I spoke to some researchers about this while working for a Science and Technology Research center affiliated with the regional supercomputer center. I was told that there are still far too many molecules in a single cell to simulate fully, but that simulations had been run with state of the art quantum physics simulation software for some dozens or hundreds of molecules over several femtoseconds. The researcher told me that this took several weeks of supercomputer time, and that when the results were examined one take-away was that "around biological molecules, water seems to behave in an exceedingly ordered manner" as if the water molecules themselves are an integral part of the machinery, not just a medium they're suspended in.