Mescaline

This is a representation of the minimum energy conformer of mescaline free base, shown as a ball and spoke model. Minimization was carried out in a vacuum (i.e. without any solvent molecules around the molecule), using semiempirical methods and the AM1 Hamiltonian as implemented in the Spartan software package (v. 4, Wavefunction, Inc) and running on a Silicon Graphics Indigo 2 workstation. The molecular electrostatic potential (MEP) has been mapped onto the electron density surface of the molecule (shown as a mesh surface). Blue regions are more negative, moving to more positive potential in red regions. Barely visible inside the mesh density surface, are transparent surfaces representing the highest occupied molecular orbital (HOMO) of this molecule. The phases of the lobes of the HOMO are represented either as blue or red. Very early research on psychedelics suggested that the energy of the HOMO was an important determinant of activity, although it is not clear today that this is particularly the case.

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