ADL: anormality in grid maps?

alfredoq@dqo.fcq.unc.edu.ar alfredoq at dqo.fcq.unc.edu.ar
Wed Sep 8 07:53:14 PDT 2004


Dear Autodock user: I am trying to dock some new molecules into a subsite of 
the protein human serum albumin. The thing is that I obtained the grid map for 
the desired portion of the molecule, an I sometimes get in the electrostatic 
potential map values of energy very negative (like -630000), and of course when 
using these grids the docking energies are extremely low. Other times, when 
changing the position of the grid or changing the grid sapcign this doesnt 
happen, obtaining minimuns in this grid of -60000 for example. I was wondering 
if these values of energy  are erroneous or not, and why are they appearing. To 
anyone that could help, I would appreciate it
Thank you very much

Alfredo Quevedo



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Universidad Nacional de Cordoba, Fac. Cs. Quimicas
http://www.fcq.unc.edu.ar



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