Duncan B S, Olson A J
Scripps Research Institute, La Jolla, California 92037.
Biopolymers. 1993 Feb;33(2):219-29. doi: 10.1002/bip.360330204.
The representation and characterization of molecular surfaces are important in many areas of molecular modeling. Parametric representations of protein molecular surfaces are a compact way to describe a surface, and are useful for the evaluation of surface properties such as the normal vector, principal curvatures, and principal curvature directions. Simplified representations of molecular surfaces are useful for efficient rendering and for the display of large-scale surface features. Several techniques for representing surfaces by expansions of spherical harmonic functions have been reported, but these techniques require that the radius function is single valued, that is, each ray from an origin inside the surface intersects the surface at one and only one point. A new technique is described that removes this limitation and can be used to compute surface shape properties.
分子表面的表示和特征描述在分子建模的许多领域都很重要。蛋白质分子表面的参数表示是描述表面的一种紧凑方式，对于评估表面性质（如法向量、主曲率和主曲率方向）很有用。分子表面的简化表示对于高效渲染和大规模表面特征的显示很有用。已经报道了几种通过球谐函数展开来表示表面的技术，但这些技术要求半径函数是单值的，即从表面内部的一个原点发出的每条射线与表面仅相交于一点。本文描述了一种新技术，该技术消除了这一限制，可用于计算表面形状属性。
