베타 콤플렉스를 사용한 분자곡면의 부피계산

Abstract

Molecular surface of a protein is one of the most important geometric structures of the protein. Given a molecular surface, various molecular properties such as the area, volume, and density of a protein can be defined. Especially, the volume among the molecular properties is one of the fundamental properties for studying protein docking and folding. This paper presents an efficient and precise algorithm to compute the volume bounded by the molecular surface. It is based on β-complex which is an efficient data structure reflected the size difference among atoms of the protein in Euclidean metric.