Atomistic simulations of competition between substrates binding to an enzyme

Abstract

Although the idea that electrostatic potentials generated by enzymes can guide substrates to active sites is well established, it is not always apppreciated that the same potentials can also promote the binding of molecules other than the intneded substrate, with the result that such enzymes might be snesitive to the presence of competing molecules. To provide a novel means of studying such "electrostatic competition" effects, computer simulation methodology has been developed to allow the diffusion and association of many solute molecules around a single enzyme to be simulated.