Outline

• Models & Problems

  • key-lock, induced fit, pre-existing equilibrium, time scale

• the Flexibility Dimension – Methods

  • complexes, MD simulations, cross-docking, quality measure

• Recognition Conformations – Results

  • complementarities, to bound or not to bound

• Free and Bound Ensembles – Results II

  • flexibility and entropy

• a Unified Model

  • transition states, funnels, golf, and nozzles