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Comment by genericpseudo | Hacker News Reader

Computational chemistry (and/or computational solid state physics) is a field with 50+ years of history and a ton of exceptionally active research groups.

Your most likely starting point is density functional theory; https://en.wikipedia.org/wiki/Density_functional_theory, https://en.wikipedia.org/wiki/Kohn–Sham_equations. Classical molecular mechanics is even older than that.

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Thanks! The article on density functional theory is very interesting so far.

Any idea on the second part of my question, though? Whether it might be possible to explicitly model the behavior of these higher-level constructs, e.g. modeling catenane interactions rather than molecular interactions.

what you're describing is essentially what people try to do with molecular dynamics and kinetic Monte Carlo methods, which are even older methods than density functional theory. There's currently a lot of interest in the materials community in developing ways to link these abstractions -- often highly abstracted models just aren't good enough for quantitative results, because they are difficult to parameterize, or they abstract away important physics.

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

Perfect! That's exactly the kind of thing I was thinking. Sounds like the different scales aren't really 'sealed off' as much as I was hoping, though, and that underlying details are still critical to doing actual work in the field :/ Ah, well.

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