Chemistry Reference
In-Depth Information
Fig. 10 Influence of the environment on the electrostatic potential of AMCHA. The geometries
were optimized for the crystal (
left
) and the protein (
right
), respectively. The environment in which
the EDs were computed is also indicated. The last row gives gas phase values at different
geometries
environment, the difference reduces to about 9% showing that both geometry and
environment influence the density properties in a similar manner. The absolute
difference (24.1 vs. 29.8 e/
˚
5
) is again smaller than the experimental error bars.
