MD SIMULATION OF ESR SPECTRA OF NITROXIDE SPIN LABELS

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。 NLSL是基于微观有序但宏观无序(MOMD)模型的用于拟合连续波谱的非线性最小二乘程序，而NLSL是用于基于慢弛豫局部结构(SRLS)模型来拟合多频率连续波谱的非线性最小二乘程序。从Acert网站收到了Deniz Sezer先生的服务请求，以从NLSL和NLSL.SRSL程序生成ESR谱。将这些光谱与氮氧化物自旋标记物的分子动力学模拟结果进行了比较。

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. NLSL is a non linear least squares program for fitting CW spectra based on microscopically order but macroscopically disorder (MOMD) model, and NLSL.SRLS is a non linear least squares program for fitting multi-frequency CW spectra based on slowly relaxing local structure (SRLS) model A service request was received from Mr. Deniz Sezer to generate ESR spectra from the NLSL and NLSL.SRSL programs from ACERT website. These spectra were compared with those from MD simulations of nitroxide spin labels.