Zauhar R J
Department of Molecular and Cell Biology, Pennsylvania State University, University Park 16802, USA.
J Comput Aided Mol Des. 1995 Apr;9(2):149-59. doi: 10.1007/BF00124405.
An algorithm is presented for generating a representation of the solvent-accessible molecular surface as a smooth triangulated manifold. The algorithm, called SMART (SMooth moleculAR surface Triangulator), divides the contact and reentrant portions of the solvent-accessible molecular surface into curvilinear three-sided elements. In contrast to the author's earlier implementation of this general approach [Zauhar, R.J. and Morgan, R.S., J. Comput. Chem., 11 (1990) 603], the SMART algorithm defines elements directly on the appropriate geometric surface types (rather than using interpolation over cubic elements), and has special features to handle highly distorted regions which often appear in deep crevices and internal cavities. While the method is designed for use with boundary element techniques in continuum electrostatics, it can also be applied to the accurate computation of molecular surface areas and volumes, and the generation of shaded surfaces for display with interactive computer graphics.
本文提出了一种算法，用于生成溶剂可及分子表面的光滑三角剖分流形表示。该算法称为SMART（光滑分子表面三角剖分器），它将溶剂可及分子表面的接触部分和凹入部分划分为曲线三边单元。与作者早期对这种通用方法的实现[Zauhar, R.J. 和 Morgan, R.S., J. Comput. Chem., 11 (1990) 603]不同，SMART算法直接在适当的几何表面类型上定义单元（而不是在立方单元上使用插值），并且具有处理经常出现在深裂缝和内部空洞中的高度扭曲区域的特殊功能。虽然该方法设计用于连续静电学中的边界元技术，但它也可应用于分子表面积和体积的精确计算，以及生成用于交互式计算机图形显示的阴影表面。
