[Dock-fans] negatively charged sulfonamides

[Eric Pettersen]

Hi all,
	The issue was raised recently about problems with Chimera's treatment  
of metal-coordinating sulfonamides.  It's been decided to treat such  
an amide as NH-.  It's been proposed that this may be hard to deal  
with in some docking scoring methods because of the ionization  
energy.  The question is how much of an issue is it?  If it was a big  
deal then I could provide an option to treat the amide as NH2  
instead.  Of course, I don't want to write the code to handle the  
option unless I really need to!

--Eric


                         Eric Pettersen
                         UCSF Computer Graphics Lab
                         http://www.cgl.ucsf.edu


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