ADL: gasteiger charges

Demet Akten demet.akten at gmail.com
Wed May 7 03:59:06 PDT 2008


Dear all,

I have an inhibitor called "2-(p-aminophenyl)-6-methylbenzothiazole-7- 
sulfonic acid" for which I have calculated Gasteiger charges using  
ADT. It returned a non-integer charge of -1.5. Then I used PETRA  
server, the total charge is returned as -1, which is as expected  
(sulfate group carries one negative charge). When I check the charges  
assigned to every atom, I see differences which are significant for  
some atoms, between the results of ADT and PETRA. Do you think there  
might be a bug in ADT calculations?

Thank you,

Demet



Demet Akten-Akdogan, Ph.D.
Research Associate
Polymer Research Center
Bogazici University
email: demet.akten at gmail.com






More information about the autodock mailing list