Computational Enzymology: Promises and Challenges

With the steady increase of computing power, it will soon become conceivable to decode the function of an enzyme strictly from its molecular structure. To realize this ambitious goal, progress has to be made on two fronts: (1) the realism of the molecular models used in the simulations and (2) the speed at which these models can be computed. The author discuss aspects of these two problems with work on zinc enzymes and on ammonium transport proteins.