Figure 5:

Examples of distal contributions to enzyme catalysis from computational analyses. (a-b) ATP hydrolysis in two models of the myosin motor domain may differ by ~9 kcal/mol in activation free energy although the nucleotide binding site residues have almost comparable average configurations;¹⁰⁶ (c-d) A de novo designed enzyme for Kemp elimination and its more efficient variant following directed evolution feature rather different collective motions;¹⁷³ the latter also features a negative activation heat capacity.¹⁷⁴ Panels c-d have been provided by Drs. A. Bunzel and A. Mulholland.