I build and optimize molecules using computational chemistry software for fun.

Tell me more. I’m no rocket surgeon, so use comprehensively monosyllabic word thingys.

I’ve read that some do it to help the scientific community figure out stuff. What though. Idk.

Is AI doing this too? Is it faster, better, more creative at optimizing?

Aren’t molecules already optimized, so what are you actually doing? Folding them? What does that even mean?

Help me understand.

Molecules that have been made are. Molecules that I investigate havent been made yet. They’re drawn in jmol by hand and need to have their structures optimized otherwise you can’t accurately calculate those molecules’ properties. Eg. Raman spectra, strength of interactions between them and other molecules or ions, what the orbitals look like i.e how the molecule is actually held together or in the case of plane wave calculations and with the assistance of other software, you can design and build new materials with interesting properties. Eg. Stronger materials, materials that exhibit linearity in transistors (nanotubes are an example of this but so far various issues with their manufacturer has not lead to strong evidence of this in experiments for a number of reasons)