Figure 2.

Active Site Pressurisation methodology. (a) The first particle in the cast is centred in a binding site and activated (red). The surrounding latent particles (blue) are arranged on a cubic grid and are held in fixed space; (b) A simulation of normal protein movement is performed over a short time period. The forces acting on latent particles adjacent to the activated central grid particle are accumulated. The latent particle experiencing the lowest force is activated and becomes part of the cast; (c) The simulation is restarted and the process is repeated; (d) Over a number of iterations the grid particles in the catalytic site expand in a direction that exploits the greatest flexibility in the protein structure and creates an optimal cast.