[ccp4bb]: di-citrate complex

[Deena Oren <oren@cabm.rutgers.edu>]

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Hi all,

I have a structure that has two citrate molecules strongly associated to
each other through their C6 carboxylate groups. 
Has anyone had this type of inter-carboxylate interaction?
How do I describe this tight association so that X-plor will not have them
repel each other? Will it be sufficient to explicitely protonate the
acidic groups?

Thanks


Deena Oren, PhD                                  732-235-4498
Center for Advanced Biotechnology and Medicine
Rutgers University
679 Hoes ln                                 fax: 732-235-5669
Piscataway, NJ 08854			oren@cabm.rutgers.edu