Lisy V, Zatovsky A V
Department of Biophysics, P.J. Safarik University, Kosice, Slovakia.
J Biomol Struct Dyn. 1998 Oct;16(2):477-85. doi: 10.1080/07391102.1998.10508262.
The spectra of Rayleigh scattering of Mössbauer radiation (RSMR) and Mössbauer absorption by globular macromolecules are calculated. The dependence of the spectra parameters on hydration is modeled with the account for thermal low-frequency vibrations of the particles constituting the globule. Deformational motions of the macromolecule fragments leading to deviations from its equilibrium spherical shape are considered introducing collective dynamical variables governed by Langevin equations with random sources of external forces. The macromolecule is modeled by a double-layered sphere: a rigid (elastic) core is surrounded by a porous hydration shell filled with fluid. The dynamical properties of the bound water inside the shell are described by the Debye-Brinkman equations. The degree of hydration is introduced by means of a combination of the mass coefficients of the porous shell with fluid and the mass coefficients in the limiting cases when the flow inside the shell is "frozen" and in the case of free flow. The hydration-dependent Lamb-Mössbauer factor and the elastic fraction of the RSMR are calculated and compared with experimental data from the literature.
计算了穆斯堡尔辐射的瑞利散射（RSMR）光谱和球状大分子的穆斯堡尔吸收光谱。考虑到构成球状体的粒子的热低频振动，对光谱参数随水合作用的依赖性进行了建模。通过引入由具有随机外力源的朗之万方程控制的集体动力学变量，考虑了导致大分子偏离其平衡球形形状的大分子片段的变形运动。大分子由双层球体建模：刚性（弹性）核心被充满流体的多孔水合壳包围。壳内结合水的动力学性质由德拜 - 布林克曼方程描述。通过多孔壳与流体的质量系数以及壳内流动“冻结”的极限情况和自由流动情况下的质量系数的组合来引入水合程度。计算了与水合作用相关的兰姆 - 穆斯堡尔因子和RSMR的弹性分数，并与文献中的实验数据进行了比较。
