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: 8363986
• 负责人: PETER P BORBAT
• 金额: $ 0.21万
• 依托单位: CORNELL UNIVERSITY
• 依托单位国家: 美国
• 财政年份: 2011
• 资助国家: 美国
• 起止时间: 2011-09-01 至 2012-08-31
• 项目状态: 已结题
• 来源: https://reporter.nih.gov/project-details/8363986
• 关键词: Collaborations; Computer software; Data; Deer; Development; Funding; Goals; Grant; Libraries; Methods; National Center for Research Resources; Outcome; Physiologic pulse; Principal Investigator; Research; Research Infrastructure; Resources; Signal Transduction; Simulate; Source; Staging; System; Technology; United States National Institutes of Health; Writing; base; cost; programs; research study; simulation

This subproject is one of many research subprojects utilizing the resources provided by a Center grant funded by NIH/NCRR. Primary support for the subproject and the subproject's principal investigator may have been provided by other sources, including other NIH sources. The Total Cost listed for the subproject likely represents the estimated amount of Center infrastructure utilized by the subproject, not direct funding provided by the NCRR grant to the subproject or subproject staff. 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.

这个子项目是利用资源的许多研究子项目之一。 由NIH/NCRR资助的中心拨款提供。对子项目的主要支持 子项目的首席调查员可能是由其他来源提供的， 包括美国国立卫生研究院的其他来源。为子项目列出的总成本可能 表示该子项目使用的中心基础设施的估计数量， 不是由NCRR赠款提供给次级项目或次级项目工作人员的直接资金。 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。