Chemistry Reference
In-Depth Information
Fig. 6 Hydrogen bonds are indicated by
arrows
. Their lengths are given in
˚
.(a) Orientation
of
trans
-4-(aminomethyl)cyclohexane-1-carboxylic acid (AMCHA) in the reversible inhibitor-
enzyme complex with the K1
Pg
(1CEB-crystal structure) [
101
]. (b) Orientation of AMCHA in the
crystal of the pure compound [
104
]
As discussed above, B3-LYP seems to be sufficiently accurate to determine
trends in EDs.
Methods that exploit the periodic symmetry of the crystal lattice are well
suited to study the influence of crystal environments. However, as the topologi-
cal properties of the ED and especially its Laplacian values are a strong
function of the chosen theoretical approximations, it is not appropriate to
compare data obtained from the QM/MM approach discussed above with data
computed with periodic boundary conditions. Thus, a QM/MM approach was
