Howdy all. Would anyone care to venture the charges I should use, or the
format of the patch I might use to account for a water bound to the Fe(III)
of Kuriyan's TOPH19X.HEM? The Fe will be bound CYS on the other side.
Most importantly I need suggestions for type and charge of the O of the water,
and the new Fe charge. . .
Many thanks!
Darren Nickerson
New Chemistry Laboratory
University of Oxford
