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So cool!

I can see how a cell is far too complicated to contemplate at this time. But, if focusing on the video of the DNA replication complex. (DNA strand + a few enzymes), I wonder if it could be in the realm of doable within the coming years or decades.

Re water... yea... I suspect explicit solvents are the way to go. So, you are not just simulating the protein and DNA molecules, but also each water.

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I believe the simulation I spoke to the researcher about was around 100 atoms cubed. So 1,000,000 atoms. Numbers vary wildly with cell size, but a typical cell might contain 100 trillion atoms. So, a factor of 100,000 difference in scale. Which would be between 16 and 17 doublings. Around 25 years given Moore's law. The conversation happened probably 8 years ago, so only 17 years to go! lol

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