MD SIMULATION OF ESR SPECTRA OF NITROXIDE SPIN LABELS

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。 NLSL是一种非线性最小二乘程序，用于基于微观有序但宏观无序（MOMD）模型拟合CW光谱，NLSL.SRLS是一种非线性最小二乘程序，用于基于缓慢松弛局部结构（SRLS）模型拟合多频CW光谱。收到Deniz Sezer先生的服务请求，要求从ACERT网站的NLSL和NLSL.SRSL程序生成ESR光谱。这些光谱进行了比较与那些从MD模拟的氮氧自旋标记。

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.