A request for help on molecular modeling simulations.
- From: Gina Barbeau <gbarbeau $#at#$ eagle.ibc.edu>
- Subject: A request for help on molecular modeling simulations.
- Date: Wed, 16 Jul 1997 10:43:57 -0500 (CDT)
I am an undergrad Biochem student doing summer research on ligand-receptor
interactions. I would like to know what are good energy values to expect
when docking the protein ligand to the protein receptor. What kind of
values should I be looking for in the VDW, the electrical energy, and the
overall energy? How do I estimate that the energy is a good docking of
the two?
The software that I have to work with is Insight II on the SGI.
I would also appreciate any suggestions as to what minimization and
dynamics algorithms to use on Discover once I dock the two together to get
a better idea of "docked" conformation.
In advance, thank you for your help.
G. Barbeau
email: gbarbeau $#at#$ eagle.ibc.edu