Subject: Active site in AutoDock

From: andre mauricio de oliveira <[email-masked]>
Date: Mon, 7 May 2001 17:51:27 -0300 (BSC)

Dear all,
	
	I am a new user of AutoDock 3 and have some methodological
concerns to be solved:

	(1) Does the program have any internal subroutine to define the
active site of the protein, once it makes *no* Connolly surface
calculation likewise Dock does? 
	(2) If no, the GRID calculation with the entire protein is enough
to define the active site taking into account *only* the energy values?
	(3) Will this hypothetical site (inferred from the energy values)
match the real site as can be obtained from chrystallographic structure?

	Responses will be summarised.

Andre Mauricio de Oliveira

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