A nonlinear elasticity model of macromolecular conformational change induced by electrostatic forces

DOI10.1016/J.JMAA.2007.07.084zbMATH Open1128.74013arXiv1001.1371OpenAlexW2021401383WikidataQ36712629 ScholiaQ36712629MaRDI QIDQ2467755FDOQ2467755

Yanyan Li

Publication date: 28 January 2008

Published in: Journal of Mathematical Analysis and Applications (Search for Journal in Brave)

Abstract: 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.

Full work available at URL: https://arxiv.org/abs/1001.1371

zbMATH Keywords

existencePoisson-Boltzmann equationfixed-point argument

Mathematics Subject Classification ID

Nonlinear elasticity (74B20) Electromagnetic effects in solid mechanics (74F15) Regularity of solutions of equilibrium problems in solid mechanics (74G40)

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Cited In (6)

• New solution decomposition and minimization schemes for Poisson-Boltzmann equation in calculation of biomolecular electrostatics
• A new analysis of electrostatic free energy minimization and Poisson-Boltzmann equation for protein in ionic solvent
• Enriched gradient recovery for interface solutions of the Poisson-Boltzmann equation
• SDPBS web server for calculation of electrostatics of ionic solvated biomolecules
• Differential geometry based multiscale models
• Geometric and electrostatic modeling using molecular rigidity functions

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