These short DDDT WU's crunch in around 25 mins on one of my quad-core machines - that equates to around 210-220 units a day.

These short DDDT WU's crunch in around 25 mins on one of my quad-core machines - that equates to around 210-220 units a day.

Unfortunately there seems to be a 199 WU a day download limit in place, is there any chance this can be raised to allow for this?

Not a chance. Anyone who understands the complexity of protein folding, the number of proteins involved in biology, iterative and chaotic systems, and just what the idea of a number of magnitude of 10 to hundreth power is (sorry, I don't know how to write scientific notation in this forum) would know there are not enough computer cycles available worldwide to solve all these problems. Especially to the degree of precision that many scientists would like. More power, more speed, better software and better problem solving algorithms and techniques will always be needed.

Cheers

As Figure 5 indicates, as the degree of sophistication of the treatment of the interatomic interactions increases, it becomes more and more difficult to exhaustively simulate the entire process of protein folding, because the computational requirements rise so quickly. However, all approaches have been fruitful, some workers choosing to take advantage of the ability to simulate the entire folding process, albeit at a lower level of sophistication of interatomic interactions. Others have focused their efforts on higher quality treatment of the interactions, but with much less exhaustive exploration of the folding process. The addition of hardware with the capabilities planned for Blue Gene should significantly improve the ability to perform simulations of many degrees of sophistication. The current plan for the Blue Gene project is to use all-atom explicit solvent simulations as our first targeted approach.

Despite strong growth in computing power we can anticipate for the foreseeable future, high-throughput experimental methods and growing libraries of potential ligands generate a range of potential experiments that dwarf even these resources.