Identification and Marking of Molecular Surface Feature Regions Based on Spherical Mapping

Most of molecular interactions often occur in feature regions of molecular surfaces such as convex regions, cavities or pockets. In this paper we propose a method to identify these feature regions by expanding the molecular surface to its surrounding spherical surface, that is, a 1-1 mapping is established between them. According to the expansion distance, feature regions can be determined to be concave or convex and marked with different colors on the spherical surface. The method brings convenience to features comparison and analysis between different molecular surfaces. The experimental results show that this method works well on identifying the concave and convex regions of molecular surfaces.