CHEMICAL EXCHANGE BETWEEN CONFORMERS

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。 动态交换被引入到缓慢松弛局部结构(SRLS)模型的软件中。这种新的动态过程允许氮氧化物自旋标签在两个或更多个位置之间交换位置，在这些位置上，自旋标签经历不同的旋转速度和顺序。这个项目的动机是我们最近对T4溶菌酶动力学的多频率研究，其中我们清楚地区分了氮氧化物系链的两个不同的构象。然而，我们之前仅限于认为交易所在ESR时间尺度上是静态的。在这一假设下，发现必须采用不同的总体来在不同的频率上实现可接受的频谱拟合。我们认为，这是由于ESR在不同频率下的有效时间尺度不同所致。我们的新软件将使我们能够澄清这些问题，并获得构象交换率。

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. Dynamic exchange is being incorporated into the software for the Slowly Relaxing Local Structure (SRLS) model. This new dynamic process allows the nitroxide spin label to exchange positions between two or more sites where the spin label experiences different rotational rates and orderings. This project is motivated by our recent multifrequency study of T4 lysozyme dynamics where we have clearly differentiated two distinct conformers of the nitroxide tether. However, we previously were limited to considering the exchange to be static on the ESR time scale. Under this assumption it was found that different populations have to be employed to achieve acceptable spectral fits at different frequencies. We believe that this is a result of the different effective timescales of ESR at the different frequencies. Our new software will enable us to clarify these matters, and to obtain rates of conformational exchange.