静电力诱导大分子构象变化的非线性弹性模型
A Nonlinear Elasticity Model of Macromolecular Conformational Change Induced by Electrostatic Forces
摘要：
本文提出了一个由隐式溶剂化模型产生的静电力引起的大分子构象变化（形变）的非线性弹性模型。在一个随分子弹性变形而变化的区域中分析了静电势的Poisson-Boltzmann方程，并建立了一个新的静电力连续模型，以保证非线性弹性方程的可解性.我们推导出四种类型的扰动对应的静电势场的静电力的估计，并建立一个平衡配置使用一个固定点的论点，假设的离子强度和电荷的变化，由于额外的分子引起的变形是足够小的存在。结果是有效的弹性模型与任意复杂的介电界面和空腔，并可以推广到大的弹性变形所造成的高离子强度，大的电荷，和强大的外部场通过使用延拓方法。
英文摘要：
In this paper we propose a nonlinear elasticity model of macromolecular conformational change (deformation) induced by electrostatic forces generated by an implicit solvation model. The Poisson-Boltzmann equation for the electrostatic potential is analyzed in a domain varying with the elastic deformation of molecules, and a new continuous model of the electrostatic forces is developed to ensure solvability of the nonlinear elasticity equations. We derive the estimates of electrostatic forces corresponding to four types of perturbations to an electrostatic potential field, and establish the existance of an equilibrium configuration using a fixed-point argument, under the assumption that the change in the ionic strength and charges due to the additional molecules causing the deformation are sufficiently small. The results are valid for elastic models with arbitrarily complex dielectric interfaces and cavities, and can be generalized to large elastic deformation caused by high ionic strength, large charges, and strong external fields by using continuation methods.
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