Diffusion coefficients for segmentally flexible macromolecules: General formalism and application to rotational behavior of a body with two segments
Diffusion coefficients for segmentally flexible macromolecules: General formalism and application to rotational behavior of a body with two segments
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分段柔性大分子的扩散系数：一般形式主义及其在两段体旋转行为中的应用
DOI：
10.1063/1.440595
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发表时间：
1980
影响因子：
4.4
通讯作者：
V. J. Koester
中科院分区：
文献类型：
--
作者：
W. Wegener;R. Dowben;V. J. Koester
提出了一种计算具有链段柔性的大分子扩散系数的方法。由不同大小和形状的几个片段组成的大分子可以被处理，包括具有任意类型的柔性连接和多个分支的组件。摩擦阻力张量R和扩散张量D在广义坐标系中的所有自由度的评估，并建立其一般性质。当忽略段间的水动力相互作用时，得到了R的简化近似表达式。我们应用这个近似表达式来评估由两个圆柱对称段组成的物体的旋转行为，这两个圆柱对称段通过无摩擦万向节在其端点处灵活地连接。的大小和形状差异的两个部分后，每个部分的主旋转扩散系数的效果。两个部分的旋转之间的相关系数被用来评估…
We present a formalism to calculate diffusion coefficients for macromolecules with segmental flexibility. Macromolecules composed of several segments of different size and shape can be treated including assemblies with arbitrary types of flexible attachments and multiple branching. The frictional resistance tensor R and the diffusion tensor D are evaluated in generalized coordinates involving all degrees of freedom, and their general properties are established. A simplified approximate expression for R is obtained when hydrodynamic interactions between segments are omitted. We apply this approximate expression to evaluate the rotational behavior of a body composed of two cylindrically symmetric segments flexibly attached at their endpoints by a frictionless universal joint. The effect of size and shape differences of the two segments upon the principal rotational diffusion coefficients of each segment is established. Coefficients governing correlations between rotations of both segments are used to evalua...