Analytical Polarizable Continuum Model for Wavelets on NURBS Patches  

作　　者：Maharavo Randrianarivony 

机构地区：[1]Pappelweg 7, Zimmer 21, Sankt Augustin, Germany

出　　处：《Applied Mathematics》2017年第8期1045-1073,共29页应用数学（英文）

摘　　要：This article concerns the application of wavelet techniques on molecular surfaces constituted of four-sided patches. The Polarizable Continuum Model, which is governed by the Poisson-Boltzmann equation, is treated by means of boundary integral equations. The media inside and outside the molecular surface consist respectively of the solute and the solvent. For a given electrically charged molecule, the principal unknown is the electrostatic solvation energy when the permittivity is specified. The wavelet basis functions are constructed on the unit square which are subsequently mapped onto the patches that are assumed to be isotropically shaped and to admit similar surface areas. The initial transmission problem is recast as an integral equation in term of both the single and the double layers. Domain decomposition preconditioner serves as acceleration of the linear solver of the single layer which is badly conditioned.This article concerns the application of wavelet techniques on molecular surfaces constituted of four-sided patches. The Polarizable Continuum Model, which is governed by the Poisson-Boltzmann equation, is treated by means of boundary integral equations. The media inside and outside the molecular surface consist respectively of the solute and the solvent. For a given electrically charged molecule, the principal unknown is the electrostatic solvation energy when the permittivity is specified. The wavelet basis functions are constructed on the unit square which are subsequently mapped onto the patches that are assumed to be isotropically shaped and to admit similar surface areas. The initial transmission problem is recast as an integral equation in term of both the single and the double layers. Domain decomposition preconditioner serves as acceleration of the linear solver of the single layer which is badly conditioned.

关 键 词：Polarizable CONTINUUM Model Wavelet POISSON-BOLTZMANN Patch Electrostatic SOLVATION Energy 

分 类 号：O6[理学—化学]