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A lot of materials science is already done through simulation, same with a large chunk of chemistry and biology. That fraction will only increase over time.

https://en.wikipedia.org/wiki/Computational_chemistry

https://en.wikipedia.org/wiki/Computational_biology

https://en.wikipedia.org/wiki/Computational_materials_scienc...

These fields are all going through a tremendous acceleration right now.

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I am aware of advances, but I think a large chunk is a stretch in various ways. We'll just see what happens - simulating even a glass of water fully is tough.
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That depends on the granularity of your simulation. For most - not all - purposes a glass of water can be simulated coarsely or by simulating a far smaller amount with greater fidelity and then to extrapolate.

For useful materials science the numbers are still large but far lower than the numbers involved in 'a glass of water'.

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I really depends on what is needed. If you know that something quite "coarse" is enough to create/uncover room temperature superconductors with high critical current - fair enough. Again, we'll see what happens.
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With the kind of compute they have at their disposal 'quite coarse' may actually be 'impressively detailed' and that is why I think they have an edge on this kind of stuff. It's like being able to borrow a trillion and then to go play research lab, it would be highly surprising if they weren't able to monetize such a head start.
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