Department of Chemistry and Biochemistry, Center for Theoretical Biological Physics and Howard Hughes Medical Institute, University of California–San Diego, La Jolla, California, United States of America, and Department of Pharmacology, University of California–San Diego, La Jolla, California, United States of America Professor Andrew McCammon
The simulation is initiated with kinesin and tubulin in random orientations and positions on the “initiation sphere,” where electrostatic energy contours are centrosymmetric. At large distances both proteins will undergo free diffusion leading to possible “escape.” At closer distances each protein will start to experience the electrostatic field of the other protein. Eventually, kinesin and tubulin will be close enough to favorably orient themselves with respect to their electrostatic fields. Note that in the simulations, both proteins are freely diffusing; here, for clarity, the camera tracks around the tubulin heterodimer.
(2014.09.29)