“Buffer zone” with “Enzyme kinetics” – both very different concepts – was fruitful with a single conceptual result: Adaptive Quantum Mechanics / Molecular Mechanics modeling. It allows them to travel from one scale to another when needed. They can go from Coarse Grained through a buffer molecule like Water (with which they have good QM and MM matched), to Molecular mechanics. Then from molecular mechanics they can go through another buffer zone to quantum mechanics when needed. Or visa versa: quantum through buffer to molecular through another buffer to coarse, all on the fly. I like this because it has scaling-function as my “vestibule/air lock” which makes the gradient not PRESSURE differential but SCALE differential. What that is CALLED I don’t know yet but I feel as if I’ve come across it before.

“Buffer zone” with “Enzyme kinetics” – both very different concepts – was fruitful with a single conceptual result: Adaptive Quantum Mechanics / Molecular Mechanics modeling. It allows them to travel from one scale to another when needed. They can go from Coarse Grained through a buffer molecule like Water (with which they have good QM and MM matched), to Molecular mechanics. Then from molecular mechanics they can go through another buffer zone to quantum mechanics when needed.
 
Or visa versa: quantum through buffer to molecular through another buffer to coarse, all on the fly.
 
I like this because it has scaling-function as my “vestibule/air lock” which makes the gradient not PRESSURE differential but SCALE differential. What that is CALLED I don’t know yet but I feel as if I’ve come across it before.

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