Solid modeling for iso-value potential surface of bio-molecules

Abstract

A method to visualize iso-value surfaces of bio-molecular properties using 3-D solid models is proposed. The marching cube algorithm is improved to construct a 3-D solid model for this purpose. A program that generates iso-value surfaces of molecular properties such as non-bond interaction energy is developed. Boolean operation on solid models is efficient to analyze shapes of active sites of bio-molecules. For example a fundamental study of molecular design for Trypsin - Trypsin inhibitor complex is demonstrated. This method allows more comprehensive analysis of bio-molecular structure.