[Dock-fans] gbsa hawkins

Andreia Palmeira andreiapalmeira at gmail.com
Mon Mar 12 08:12:59 PST 2007


I tried to do a docking considering the solvent effect. I've used
gbsa_hawkins.in and the mol2 file of the molecules that I've obtained from a
previous docking (from which I'd had very nice negative grid scores). When I
considered the solvent effect the values of GB/SA score became huge, higher
than 100 positive! My ligands have negative charges... I don't know if that
may be the problem when including the solvent. Is there anyway that I can
re-score my negatively charged molecules considering the solvent effect?

Thanks,
Andreia
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