Figure 8

Effect of additional kinetic energy in first solvation shell of an enzyme. (a) Kinetic energy is transferred from the solvent to the protein residues, as indicated by increasing energy in the protein regions (up to 5 Å from protein surface, and between 5 Å and 8 Å from the surface) (b) Two otherwise non-productive regular trajectories (solid lines) become productive (broken lines) due to transfer of energy from the solvent to residues forming parts of the protein vibrations network. The corresponding trajectories are indicated by squares and circles [12]. Reprinted with permission from Agarwal et al., J. Am. Chem. Soc. (2005) 127, 15248–15256. Copyright (2005) American Chemical Society.