ADL: Removing water molecules from macromolecules

Olivia Newman olivia.newman at bobcats.gcsu.edu
Sun Dec 15 14:57:53 PST 2013


Hello,

I am a student attempting to dock ligands to the macromolecule
acetylcholinesterase using autodock and pyrx. The tutorial states that you
should remove water molecules from the macromolecule before docking. This
confuses me because water molecules are naturally present in the active
site of AChE so wouldn't removing them give inaccurate values of the
inhibition concentration of certain drugs?

Thank you in advance for your time and assistance.
Olivia Newman


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