Hi,
I have been performing pbsa calculations for charge ligands like
glycosaminoglycans. But I the PBTOTAL is high negative (-1000 Kcal/mol)
which is not accurate. I used the internal pbsa electrostatic potential
calculator in amber 9 rather than external programs like delphi. Is it
possible that internal pbsa will not work for charged ligands according to
this tutorial.
http://www.teokem.lu.se/~ulf/Methods/mm_pbsa.html
Do I need external program or there is something wrong with my calculations?
Kindly advice.
Cheers,
Neha
Curtin university of technology
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Received on Sun Aug 19 2007 - 06:07:59 PDT
