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A Nonlinear Elasticity Model of Macromolecular Conformational Change Induced by Electrostatic Forces

机译:静电力引起的高分子构象变化的非线性弹性模型

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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.
机译:在本文中,我们提出了由隐式溶剂化模型产生的静电力引起的大分子构象变化(变形)的非线性弹性模型。在一个随分子的弹性变形而变化的域中分析了静电势的泊松-玻尔兹曼方程,并开发了一种新的静电力连续模型以确保非线性弹性方程的可解性。我们推导与静电势场的四种类型的扰动相对应的静电力的估计值,并假设离子强度和电荷由于附加离子的变化而变化,并使用定点参数建立平衡构型的存在。引起变形的分子足够小。该结果对于具有任意复杂介电界面和空腔的弹性模型是有效的,并且可以通过使用连续方法将其推广到由高离子强度,大电荷和强外部场导致的大弹性变形。

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