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I upvoted this because it's an interesting take, but it doesn't feel like it's true. Chemists pick new molecules to experiment with primarily because they're si
by dmurray 5y ago
I upvoted this because it's an interesting take, but it doesn't feel like it's true. Chemists pick new molecules to experiment with primarily because they're similar to old ones that solve a particular problem (cure a disease, colour an emulsion, explode very fast...), not because they tried computational simulation of those molecules and couldn't overcome precision/chaos issues.
- 41b696ef1113 5y ago>...not because they tried computational simulation of those molecules and couldn't overcome precision/chaos issues. Existing simulations are slow and inaccurate. Why waste your time generating computational results that you do not trust when you can just iterate on existing molecules and have them in hand, ready for testing?
- whatshisface 5y agoIf a molecule solves a particular problem, then it is neither so unstable that a poor simulation could predict its instability, nor so stable that a poor simulation could predict its stability. The molecules that are the easiest to predict computationally tend to be the least interesting. The energy difference between the bound and unbound states has to be small for it to be interesting which automatically puts it in the realm of difficult simulation. So no, chemists do not pick difficult molecules on purpose - they do so because difficulty and interestingness originate from the same place.