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Property space study

Acetylcholine MEP surface

We investigated the solvent effects on the conformational and property spaces throug long (30 ns) molecular dynamics simulations. Considering the acetylcholine as solute, chosen for its biological relevance, and water, chloroform, methanol, hydrated octanol, membrane model as solvents, we found that a polar medium tends to favor polar conformers, whereas the opposite is true for a solvent of low polarity. This result was obtained calculationg for each of the 6000 conformers stored in the MD trajectory files, various geometric and physicochemical properties:  N+-C8 distance, solvent-accessible surface area (SAS), polar surface area (PSA), dipole moment and lipophilicity (virtual logP).