Feature Analysis and Visualization of 3D Scalar Field with the Applications to the Macromolecule

This paper introduces the primary attempts on the modeling, analysis and visualization of the 3D macromolecular scalar field. According to the quantum chemical theory, one protein molecular structure is transformed into a regularly sampled 3D scalar field, in which each node records the combined effect of different actions in protease. By applying the first order and the second order local differential operators on individual node, a set of critical points which potentially depicts the active region of protein molecule are found. Also the paper gives some results after computing a sequence of molecular potential energy in the data field and interactively exploring the potential "tunnel" region exhibiting biological sense. In addition, the point-based, surface and volume rendering techniques are exploited to find the macro-structure inside the data field. With all these techniques, the escape route of water molecules hidden in the HIV-1 protease is successfully detected, which is in accordance with the experimental results.