论文标题
Poisson-Boltzmann方程的界面解决方案的丰富梯度回收
Enriched Gradient Recovery for Interface Solutions of the Poisson-Boltzmann Equation
论文作者
论文摘要
对于分子表面上的静电电位和梯度的准确计算对于溶剂中生物分子的大规模变形的连续性和杂化模型非常需要。在本文中，提出了一种新的数值方法，以从泊松玻尔兹曼方程的数值解中计算出介电界面上的这些数量。我们的方法以最小平方的方式在多项式基础上重建了一个潜在的领域，后者是在重建位置附近的电荷引起的库仑电势的特征。这种富集类似于在广义诞生方法中静电电位分解为单数库仑成分和常规反应场。数值实验表明，与经典的恢复技术相比，富集恢复在分子表面上产生的巨大和稳定的潜在梯度。
Accurate calculation of electrostatic potential and gradient on the molecular surface is highly desirable for the continuum and hybrid modeling of large scale deformation of biomolecules in solvent. In this article a new numerical method is proposed to calculate these quantities on the dielectric interface from the numerical solutions of the Poisson-Boltzmann equation. Our method reconstructs a potential field locally in the least square sense on the polynomial basis enriched with Green's functions, the latter characterize the Coulomb potential induced by charges near the position of reconstruction. This enrichment resembles the decomposition of electrostatic potential into singular Coulomb component and the regular reaction field in the Generalized Born methods. Numerical experiments demonstrate that the enrichment recovery produces drastically more accurate and stable potential gradients on molecular surfaces compared to classical recovery techniques.
