Internal Ligand Energy in Autodock



Hi All,
 I am trying to determine how Autodock calculates the internal energies of the
 docked poses generated from a docking run.  There is plenty of documentation
 on how the intermolecular energies are calculated (main references from the
 Autodock site) but I was not able to find anything in the literature on how
 Autodock calculates the internal energies except for a brief mention that it
 happens (J. Comp. Chem. 1998 and J. Mol. Rec. 1996).
 > From what I can understand, pairwise interactions between all the ligand
 atoms
 are calculated and summed for internal energy, vs the interactions between the
 ligand and receptor atoms for intermolecular energy.  Is this right?  And does
 the calculation take into account any out of plane distortions and non-ideal
 bond angles and distances?
 Any information on this subject would be appreciated, or even a reference that
 I could look at.  Responses will be summarized and posted.
 Thank you very much for your help,
 Robert
 ********************************
 Robert Flight
 Masters Student
 Department of Chemistry
 University of New Brunswick
 Fredericton, NB  Canada  E3B 6E2
 e-mail: L72K6 { *at * } unb.ca
 ********************************
 "A computer terminal is not some clunky old television with a typewriter in
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