[Dock-fans] dock -internal energy and grid score

Mary Varughese maryvj1985 at gmail.com
Sun Feb 10 21:08:25 PST 2013


Hi,

I docked a ligand to a DNA. But its internal energy is very high about 500.
Could this conformation be used.?
Also i want to calculate the grid score of a particular conformation.
So i dont want blind dock and dock in a particular region ; because with a
radius as small as 4.0 itself i couldnt get the particular conformation i
want.
Could i calculate dock score without allowing dock to decide the
conformation itself, but calculate grid score of the conformation specified
by me.
Please help me in this issue

thanking you
-- 
Mary Varughese
Research Scholar
School of Pure and Applied Physics
Mahatma Gandhi University
India
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