FUTURE-DIRECTIONS FOR COMBINING MOLECULAR AND CONTINUUM MODELS IN PROTEIN SIMULATIONS

In order to perform useful computer simulations on protein molecules, models that combine atomistic and continuum approaches will be necessa ry. The use of continuum models will reduce the number of system varia bles and allow studies of longer time scales. On the other hand, one w ill still need to retain atomic detail in certain parts of the protein molecule, such as an enzyme active site. Most of the important advanc es to date have been continuum models of the surrounding solvent, but simplified descriptions of the protein itself also are being developed . Finally,, in order to study these several different levels of comple xity simultaneously in a single simulation, it will be necessary to us e modern software engineering techniques. (C) 1998 Elsevier Science Lt d. All rights reserved.