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Wavelet BEM on molecular surfaces: parametrization and implementation

机译:分子表面的小波边界元方法:参数化和实现

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The present paper is dedicated to the rapid solution of boundary integral equations arising from solvation continuum models. We apply a fully discrete wavelet Galerkin scheme for the computation of the apparent surface charge on van der Waals or solvent accessible surfaces. The molecular surface is described in parametric form as a set of four-sided spherical patches. Each patch is exactly represented as rational Bézier surface. Numerical results are reported to illustrate the approach. [PUBLICATION ABSTRACT]
机译:本文致力于溶剂化连续体模型引起的边界积分方程的快速求解。我们应用完全离散的小波Galerkin方案来计算范德华或溶剂可及表面上的表观表面电荷。分子表面以参数形式描述为一组四面球形贴片。每个面片均精确表示为有理Bézier曲面。报告了数值结果以说明该方法。 [出版物摘要]

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