Modeling Halo-benzenes in XED3

There has been some debate recently over the modeling of protein-ligand interactions. Herein we show how XED3 models interactions to the halo-benzenes and to a range of other hetero-aromatics. It is interesting to contrast the MEPs for the halo-benzenese with those reported in a recent QM study.

halo-benzenes_XED3

Below is the MEPs for a range of hetero-aromatics as modelled in Forge. Interested? Try it for yourself with a free demo or get TorchLite free for 12 months.

hets_XED3