Chandrajit Bajaj

Protein Protein Interaction

 Introduction | Representation | Function | Dynamic structure | Hierarchical model | Protein docking | Simulations | Meshing | Visualization

4. Dynamic Molecules

We can combine molecular shapes generated from PDB data or X-Ray photos, and electrostatic field of molecules computed from PDB data, to build an animation system of molecules whose configuration varies dynamically over time. Configuration at each time step including orientations and positions is computed to produce animated molecules.

[ Dynamic Molecule Animation System ]

(a) CPK Model(b) Solvent Accessible Model
[ Molecular Surfaces ]

(a) CPK Model (b) Solvent Contacts (two solvents) Model
[ C60 Molecular Structure ]

(a) C60 (b) Nutrasweet
[ Data Structures ]

[1] C. Bajaj, V. Pascucci, R. Holt, A. Netravali.
Dynamic Maintenance and Visualization of Molecular Surfaces
Fourth issue in the special series of Discrete Applied Mathematics on Computational Molecular Biology ( pdf )