by William C. Ray • The Battelle Center for Mathematical Medicine
The Research Institute at Nationwide Children's Hospital • Columbus, Ohio
MoFlow is a means for visualizing molecular conformation changes in a static, 2D image. MoFlow takes multiple "poses" of the molecule during the conformation change as input and generates a POVray output file. MoFlow provides intuitive clues to motion using Pathlines and translucent ribbons that naturally guide the eye. A manuscript more fully describing the process has been submitted.
Current methods for visualizing molecular motion rely on either overlaying multiple "stroboscopic" poses from a molecule's trajectory in a single image, or playing back a series of poses as an animation. Neither of these modalities are ideal for understanding and comparing molecular motions, because the first is orthogonal to most users' intuitive understanding of motion, while the second poses significant change-blindness issues for comparing different timepoints in the motion. MoFlow proposes an alternative Time-Lapse visual representation for molecular motion that is aligned with successful methods from the field of Computational Fluid Dynamics.
The image on the left (panel A) was created by taking several "poses" of the same molecule in different states of a conformational change. Each pose has a different color value (from red to purple), but the overlaid images do not provide adequate clues to allow the human brain to detect the actual path of motion. The MoFlow version (panel B) uses the same color scheme, but the use of pathlines and translucent ribbons more naturally guides the eye to "see" the path of motion.