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Ligand diffusion on protein surface observed in molecular dynamics simulation

The specific mechanism of ligand binding reported, directly confirms a long debated classical work by Berg and Purcell (1977). This is important because it explains why drug molecules bind faster to target proteins (the cornerstone of drug design industries). This is the culmination of 7 years collaboration with Japanese co-authors, the leaders in high performance simulation of molecular dynamics. Unique, world-fastest, computers were necessary to obtain the results. The collaboration led to a large international grant (£355k G8 Research Councils initiative) and enabled a visit by Prof. Taiji (co-author) to Aston to develop further collaboration.