I'm looking to collaborate on a sucrose derivative computational project that predicts relative sweetness values using relatively simple FMO theory. I have done preliminary calculations, have gotten a positive correlation, and I'm willing to share the data. I'd like some assistance with the computational chemistry, preferably someone with experience calculating MO energies while taking into account conformational effects.
Any takers?
Hello, using DFT calculations or ab-initio calculations we can study the energy levels of molecular orbitals employing the proper theoretical methodology depending upon the type of molecules we chose, but how will you determine the sweetness of sugers correlating with energy levels of molecular orbitals? if interested you can message me back.
Best
I'm a taker. I've been doing this for a long time. Send me a private message. Or send me a message at [email protected]
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