Calculation of NMR relaxation, covolume, and scattering related properties of bead models using the SOLPRO computer program
Calculation of NMR relaxation, covolume, and scattering related properties of bead models using the SOLPRO computer program
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DOI：
10.1007/s002490050191
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发表时间：
1999-01-01
影响因子：
2
通讯作者：
Carrasco, B
中科院分区：
文献类型：
--
作者：
de la Torre, JG;Harding, SE;Carrasco, B
大分子和生物颗粒的流体动力学性质，由珠模型表示，可以使用在计算机例程HYDRO中实现的方法来计算。最近，一个新的计算机程序，SOLPRO，已经提出了各种溶解性能的计算。这些包括（1）与旋转扩散相关的时间依赖性电光和光谱性质，（2）非动态性质，如散射曲线，以及（3）无量纲量，其以取决于大分子形状而不是其大小的形式组合联合收割机两种或更多种溶液性质。在目前的工作中，我们描述了包括更多的这些类型的属性在一个新版本的SOLPRO。特别地，我们描述了在核磁共振（NMR）弛豫率的计算。对于偶极耦合，给定偶极的方向，程序计算谱密度的值，从中可以获得NMR弛豫时间。我们还考虑散射相关的属性，即珠模型的距离分布，这是直接相关的散射强度的角度依赖性，和粒子的最长距离。我们已经设计并编程了一个程序来计算的珠模型，相关的第二维里系数，并在一般情况下，溶液性质的浓度依赖性的covolume。各种形状相关的无量纲量涉及的covolume计算。在本文中，我们还讨论了一些方面，即珠重叠和水合作用，这是没有明确包括在SOLPRO中，但应该由用户考虑。
The hydrodynamic properties of macromolecules and bioparticles, represented by bead models, can be calculated using methods implemented in the computer routine HYDRO. Recently, a new computer routine, SOLPRO, has been presented for the calculation of various SOLution PROperties. These include (1) time-dependent electro-optic and spectroscopic properties related to rotational diffusion, (2) non-dynamic properties like scattering curves, and (3) dimensionless quantities that combine two or more solution properties in a form which depends on the shape of the macromolecule but not on its size. In the present work we describe the inclusion of more of those types of properties in a new version of SOLPRO. Particularly, we describe the calculation of relaxation rates in nuclear magnetic resonance (NMR). For dipolar coupling, given the direction of the dipole the program calculates values of the spectral density, from which the NMR relaxation times can be obtained. We also consider scattering-related properties, namely the distribution of distances for the bead model, which is directly related to the angular dependence of scattered intensity, and the particle's longest distance. We have devised and programmed a procedure to calculate the covolume of the bead model, related to the second virial coefficient and, in general, to the concentration dependence of solution properties. Various shape-dependent dimensionless quantities involving the covolume are calculated. In this paper we also discuss some aspects, namely bead overlapping and hydration, that are not explicitely included in SOLPRO, but should be considered by the user.