TR&D1: Experimental design in solution NMR spectroscopy

TR&D 1 -溶液NMR光谱实验设计 总结 核磁共振波谱法研究大分子动力学中心的一项主要工作 (CoMD/NMR）将利用和扩展溶液NMR方法的巨大进步， 表征了过去25年来发生的大分子构象动力学。 TR&D1有三个主要焦点：（i）快速（ps-ns）内部动力学和整体的自旋弛豫 旋转扩散，（ii）µs-ms内部动力学和相互作用动力学的化学交换，以及 (iii)残余偶极耦合常数、标量耦合常数和化学位移， 在快于1/Δω的时间尺度上对构象分布进行平均，其中Δω是变化 在给定的参数之间的构象。所有三个实验和分析方法 将重点开发真正具有挑战性的蛋白质和核酸的应用领域 具有复杂动力学和大分子量的靶点， 项目该TR&D将与CoMD/NMR的其他三个TR&D组件紧密结合， 通过与TR&D2中的弛豫测定法和TR&D3中的固态NMR的协同应用， 与TR&D4中的软件开发紧密集成。

TR&D 1 - Experimental design in solution NMR spectroscopy Summary A major effort of the Center on Macromolecular Dynamics by NMR Spectroscopy (CoMD/NMR) will capitalize on and extend the dramatic advances in solution NMR methods for characterizing macromolecular conformational dynamics that have occurred over the past 25 years. TR&D1 has three major foci: (i) spin relaxation for fast (ps-ns) internal dynamics and overall rotational diffusion, (ii) chemical exchange for µs-ms internal dynamics and interaction kinetics, and (iii) residual dipolar coupling constants, scalar coupling constants, and chemical shifts that report averaging over conformational distributions on time scales faster than 1/Δω, where Δω is the variation in the given parameter between conformations. Experimental and analytical methods in all three areas will be developed with a focus on application to the really challenging protein and nucleic acid targets with complex dynamics and large molecular masses represented by the Driving Biomedical Projects. This TR&D will be strongly integrated to the other three TR&D components of CoMD/NMR, through synergistic applications with relaxometry in TR&D2 and solid-state NMR in TR&D3 as well as through tight integration with software development in TR&D4.