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NAD+ atomic charges

Jordi Benach jordi at barra.csb.ki.se
Wed Nov 5 09:31:12 EST 1997

Dear all,

Does someone how to get the best estimate for 
atomic charges in a NAD+ molecule?, as well as
pK values of some of its protonable -OH groups.
(or should I just take the pK from a ribose
and a phosphate?).

I checked x-plor's topology.nad file and I found that
the N atom (N1N) in the nicotinamide ring has a
negative charge (-0.2). I always thought that
this atom would be positively charged. 



Jordi Benach, M.Sc.
PhD Student X-Ray Unit
Karolinska Institute, Center for Structural Biochemistry
Dep of Biosciences, NOVUM, S-141 57 HUDDINGE, SWEDEN
Phone: +46-8-6089177	Fax: +46-8-6089290	E-mail: jordi.benach at csb.ki.se
Web page:http://www.csb.ki.se/users/xray/jordi/jordi.html

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