WATER SELF-DIFFUSION MODEL FOR PROTEIN-WATER NMR CROSS-RELAXATION
WATER SELF-DIFFUSION MODEL FOR PROTEIN-WATER NMR CROSS-RELAXATION
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DOI：
10.1016/0009-2614(94)01011-0
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发表时间：
1994-10-21
影响因子：
2.8
通讯作者：
WRIGHT, PE
中科院分区：
文献类型：
--
作者：
BRUSCHWEILER, R;WRIGHT, PE
分析运动模型的解释蛋白质质子和水的质子之间的NMR交叉弛豫，治疗散装水作为一个自扩散连续。使用分子间偶极弛豫理论，标度参数，和数值计算，蛋白质质子和第一水化壳之间的交叉弛豫速率常数的距离依赖性进行了讨论，平面和球形表面的几何形状。结果发现，NOESY和ROESY速率常数之间的差异效应强烈依赖于几何因素，并不直接反映单个水分子在蛋白质表面上的停留时间。限制水扩散到一个粗糙的晶格导致定性相同的NMR弛豫行为，但X射线晶体学将显示良好有序的水结构，说明了这两种技术对蛋白质水合作用的互补观点。
Analytical motional models are described for the interpretation of NMR cross relaxation between protein protons and water protons, treating bulk water as a self-diffusing continuum. Using intermolecular dipolar relaxation theory, scaling arguments, and numerical calculations, the distance dependence of the cross-relaxation rate constant between the protein proton and the first hydration shell is discussed for planar and spherical surface geometries. It is found that differential effects between NOESY and ROESY rate constants depend strongly on geometrical factors and do not directly reflect residence times of individual water molecules on the protein surface. Restriction of water diffusion to a coarse lattice leads qualitatively to the same NMR relaxation behavior, but X-ray crystallography would display well-ordered water structure, illustrating the complementary views of the two techniques on protein hydration.