WANG Li, WAN Huagen, PENG Qunsheng. Visualization of Protein Interaction Fields Based on Molecular Mechanics[J]. Journal of Image and Graphics, 2010, 15(3): 530. DOI: 10.11834/jig.20100327.
Visualization of Protein Interaction Fields Based on Molecular Mechanics
Molecular interaction field (MIF) is an important tool used in the research of molecular structure and function and has become a conventional method in drug design and molecular docking. Yet it is difficult to visualize and analyze molecular interactions with existing graphical representations of proteins such as VDW
molecular surface and CPK due to three dimensional nature of protein interaction distribution. A novel method for volumetrically visualizing and analyzing the MIF of a protein of known structure is proposed. Beginning from a proteins molecular structure
we compute an MIF after performing a molecular dynamics simulation on the protein and then visualize the MIF volume. A two-pass method for designing transfer functions is proposed specifically for producing informative images that reveal the MIF volume features. The volume rendering results are used to analyze HIV-1 protease with biologically meaningful result being derived.