베타-콤플렉스기반의 부피분할에 의한 분자곡면의 부피계산

Abstract

The volume of a molecule is a fundamental physicochemical property to understand the structure, function and interaction of molecules. Therefore, it is important to measure the volume exactly. In this paper, we present the exact calculation for the volume of a molecular surface as one of well-known geometric representations for a molecule which envelops a solvent-excluded volume of a molecule. The volume is calculated by the decomposition of the volume into volume primitives based on β-complex. For molecules, it takes O(n) time-complexity in the worst case where n is the number of simplexes of β-complex.