NEW METHODS OF SIMULATING AND FITTING DQC AND DEER DATA

模拟和拟合 DQC 和鹿数据的新方法

• 批准号: 8172131
• 负责人: PETER P BORBAT
• 金额: $ 0.46万
• 依托单位: CORNELL UNIVERSITY
• 依托单位国家: 美国
• 财政年份: 2010
• 资助国家: 美国
• 起止时间: 2010-09-01 至 2011-08-31
• 项目状态: 已结题
• 来源: https://reporter.nih.gov/project-details/8172131
• 关键词: Collaborations; Computer Retrieval of Information on Scientific Projects Database; Computer software; Data; Deer; Development; Funding; Goals; Grant; Institution; Libraries; Methods; Outcome; Physiologic pulse; Research; Research Personnel; Resources; Signal Transduction; Simulate; Source; Staging; System; United States National Institutes of Health; Writing; base; programs; research study; simulation

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.

这个子项目是许多研究子项目中的一个 由NIH/NCRR资助的中心赠款提供的资源。子项目和 研究者（PI）可能从另一个NIH来源获得了主要资金， 因此可以在其他CRISP条目中表示。所列机构为 研究中心，而研究中心不一定是研究者所在的机构。 与Sushil Misra博士合作，我们创建了一个严格模拟DQC的程序，该程序通过MPI成功并行化，该软件现在可以计算6脉冲DQC脉冲序列的1D和2D-DQC。独立地，我们一直在寻求其他方法来有效地模拟偶极信号，以及拟合偶极实验的数据，基于几年来正在开发的方法。 程序用FORTRAN 90语言以模块化形式编写，并进行了部分调试。主程序是严格的，写来模拟各种脉冲偶极实验的结果为14 N和15 N氮氧化物的任何组合。其他的是基于封闭形式的表达式，包括不同程度的近似和定制的效率，使可行的偶极信号平均在多个参数，即距离，方向等的最终目标是写一套完整的模块和库，以模拟各种信号从多脉冲序列的系统多达2个自旋，并可能在以后的发展阶段。