Chemistry Reference
In-Depth Information
which are caused by the different geometries, the E64c molecule was fixed at its
geometry in the enzyme-inhibitor complex, and the ED and its derivates were
computed for gas phase (p/g), polar solvent (p/s), and two different enzyme environ-
ments. The abbreviation p/p(S
1
) denotes the real situation in the enzyme, i.e., the
thiolate is negatively charged. For p/p(S
0
), the charge of the thiolate is artificially set to
0.07 e. This variation allows analyzing how such a strong change in the environment
influences the ED of the inhibitor. Figure
15
shows the corresponding contour plot
Fig. 15 Contour plot representation of the Laplacian of E64c in the epoxide plane. The values of
the (3,+1) critical points are given. Abbreviations for geometry/environment can be taken from
Table
16
