In this line of research we are studying the conformational diversity of several neurotransmitters in solution, including acetycholine, nicotine and muscarine. By predicting the energies of the various conformers using quantum mechanics and implicit solvent molecules, we aim to better understand their interaction with receptors. We can predict critical bond distances and thus identify whether certain conformers are bioactive. Comparing these predictions with the limited experimental data available for some of the neurotransmitters allows us to make meaningful predictions when experimental data is not yet available.

References

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