意组合的各种脉冲偶极实验的结果。其他的是基于包含不同近似级别的闭合形式的表达式，并且针对效率而量身定做，使得在多个参数(即距离、方向等)上进行偶极信号平均是可行的。最终目标是编写一套完整的模块和库来模拟来自多脉冲序列的各种信号，在系统的最多2个自旋和可能更多的开发阶段。

This subproject is one of many research subprojects utilizing the resources provided by a Center grant funded by NIH/NCRR. The subproject and investigator (PI) may have received primary funding from another NIH source, and thus could be represented in other CRISP entries. The institution listed is for the Center, which is not necessarily the institution for the investigator. In collaboration with Dr. Sushil Misra we created a program for rigorous simulation of DQC, which was successfully parallelized by means of MPI and this software now computes 1D and 2D-DQC for 6-pulse DQC pulse sequences. Independently, we have been pursuing other approaches for efficient simulation of dipolar signals as well as fitting the data from dipolar experiments, based on approaches under development for several years. The programs were written in modular form using FORTRAN90 and partially debugged. The main program is rigorous, written to simulate the outcome of a variety of pulsed dipolar experiments for both 14N and 15N nitroxides in any combination. The others are based on closed-form expressions encompassing different levels of approximation and are tailored for efficiency, making feasible dipolar signal averaging over multiple parameters, i.e. distances, orientation, etc. The ultimate goal is to write a complete suite of modules and libraries to simulate a variety of signals from multi-pulse sequences in systems of up to 2 spins and possibly more at a later stage of development.